From e032b39b8358a51bbc01a42b4a19b75686965f00 Mon Sep 17 00:00:00 2001 From: Pierre-Clement Simon Date: Tue, 15 Oct 2024 13:04:50 -0600 Subject: [PATCH 01/20] Update V&V index with val-2c --- doc/content/verification_and_validation/index.md | 1 + 1 file changed, 1 insertion(+) diff --git a/doc/content/verification_and_validation/index.md b/doc/content/verification_and_validation/index.md index 78e125b0..c79c8207 100644 --- a/doc/content/verification_and_validation/index.md +++ b/doc/content/verification_and_validation/index.md @@ -45,3 +45,4 @@ TMAP8 also contains [example cases](examples/tmap_index.md), which showcase how | Case | Title | | ------ | ---------------------------------------------- | | val-2b | [Diffusion Experiment in Beryllium](val-2b.md) | +| val-2c | [Test Cell Release Experiment](val-2c.md) | From cc1fd653992a8a74ecce08417f402570fda35db1 Mon Sep 17 00:00:00 2001 From: Pierre-Clement Simon Date: Fri, 18 Oct 2024 14:14:10 -0600 Subject: [PATCH 02/20] Add val-2c in TMAP8 V&V (Ref. #12) --- test/tests/val-2c/val-2c.i | 624 +++++++++++++++++++++++++++++++++++++ 1 file changed, 624 insertions(+) create mode 100644 test/tests/val-2c/val-2c.i diff --git a/test/tests/val-2c/val-2c.i b/test/tests/val-2c/val-2c.i new file mode 100644 index 00000000..bb4d1e56 --- /dev/null +++ b/test/tests/val-2c/val-2c.i @@ -0,0 +1,624 @@ +# Validation problem #2c from TMAP4/TMAP7 V&V document +# Test Cell Release Experiment based on +# D. F. Holland and R. A. Jalbert, "A Model for Tritium Concentration Following Tritium +# Release into a Test Cell and Subsequent Operation of an Atmospheric Cleanup Systen," +# Proceedings, Eleventh Symposium of Fusion Engineering, Novermber 18-22, 1985,. Austin, +# TX, Vol I, pp. 638-43, IEEE Cat. No. CH2251-7. + +# Note that the approach to model this validation case is different in TMAP4 and TMAP7. +# This input file reproduces the results shown in TMAP4. + +# Physical Constants (from PhysicalConstant.h) +kb = ${units 1.380649e-23 J/K} # Boltzmann constant from PhysicalConstants +# R = ${units 8.31446261815324 J/mol/K} # Gas constant from PhysicalConstants +NA = ${units 6.02214076e23 at/mol} # Avogadro's number from PhysicalConstants + +Curie = ${units 3.7e10 1/s} # desintegrations/s - activitiy of one curie +decay_rate_tritium = ${units 1.78199e-9 1/s/at} # desintegrations/s/atoms +conversion_Ci_atom = ${units ${fparse decay_rate_tritium / Curie} 1/at} # 1 Ci = ~4.81e-20 tritium at + + + +# Data used in TMAP4/TMAP7 case +temperature = ${units 303 K} +paint_thickness = ${units 0.16 mm -> mum} +mesh_num_nodes_paint = 12 # impose by manual mesh +mesh_node_size_paint = ${fparse paint_thickness/mesh_num_nodes_paint} +volume_enclosure = ${units 0.96 m^3 -> mum^3} +#### surface_area = ${units 5.6 m^2 -> mum^2} + +# Ci_per_gram_tritium = 9650 # Ci/g - from OSEH (Report). Radionuclide Safety Data Sheets. University of Michigan. +# tritium_mass = 3.01602932243 # u - from https://link.aps.org/doi/10.1103/PhysRevLett.114.013003 +# # @article{PhysRevLett.114.013003, +# # title = {Atomic Masses of Tritium and Helium-3}, +# # author = {Myers, E. G. and Wagner, A. and Kracke, H. and Wesson, B. A.}, +# # journal = {Phys. Rev. Lett.}, +# # volume = {114}, +# # issue = {1}, +# # pages = {013003}, +# # numpages = {5}, +# # year = {2015}, +# # month = {Jan}, +# # publisher = {American Physical Society}, +# # doi = {10.1103/PhysRevLett.114.013003}, +# # url = {https://link.aps.org/doi/10.1103/PhysRevLett.114.013003} +# # } +# conversion_u_g = 1.66053906892e-24 # g/u +# conversion_atoms_Ci = ${fparse 1 / tritium_mass / conversion_u_g / Ci_per_gram_tritium} # 2.0691312e+19 # atoms/Ci, i.e., number of atoms representing one Ci, used as conversion. + + +concentration_to_pressure_conversion_factor = '${units ${fparse kb * temperature} Pa*m^3 -> Pa*mum^3}' # J = Pa*m^3 + + +diffusivity_elemental_tritium = ${units 4.0e-12 m^2/s -> mum^2/s} +diffusivity_artificial_enclosure = ${fparse diffusivity_elemental_tritium*10} +# diffusivity_tritiated_water = ${units 1.0e-14 m^2/s -> mum^2/s} + +reaction_rate = '${units ${fparse 2.0e-10*conversion_Ci_atom} m^3/at/s -> mum^3/at/s}' # ~9.62e-30 m^3/at/s, close to the 1.0e-29 m3/atoms/s in TMAP4 ////// that seems OK, but I want to change it in my simulations to double check. +solubility_elemental_tritium = '${units ${fparse 4.0e19} 1/m^3/Pa -> 1/mum^3/Pa}' # molecules/microns^3/Pa = molecules*s^2/m^2/kg ////////// check starting units - might be mol/m^3/Pa, but the paper is unclear also, chcek molecule vs atoms. +# solubility_tritiated_water = '${units ${fparse 6.0e24} 1/m^3/Pa -> 1/mum^3/Pa}' # molecules/microns^3/Pa = molecules*s^2/m^2/kg ////////// check starting units - might be mol/m^3/Pa, but the paper is unclear + +# below is actually in molecules, not atoms +initial_T2_inventory = ${units ${fparse 10 / 2 / conversion_Ci_atom} at} # (equivalent to 10 Ci) - the 1/2 is to account for 2 tritium atoms per molecules, both contributing to activity +initial_T2_concentration = ${units ${fparse initial_T2_inventory / volume_enclosure} at/mum^3} +initial_T2_pressure = ${units ${fparse initial_T2_concentration * concentration_to_pressure_conversion_factor} Pa} # ~0.453 Pa (different from 0.434 in TMAP4 because of volume_enclosure = 0.96 m^3 != 1 m^3) +initial_H2O_pressure = ${fparse 714} # Pa ######## VERY WRONG FOR NOW FOR TESTING PURPOSES714 # /////////// + +### purge_gas_H2O_concentration = 714 # /////////// + +time_step = ${units 60 s} +time_end = ${units ${fparse 180000} s} + + + +# [Mesh] +# type = GeneratedMesh +# dim = 1 +# nx = 2 +# xmax = 1 +# [] + +# [Mesh] +# [cmg] +# type = CartesianMeshGenerator +# dim = 1 + +# dx = '${mesh_node_size_paint} ${mesh_node_size_paint} ${mesh_node_size_paint} ${mesh_node_size_paint} ${mesh_node_size_paint} ${mesh_node_size_paint} ${mesh_node_size_paint} ${mesh_node_size_paint} ${mesh_node_size_paint} ${mesh_node_size_paint} ${mesh_node_size_paint} ${mesh_node_size_paint} +# ${mesh_node_size_paint}' + +# subdomain_id = '0 0 0 0 0 0 0 0 0 0 0 0 +# 1 ' + +# [] +# [interface] +# type = SideSetsBetweenSubdomainsGenerator +# input = cmg +# primary_block = '0' # paint +# paired_block = '1' # enclosure +# new_boundary = 'interface' +# [] +# [interface_other_side] +# type = SideSetsBetweenSubdomainsGenerator +# input = interface +# primary_block = '1' # enclosure +# paired_block = '0' # paint +# new_boundary = 'interface_other' +# [] +# [] + +[Mesh] + [base_mesh] + type = GeneratedMeshGenerator + dim = 1 + nx = ${fparse mesh_num_nodes_paint + 2} + xmax = ${fparse paint_thickness + 2*mesh_node_size_paint} + [] + [subdomain_id] + input = base_mesh + type = SubdomainPerElementGenerator + subdomain_ids = '0 0 0 0 0 0 0 0 0 0 0 0 1 1' + [] + [interface] + type = SideSetsBetweenSubdomainsGenerator + input = subdomain_id + primary_block = '0' # paint + paired_block = '1' # enclosure + new_boundary = 'interface' + [] + [interface_other_side] + type = SideSetsBetweenSubdomainsGenerator + input = interface + primary_block = '1' # enclosure + paired_block = '0' # paint + new_boundary = 'interface_other' + [] +[] + + +[Variables] + # T2 partial pressure in the enclosure in Pa + [t2_enclosure_pressure] + block = 1 + initial_condition = ${initial_T2_pressure} + [] + # HT partial pressure in the enclosure in Pa + [ht_enclosure_pressure] + block = 1 + [] + # HTO partial pressure in the enclosure in Pa + [hto_enclosure_pressure] + block = 1 + [] + # H2O partial pressure in the enclosure in Pa + [h2o_enclosure_pressure] + block = 1 + initial_condition = ${initial_H2O_pressure} + [] + # concentration of T2 in the paint in atoms/microns^3 + [t2_paint_concentration] + block = 0 + [] + # # concentration of HT in the paint in atoms/microns^3 + # [ht_paint_concentration] + # block = 0 + # [] + # # concentration of HTO in the paint in atoms/microns^3 + # [hto_paint_concentration] + # block = 0 + # [] + # # concentration of H2O in the paint in atoms/microns^3 + # [h2o_paint_concentration] + # block = 0 + # [] +[] + +[AuxVariables] + # T2 concentration in the enclosure in atoms/microns^3 + [t2_enclosure_concentration] + block = 1 + [] + # HT concentration in the enclosure in atoms/microns^3 + [ht_enclosure_concentration] + block = 1 + [] + # HTO concentration in the enclosure in atoms/microns^3 + [hto_enclosure_concentration] + block = 1 + [] + # H2O concentration in the enclosure in atoms/microns^3 + [h2o_enclosure_concentration] + block = 1 + [] +[] + +[Kernels] + # In the enclosure + [t2_time_derivative] + type = TimeDerivative + variable = t2_enclosure_pressure + block = 1 + [] + [t2_diffusion] + type = MatDiffusion + variable = t2_enclosure_pressure + block = 1 + diffusivity = ${diffusivity_artificial_enclosure} + [] + [ht_time_derivative] + type = TimeDerivative + variable = ht_enclosure_pressure + block = 1 + [] + [ht_diffusion] + type = MatDiffusion + variable = ht_enclosure_pressure + block = 1 + diffusivity = ${diffusivity_artificial_enclosure} + [] + [hto_time_derivative] + type = TimeDerivative + variable = hto_enclosure_pressure + block = 1 + [] + [hto_diffusion] + type = MatDiffusion + variable = hto_enclosure_pressure + block = 1 + diffusivity = ${diffusivity_artificial_enclosure} + [] + [h2o_time_derivative] + type = TimeDerivative + variable = h2o_enclosure_pressure + block = 1 + [] + [h2o_diffusion] + type = MatDiffusion + variable = h2o_enclosure_pressure + block = 1 + diffusivity = ${diffusivity_artificial_enclosure} + [] + # reaction T2+H2O->HTO+HT + [reaction_1_t2] + type = ADMatReactionFlexible + variable = t2_enclosure_pressure + block = 1 + coeff = -1 + reaction_rate_name = reaction_rate_t2 + [] + [reaction_1_h2o] + type = ADMatReactionFlexible + variable = h2o_enclosure_pressure + block = 1 + coeff = -1 + reaction_rate_name = reaction_rate_t2 + [] + [reaction_1_hto] + type = ADMatReactionFlexible + variable = hto_enclosure_pressure + block = 1 + coeff = 1 + reaction_rate_name = reaction_rate_t2 + [] + [reaction_1_ht] + type = ADMatReactionFlexible + variable = ht_enclosure_pressure + block = 1 + coeff = 1 + reaction_rate_name = reaction_rate_t2 + [] + # reaction HT+H2O->HTO+H2 + [reaction_2_HT] + type = ADMatReactionFlexible + variable = ht_enclosure_pressure + block = 1 + coeff = -1 + reaction_rate_name = reaction_rate_ht + [] + [reaction_2_h2o] + type = ADMatReactionFlexible + variable = h2o_enclosure_pressure + block = 1 + coeff = -1 + reaction_rate_name = reaction_rate_ht + [] + [reaction_2_hto] + type = ADMatReactionFlexible + variable = hto_enclosure_pressure + block = 1 + coeff = 1 + reaction_rate_name = reaction_rate_ht + [] + + + # Injection of purge gas ///////////////////////////// + # extraction for analysis //////////////////////////// + + + # In the paint + [t2_paint_time] + type = TimeDerivative + variable = t2_paint_concentration + block = 0 + [] + [t2_paint_diffusion] + type = MatDiffusion + variable = t2_paint_concentration + block = 0 + diffusivity = '${diffusivity_elemental_tritium}' + [] + # [ht_paint_time] + # type = TimeDerivative + # variable = ht_paint_concentration + # block = 0 + # [] + # [ht_paint_diffusion] + # type = MatDiffusion + # variable = ht_paint_concentration + # block = 0 + # diffusivity = '${diffusivity_elemental_tritium}' + # [] + # [hto_paint_time] + # type = TimeDerivative + # variable = hto_paint_concentration + # block = 0 + # [] + # [hto_paint_diffusion] + # type = MatDiffusion + # variable = hto_paint_concentration + # block = 0 + # diffusivity = '${diffusivity_tritiated_water}' + # [] + # [h2o_paint_time] + # type = TimeDerivative + # variable = h2o_paint_concentration + # block = 0 + # [] + # [h2o_paint_diffusion] + # type = MatDiffusion + # variable = h2o_paint_concentration + # block = 0 + # diffusivity = '${diffusivity_tritiated_water}' + # [] +[] + +[AuxKernels] + [t2_enclosure_concentration] + type = ParsedAux + variable = 't2_enclosure_concentration' + coupled_variables = 't2_enclosure_pressure' + expression = 't2_enclosure_pressure / ${concentration_to_pressure_conversion_factor}' + block = 1 + [] + [ht_enclosure_concentration] + type = ParsedAux + variable = 'ht_enclosure_concentration' + coupled_variables = 'ht_enclosure_pressure' + expression = 'ht_enclosure_pressure / ${concentration_to_pressure_conversion_factor}' + block = 1 + [] + [hto_enclosure_concentration] + type = ParsedAux + variable = 'hto_enclosure_concentration' + coupled_variables = 'hto_enclosure_pressure' + expression = 'hto_enclosure_pressure / ${concentration_to_pressure_conversion_factor}' + block = 1 + [] + [h2o_enclosure_concentration] + type = ParsedAux + variable = 'h2o_enclosure_concentration' + coupled_variables = 'h2o_enclosure_pressure' + expression = 'h2o_enclosure_pressure / ${concentration_to_pressure_conversion_factor}' + block = 1 + [] +[] + +[InterfaceKernels] + # solubility at the surface of the paint + [t2_solubility] + type = ADInterfaceSorption + variable = t2_paint_concentration + neighbor_var = t2_enclosure_concentration # atoms/microns^3 + unit_scale_neighbor = ${fparse 1e18/NA} # to convert neighbor concentration to mol/m^3 + K0 = ${solubility_elemental_tritium} + Ea = 0 + n_sorption = 1 # Henry's law + temperature = ${temperature} + diffusivity = ${diffusivity_elemental_tritium} + # use_flux_penalty = true + # sorption_penalty = 8 #2.5 # default = 1 + boundary = 'interface' + [] +# [ht_solubility] +# type = ADInterfaceSorption +# variable = ht_paint_concentration +# neighbor_var = ht_enclosure_concentration # atoms/microns^3 +# unit_scale_neighbor = ${fparse 1e18/NA} # to convert neighbor concentration to mol/m^3 +# K0 = ${solubility_elemental_tritium} +# Ea = 0 +# n_sorption = 1 # Henry's law +# temperature = ${temperature} +# diffusivity = ${diffusivity_elemental_tritium} +# sorption_penalty = 1 # default +# boundary = 'interface' +# [] +# [hto_solubility] +# type = ADInterfaceSorption +# variable = hto_paint_concentration +# neighbor_var = hto_enclosure_concentration # atoms/microns^3 +# unit_scale_neighbor = ${fparse 1e18/NA} # to convert neighbor concentration to mol/m^3 +# K0 = ${solubility_tritiated_water} +# Ea = 0 +# n_sorption = 1 # Henry's law +# temperature = ${temperature} +# diffusivity = ${diffusivity_tritiated_water} +# sorption_penalty = 1 # default +# boundary = 'interface' +# [] +# [h2o_solubility] +# type = ADInterfaceSorption +# variable = h2o_paint_concentration +# neighbor_var = h2o_enclosure_concentration # atoms/microns^3 +# unit_scale_neighbor = ${fparse 1e18/NA} # to convert neighbor concentration to mol/m^3 +# K0 = ${solubility_tritiated_water} +# Ea = 0 +# n_sorption = 1 # Henry's law +# temperature = ${temperature} +# diffusivity = ${diffusivity_tritiated_water} +# sorption_penalty = 1 # default +# boundary = 'interface' +# [] +[] + +[Materials] + [reaction_rate_t2] + type = ADDerivativeParsedMaterial + coupled_variables = 't2_enclosure_concentration ht_enclosure_concentration hto_enclosure_concentration' + expression = '2 * ${reaction_rate} * t2_enclosure_concentration * (2*t2_enclosure_concentration + ht_enclosure_concentration + hto_enclosure_concentration)' + property_name = reaction_rate_t2 + block = 1 + [] + [reaction_rate_ht] + type = ADDerivativeParsedMaterial + coupled_variables = 't2_enclosure_concentration ht_enclosure_concentration hto_enclosure_concentration' + expression = '${reaction_rate} * ht_enclosure_concentration * (2*t2_enclosure_concentration + ht_enclosure_concentration + hto_enclosure_concentration)' + property_name = reaction_rate_ht + block = 1 + [] + # [reaction_rate_t2] ########################### + # type = ADDerivativeParsedMaterial + # coupled_variables = 't2_enclosure_concentration' + # expression = '2 * ${reaction_rate} * t2_enclosure_concentration * (2*t2_enclosure_concentration + 0)' + # property_name = reaction_rate_t2 + # block = 1 + # [] + [blank_material] + type = ConstantMaterial + value = 0 + property_name = constant + block = 0 + [] +[] + +[BCs] + # No flux toward the foil behind the paint, and no flux outside the enclosure + # The inflow and outflow in the enclosure are modeled as volumetric sources + # [right] + # type = NeumannBC + # value = 0 + # variable = 'all' + # boundary = 'right left' + # [] +[] + +[Postprocessors] + # Pressures in enclosure + [t2_enclosure_pressure] # (Pa) + type = PointValue + point = '${fparse paint_thickness} 0 0' # on the far side of the enclosure ################################## + variable = t2_enclosure_pressure + [] + [ht_enclosure_pressure] # (Pa) + type = PointValue + point = '${fparse paint_thickness} 0 0' # on the far side of the enclosure ################################## + variable = ht_enclosure_pressure + [] + [hto_enclosure_pressure] # (Pa) + type = PointValue + point = '${fparse paint_thickness} 0 0' # on the far side of the enclosure ################################## + variable = hto_enclosure_pressure + [] + [h2o_enclosure_pressure] # (Pa) + type = PointValue + point = '${fparse paint_thickness} 0 0' # on the far side of the enclosure ################################## + variable = h2o_enclosure_pressure + [] + + # Inventory in enclosure + [t2_enclosure_inventory] # (atoms/m^2) + type = ElementIntegralVariablePostprocessor + variable = t2_enclosure_concentration + block = 1 + [] + [ht_enclosure_inventory] # (atoms/m^2) + type = ElementIntegralVariablePostprocessor + variable = ht_enclosure_concentration + block = 1 + [] + [hto_enclosure_inventory] # (atoms/m^2) + type = ElementIntegralVariablePostprocessor + variable = hto_enclosure_concentration + block = 1 + [] + [h2o_enclosure_inventory] # (atoms/m^2) + type = ElementIntegralVariablePostprocessor + variable = h2o_enclosure_concentration + block = 1 + [] + + # Inventory in paint + [t2_paint_inventory] # (atoms/m^2) + type = ElementIntegralVariablePostprocessor + variable = t2_paint_concentration + block = 0 + [] + # [ht_paint_inventory] # (atoms/m^2) + # type = ElementIntegralVariablePostprocessor + # variable = ht_paint_concentration + # block = 0 + # [] + # [hto_paint_inventory] # (atoms/m^2) + # type = ElementIntegralVariablePostprocessor + # variable = hto_paint_concentration + # block = 0 + # [] + # [h2o_paint_inventory] # (atoms/m^2) + # type = ElementIntegralVariablePostprocessor + # variable = h2o_paint_concentration + # block = 0 + # [] + + [tritium_total_inventory] + type = LinearCombinationPostprocessor + pp_names = 't2_paint_inventory t2_enclosure_inventory ht_enclosure_inventory hto_enclosure_inventory' + pp_coefs = '2 2 1 1' + [] +[] + +[Debug] + show_var_residual_norms = true +[] + +[Preconditioning] + [smp] + type = SMP + full = true + [] +[] + +[Executioner] + type = Transient + solve_type = NEWTON #PJFNK + scheme = 'bdf2' + # automatic_scaling = true + dtmin = 1e-1 + # l_max_its = 15 + # nl_abs_tol = 1e-40 ########### + nl_rel_tol = 1e-7 ########### + # l_max_its = 10000 + # l_abs_tol = 1e-50 + # l_tol = 1e-05 + # petsc_options = '-snes_converged_reason -ksp_monitor_true_residual' + # petsc_options_iname = '-pc_type -mat_mffd_err' + # petsc_options_value = 'lu 1e-5' + # petsc_options = '-snes_converged_reason' + petsc_options_iname = '-pc_type' + petsc_options_value = 'lu' + # line_search = 'bt' + # line_search = 'none' + + end_time = ${time_end} + nl_max_its = 16 + [TimeStepper] + type = IterationAdaptiveDT + dt = ${time_step} + optimal_iterations = 12 + iteration_window = 1 + growth_factor = 1.1 + cutback_factor = 0.9 + [] + +[] + +[Outputs] + exodus = true + print_linear_residuals = false + perf_graph = true + [dof] + type = DOFMap + execute_on = 'initial' + [] + [csv] + type = CSV + execute_on = 'initial timestep_end' + [] +[] + + + +# ////////////////////////////////////////////////////////////////////////////////// + +# [ScalarKernels] +# [time] +# type = ODETimeDerivative +# variable = v +# [] +# [flux_sink] +# type = EnclosureSinkScalarKernel +# variable = v +# flux = scaled_flux_surface_left +# surface_area = '${surface_area}' +# volume = '${volume_enclosure}' +# concentration_to_pressure_conversion_factor = '${concentration_to_pressure_conversion_factor}' +# [] +# [] + From 07554b691275d87cb8aa1c7da8400d370c66de66 Mon Sep 17 00:00:00 2001 From: Pierre-Clement Simon Date: Sat, 19 Oct 2024 16:09:34 -0600 Subject: [PATCH 03/20] Create final draft of input file and create tests and gold files --- test/tests/val-2c/gold/val-2c_csv.csv | 62 +++ test/tests/val-2c/gold/val-2c_out.e | Bin 0 -> 310132 bytes test/tests/val-2c/tests | 18 + test/tests/val-2c/val-2c.i | 559 +++++++++++++------------- 4 files changed, 366 insertions(+), 273 deletions(-) create mode 100644 test/tests/val-2c/gold/val-2c_csv.csv create mode 100644 test/tests/val-2c/gold/val-2c_out.e create mode 100644 test/tests/val-2c/tests diff --git a/test/tests/val-2c/gold/val-2c_csv.csv b/test/tests/val-2c/gold/val-2c_csv.csv new file mode 100644 index 00000000..c5928bee --- /dev/null +++ b/test/tests/val-2c/gold/val-2c_csv.csv @@ -0,0 +1,62 @@ 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zGfYlhXiWQQ3J{jL`p(N)^!GL1ngkL;n77oKV?#n`d9I^6cy+5IW>&+D;SrgVHZl z!b!kLI8y!*>jJPy?FlS0zW{8`nttkY&;a(AhvcWWrvk^5{FHQW< zWialDYOShRr%WXc9uhlWHtW~#hr~{|_amVRkl0~&`Bmb3kl4CIK>zA{NNid|%&4Xc ziS^#U%;B4d#OfBlB+Gt~Sb?Ya;JHaiEG0;yD83Ad1-x}uJ-Hw;D-)dmR04@fm+f_^ z6(G@9@zgxyf4ncdF}`lYHYvZ6%b)h4t<{(FgS>_|^Ds;OY1;*Y9>_|cJfB@Xu^F$f z##2>poFt&*%zGijLZuD64nQxuaR(NzCFpfAE93BkBkn#3bJAJ3wu zcN6(-?4P0*wp}eO$&sj)R7rna_R)W(-@p5Npw)NAVh2$@Mz7bMJImKuv;AoY5VUJ; z@`^G6g0?S4`2ayV zF^%|HY+o+1=#nclcp$i&Wp+4y4G7ZoR&oj1fPG8%qAV*@!M=&t0FvX&jexfyJ2#hgfL=U_E?b zlIig^U>A&Ez3b8q?1!>KzE%A3=k-wFklXR1$Y_kNJ_T4k35*0SRR^$IEW-Pa+!U-9 z=CT(yTm`GSJNVu(B!JZn=Q{Vh{9yHbV;Z$_5LgW-84&y72Ub1hpO6vzgH^LrqUaHN zu&R7zYSHN>Sl!>MZlBEuRvF$;wZ?x3E3-Q?KjdEmE8Vhb!ejHl#$$7Q-Ct(N4)TjY zTUQGcD@+b<=Hb;^w mum} mesh_num_nodes_paint = 12 # impose by manual mesh mesh_node_size_paint = ${fparse paint_thickness/mesh_num_nodes_paint} volume_enclosure = ${units 0.96 m^3 -> mum^3} #### surface_area = ${units 5.6 m^2 -> mum^2} -# Ci_per_gram_tritium = 9650 # Ci/g - from OSEH (Report). Radionuclide Safety Data Sheets. University of Michigan. -# tritium_mass = 3.01602932243 # u - from https://link.aps.org/doi/10.1103/PhysRevLett.114.013003 -# # @article{PhysRevLett.114.013003, -# # title = {Atomic Masses of Tritium and Helium-3}, -# # author = {Myers, E. G. and Wagner, A. and Kracke, H. and Wesson, B. A.}, -# # journal = {Phys. Rev. Lett.}, -# # volume = {114}, -# # issue = {1}, -# # pages = {013003}, -# # numpages = {5}, -# # year = {2015}, -# # month = {Jan}, -# # publisher = {American Physical Society}, -# # doi = {10.1103/PhysRevLett.114.013003}, -# # url = {https://link.aps.org/doi/10.1103/PhysRevLett.114.013003} -# # } -# conversion_u_g = 1.66053906892e-24 # g/u -# conversion_atoms_Ci = ${fparse 1 / tritium_mass / conversion_u_g / Ci_per_gram_tritium} # 2.0691312e+19 # atoms/Ci, i.e., number of atoms representing one Ci, used as conversion. - +## Conditions +temperature = ${units 303 K} +## Conversion +Curie = ${units 3.7e10 1/s} # desintegrations/s - activitiy of one curie +decay_rate_tritium = ${units 1.78199e-9 1/s/at} # desintegrations/s/atoms +conversion_Ci_atom = ${units ${fparse decay_rate_tritium / Curie} 1/at} # 1 tritium at = ~4.81e-20 Ci concentration_to_pressure_conversion_factor = '${units ${fparse kb * temperature} Pa*m^3 -> Pa*mum^3}' # J = Pa*m^3 - +## Material properties diffusivity_elemental_tritium = ${units 4.0e-12 m^2/s -> mum^2/s} -diffusivity_artificial_enclosure = ${fparse diffusivity_elemental_tritium*10} -# diffusivity_tritiated_water = ${units 1.0e-14 m^2/s -> mum^2/s} - +diffusivity_artificial_enclosure = ${fparse diffusivity_elemental_tritium*1e3} +diffusivity_tritiated_water = ${units 1.0e-14 m^2/s -> mum^2/s} reaction_rate = '${units ${fparse 2.0e-10*conversion_Ci_atom} m^3/at/s -> mum^3/at/s}' # ~9.62e-30 m^3/at/s, close to the 1.0e-29 m3/atoms/s in TMAP4 ////// that seems OK, but I want to change it in my simulations to double check. solubility_elemental_tritium = '${units ${fparse 4.0e19} 1/m^3/Pa -> 1/mum^3/Pa}' # molecules/microns^3/Pa = molecules*s^2/m^2/kg ////////// check starting units - might be mol/m^3/Pa, but the paper is unclear also, chcek molecule vs atoms. -# solubility_tritiated_water = '${units ${fparse 6.0e24} 1/m^3/Pa -> 1/mum^3/Pa}' # molecules/microns^3/Pa = molecules*s^2/m^2/kg ////////// check starting units - might be mol/m^3/Pa, but the paper is unclear +solubility_tritiated_water = '${units ${fparse 6.0e24} 1/m^3/Pa -> 1/mum^3/Pa}' # molecules/microns^3/Pa = molecules*s^2/m^2/kg ////////// check starting units - might be mol/m^3/Pa, but the paper is unclear +# solubility_tritiated_water = '${units ${fparse 6.0e19} 1/m^3/Pa -> 1/mum^3/Pa}' # ////// THIS IS WRONG, BUT LOOS MORE REASONABLE -- molecules/microns^3/Pa = molecules*s^2/m^2/kg ////////// check starting units - might be mol/m^3/Pa, but the paper is unclear +## Initial conditions # below is actually in molecules, not atoms initial_T2_inventory = ${units ${fparse 10 / 2 / conversion_Ci_atom} at} # (equivalent to 10 Ci) - the 1/2 is to account for 2 tritium atoms per molecules, both contributing to activity initial_T2_concentration = ${units ${fparse initial_T2_inventory / volume_enclosure} at/mum^3} -initial_T2_pressure = ${units ${fparse initial_T2_concentration * concentration_to_pressure_conversion_factor} Pa} # ~0.453 Pa (different from 0.434 in TMAP4 because of volume_enclosure = 0.96 m^3 != 1 m^3) -initial_H2O_pressure = ${fparse 714} # Pa ######## VERY WRONG FOR NOW FOR TESTING PURPOSES714 # /////////// +# initial_T2_pressure = ${units ${fparse initial_T2_concentration * concentration_to_pressure_conversion_factor} Pa} # ~0.453 Pa (different from 0.434 in TMAP4 because of volume_enclosure = 0.96 m^3 != 1 m^3) +initial_H2O_pressure = ${units 714 Pa} # ######## VERY WRONG FOR NOW FOR TESTING PURPOSES - 714 # /////////// +initial_H2O_concentration = ${units ${fparse initial_H2O_pressure / concentration_to_pressure_conversion_factor} at/mum^3} -### purge_gas_H2O_concentration = 714 # /////////// +## Inflow and outflow +inflow = ${units 0.54 m^3/h -> mum^3/s} # inflow of normally moist (20% relative humidity) air at the same temperature as the enclosure +inflow_concentration = ${fparse initial_H2O_concentration * inflow / volume_enclosure} +outflow = ${units 0.06 m^3/h -> mum^3/s} # outflow of enclosure air -time_step = ${units 60 s} -time_end = ${units ${fparse 180000} s} +##### purge_gas_H2O_concentration = 714 # /////////// - - -# [Mesh] -# type = GeneratedMesh -# dim = 1 -# nx = 2 -# xmax = 1 -# [] - -# [Mesh] -# [cmg] -# type = CartesianMeshGenerator -# dim = 1 - -# dx = '${mesh_node_size_paint} ${mesh_node_size_paint} ${mesh_node_size_paint} ${mesh_node_size_paint} ${mesh_node_size_paint} ${mesh_node_size_paint} ${mesh_node_size_paint} ${mesh_node_size_paint} ${mesh_node_size_paint} ${mesh_node_size_paint} ${mesh_node_size_paint} ${mesh_node_size_paint} -# ${mesh_node_size_paint}' - -# subdomain_id = '0 0 0 0 0 0 0 0 0 0 0 0 -# 1 ' - -# [] -# [interface] -# type = SideSetsBetweenSubdomainsGenerator -# input = cmg -# primary_block = '0' # paint -# paired_block = '1' # enclosure -# new_boundary = 'interface' -# [] -# [interface_other_side] -# type = SideSetsBetweenSubdomainsGenerator -# input = interface -# primary_block = '1' # enclosure -# paired_block = '0' # paint -# new_boundary = 'interface_other' -# [] -# [] +## Numerical parameters +time_step = ${units ${fparse 60*1} s} # clean up .///////// +time_end = ${units ${fparse 180000*1} s} # clean up .///////// [Mesh] [base_mesh] @@ -134,60 +85,70 @@ time_end = ${units ${fparse 180000} s} [] [] - [Variables] - # T2 partial pressure in the enclosure in Pa - [t2_enclosure_pressure] + # T2 concentration in the enclosure in atoms/microns^3 + [t2_enclosure_concentration] block = 1 - initial_condition = ${initial_T2_pressure} + initial_condition = ${initial_T2_concentration} [] - # HT partial pressure in the enclosure in Pa - [ht_enclosure_pressure] + # HT concentration in the enclosure in atoms/microns^3 + [ht_enclosure_concentration] block = 1 [] - # HTO partial pressure in the enclosure in Pa - [hto_enclosure_pressure] + # HTO concentration in the enclosure in atoms/microns^3 + [hto_enclosure_concentration] block = 1 [] - # H2O partial pressure in the enclosure in Pa - [h2o_enclosure_pressure] + # H2O concentration in the enclosure in atoms/microns^3 + [h2o_enclosure_concentration] block = 1 - initial_condition = ${initial_H2O_pressure} + initial_condition = ${initial_H2O_concentration} [] # concentration of T2 in the paint in atoms/microns^3 [t2_paint_concentration] block = 0 [] - # # concentration of HT in the paint in atoms/microns^3 - # [ht_paint_concentration] - # block = 0 - # [] - # # concentration of HTO in the paint in atoms/microns^3 - # [hto_paint_concentration] - # block = 0 - # [] - # # concentration of H2O in the paint in atoms/microns^3 - # [h2o_paint_concentration] - # block = 0 - # [] + # concentration of HT in the paint in atoms/microns^3 + [ht_paint_concentration] + block = 0 + [] + # concentration of HTO in the paint in atoms/microns^3 + [hto_paint_concentration] + block = 0 + [] + # concentration of H2O in the paint in atoms/microns^3 + [h2o_paint_concentration] + block = 0 + [] [] [AuxVariables] - # T2 concentration in the enclosure in atoms/microns^3 - [t2_enclosure_concentration] - block = 1 + # Used to prevent negative concentrations + [bounds_dummy_h2o_paint_concentration] + order = FIRST + family = LAGRANGE [] - # HT concentration in the enclosure in atoms/microns^3 - [ht_enclosure_concentration] - block = 1 - [] - # HTO concentration in the enclosure in atoms/microns^3 - [hto_enclosure_concentration] - block = 1 + [bounds_dummy_h2o_enclosure_concentration] + order = FIRST + family = LAGRANGE [] - # H2O concentration in the enclosure in atoms/microns^3 - [h2o_enclosure_concentration] - block = 1 +[] + +[Bounds] + # To prevent negative concentrations + [h2o_paint_concentration_lower_bound] + type = ConstantBounds + variable = bounds_dummy_h2o_paint_concentration + bounded_variable = h2o_paint_concentration + bound_type = lower + bound_value = -1e-3 + [] + [h2o_enclosure_concentration_lower_bound] + type = ConstantBounds + variable = bounds_dummy_h2o_enclosure_concentration + bounded_variable = h2o_enclosure_concentration + bound_type = lower + bound_value = -1e-3 [] [] @@ -195,73 +156,107 @@ time_end = ${units ${fparse 180000} s} # In the enclosure [t2_time_derivative] type = TimeDerivative - variable = t2_enclosure_pressure + variable = t2_enclosure_concentration + block = 1 + [] + [t2_outflow] + type = MaskedBodyForce + variable = t2_enclosure_concentration + value = '-1' + mask = t2_enclosure_concentration_outflow block = 1 [] [t2_diffusion] type = MatDiffusion - variable = t2_enclosure_pressure + variable = t2_enclosure_concentration block = 1 diffusivity = ${diffusivity_artificial_enclosure} [] [ht_time_derivative] type = TimeDerivative - variable = ht_enclosure_pressure + variable = ht_enclosure_concentration + block = 1 + [] + [ht_outflow] + type = MaskedBodyForce + variable = ht_enclosure_concentration + value = '-1' + mask = ht_enclosure_concentration_outflow block = 1 [] [ht_diffusion] type = MatDiffusion - variable = ht_enclosure_pressure + variable = ht_enclosure_concentration block = 1 diffusivity = ${diffusivity_artificial_enclosure} [] [hto_time_derivative] type = TimeDerivative - variable = hto_enclosure_pressure + variable = hto_enclosure_concentration + block = 1 + [] + [hto_outflow] + type = MaskedBodyForce + variable = hto_enclosure_concentration + value = '-1' + mask = hto_enclosure_concentration_outflow block = 1 [] [hto_diffusion] type = MatDiffusion - variable = hto_enclosure_pressure + variable = hto_enclosure_concentration block = 1 diffusivity = ${diffusivity_artificial_enclosure} [] [h2o_time_derivative] type = TimeDerivative - variable = h2o_enclosure_pressure + variable = h2o_enclosure_concentration + block = 1 + [] + [h2o_inflow] + type = MaskedBodyForce + variable = h2o_enclosure_concentration + mask = ${inflow_concentration} + block = 1 + [] + [h2o_outflow] + type = MaskedBodyForce + variable = h2o_enclosure_concentration + value = '-1' + mask = h2o_enclosure_concentration_outflow block = 1 [] [h2o_diffusion] type = MatDiffusion - variable = h2o_enclosure_pressure + variable = h2o_enclosure_concentration block = 1 diffusivity = ${diffusivity_artificial_enclosure} [] # reaction T2+H2O->HTO+HT [reaction_1_t2] type = ADMatReactionFlexible - variable = t2_enclosure_pressure + variable = t2_enclosure_concentration block = 1 coeff = -1 reaction_rate_name = reaction_rate_t2 [] [reaction_1_h2o] type = ADMatReactionFlexible - variable = h2o_enclosure_pressure + variable = h2o_enclosure_concentration block = 1 coeff = -1 reaction_rate_name = reaction_rate_t2 [] [reaction_1_hto] type = ADMatReactionFlexible - variable = hto_enclosure_pressure + variable = hto_enclosure_concentration block = 1 coeff = 1 reaction_rate_name = reaction_rate_t2 [] [reaction_1_ht] type = ADMatReactionFlexible - variable = ht_enclosure_pressure + variable = ht_enclosure_concentration block = 1 coeff = 1 reaction_rate_name = reaction_rate_t2 @@ -269,21 +264,21 @@ time_end = ${units ${fparse 180000} s} # reaction HT+H2O->HTO+H2 [reaction_2_HT] type = ADMatReactionFlexible - variable = ht_enclosure_pressure + variable = ht_enclosure_concentration block = 1 coeff = -1 reaction_rate_name = reaction_rate_ht [] [reaction_2_h2o] type = ADMatReactionFlexible - variable = h2o_enclosure_pressure + variable = h2o_enclosure_concentration block = 1 coeff = -1 reaction_rate_name = reaction_rate_ht [] [reaction_2_hto] type = ADMatReactionFlexible - variable = hto_enclosure_pressure + variable = hto_enclosure_concentration block = 1 coeff = 1 reaction_rate_name = reaction_rate_ht @@ -306,69 +301,38 @@ time_end = ${units ${fparse 180000} s} block = 0 diffusivity = '${diffusivity_elemental_tritium}' [] - # [ht_paint_time] - # type = TimeDerivative - # variable = ht_paint_concentration - # block = 0 - # [] - # [ht_paint_diffusion] - # type = MatDiffusion - # variable = ht_paint_concentration - # block = 0 - # diffusivity = '${diffusivity_elemental_tritium}' - # [] - # [hto_paint_time] - # type = TimeDerivative - # variable = hto_paint_concentration - # block = 0 - # [] - # [hto_paint_diffusion] - # type = MatDiffusion - # variable = hto_paint_concentration - # block = 0 - # diffusivity = '${diffusivity_tritiated_water}' - # [] - # [h2o_paint_time] - # type = TimeDerivative - # variable = h2o_paint_concentration - # block = 0 - # [] - # [h2o_paint_diffusion] - # type = MatDiffusion - # variable = h2o_paint_concentration - # block = 0 - # diffusivity = '${diffusivity_tritiated_water}' - # [] -[] - -[AuxKernels] - [t2_enclosure_concentration] - type = ParsedAux - variable = 't2_enclosure_concentration' - coupled_variables = 't2_enclosure_pressure' - expression = 't2_enclosure_pressure / ${concentration_to_pressure_conversion_factor}' - block = 1 + [ht_paint_time] + type = TimeDerivative + variable = ht_paint_concentration + block = 0 [] - [ht_enclosure_concentration] - type = ParsedAux - variable = 'ht_enclosure_concentration' - coupled_variables = 'ht_enclosure_pressure' - expression = 'ht_enclosure_pressure / ${concentration_to_pressure_conversion_factor}' - block = 1 + [ht_paint_diffusion] + type = MatDiffusion + variable = ht_paint_concentration + block = 0 + diffusivity = '${diffusivity_elemental_tritium}' [] - [hto_enclosure_concentration] - type = ParsedAux - variable = 'hto_enclosure_concentration' - coupled_variables = 'hto_enclosure_pressure' - expression = 'hto_enclosure_pressure / ${concentration_to_pressure_conversion_factor}' - block = 1 + [hto_paint_time] + type = TimeDerivative + variable = hto_paint_concentration + block = 0 [] - [h2o_enclosure_concentration] - type = ParsedAux - variable = 'h2o_enclosure_concentration' - coupled_variables = 'h2o_enclosure_pressure' - expression = 'h2o_enclosure_pressure / ${concentration_to_pressure_conversion_factor}' - block = 1 + [hto_paint_diffusion] + type = MatDiffusion + variable = hto_paint_concentration + block = 0 + diffusivity = '${diffusivity_tritiated_water}' + [] + [h2o_paint_time] + type = TimeDerivative + variable = h2o_paint_concentration + block = 0 + [] + [h2o_paint_diffusion] + type = MatDiffusion + variable = h2o_paint_concentration + block = 0 + diffusivity = '${diffusivity_tritiated_water}' [] [] @@ -383,50 +347,57 @@ time_end = ${units ${fparse 180000} s} Ea = 0 n_sorption = 1 # Henry's law temperature = ${temperature} - diffusivity = ${diffusivity_elemental_tritium} + diffusivity = diffusivity_elemental_tritium # use_flux_penalty = true - # sorption_penalty = 8 #2.5 # default = 1 + # flux_penalty = 5e5 + # sorption_penalty = 1e4 #2.5 # default = 1 + boundary = 'interface' + [] + [ht_solubility] + type = ADInterfaceSorption + variable = ht_paint_concentration + neighbor_var = ht_enclosure_concentration # atoms/microns^3 + unit_scale_neighbor = ${fparse 1e18/NA} # to convert neighbor concentration to mol/m^3 + K0 = ${solubility_elemental_tritium} + Ea = 0 + n_sorption = 1 # Henry's law + temperature = ${temperature} + diffusivity = diffusivity_elemental_tritium + # use_flux_penalty = true + # flux_penalty = 5e5 + # sorption_penalty = 1e4 #2.5 # default = 1 + boundary = 'interface' + [] + [hto_solubility] + type = ADInterfaceSorption + variable = hto_paint_concentration + neighbor_var = hto_enclosure_concentration # atoms/microns^3 + unit_scale_neighbor = ${fparse 1e18/NA} # to convert neighbor concentration to mol/m^3 + K0 = ${solubility_tritiated_water} + Ea = 0 + n_sorption = 1 # Henry's law + temperature = ${temperature} + diffusivity = diffusivity_tritiated_water + # use_flux_penalty = true + # flux_penalty = 5e5 + # sorption_penalty = 1e4 #2.5 # default = 1 + boundary = 'interface' + [] + [h2o_solubility] + type = ADInterfaceSorption + variable = h2o_paint_concentration + neighbor_var = h2o_enclosure_concentration # atoms/microns^3 + unit_scale_neighbor = ${fparse 1e18/NA} # to convert neighbor concentration to mol/m^3 + K0 = ${solubility_tritiated_water} + Ea = 0 + n_sorption = 1 # Henry's law + temperature = ${temperature} + diffusivity = diffusivity_tritiated_water + # use_flux_penalty = true + # flux_penalty = 5e5 + # sorption_penalty = 1e4 #2.5 # default = 1 boundary = 'interface' [] -# [ht_solubility] -# type = ADInterfaceSorption -# variable = ht_paint_concentration -# neighbor_var = ht_enclosure_concentration # atoms/microns^3 -# unit_scale_neighbor = ${fparse 1e18/NA} # to convert neighbor concentration to mol/m^3 -# K0 = ${solubility_elemental_tritium} -# Ea = 0 -# n_sorption = 1 # Henry's law -# temperature = ${temperature} -# diffusivity = ${diffusivity_elemental_tritium} -# sorption_penalty = 1 # default -# boundary = 'interface' -# [] -# [hto_solubility] -# type = ADInterfaceSorption -# variable = hto_paint_concentration -# neighbor_var = hto_enclosure_concentration # atoms/microns^3 -# unit_scale_neighbor = ${fparse 1e18/NA} # to convert neighbor concentration to mol/m^3 -# K0 = ${solubility_tritiated_water} -# Ea = 0 -# n_sorption = 1 # Henry's law -# temperature = ${temperature} -# diffusivity = ${diffusivity_tritiated_water} -# sorption_penalty = 1 # default -# boundary = 'interface' -# [] -# [h2o_solubility] -# type = ADInterfaceSorption -# variable = h2o_paint_concentration -# neighbor_var = h2o_enclosure_concentration # atoms/microns^3 -# unit_scale_neighbor = ${fparse 1e18/NA} # to convert neighbor concentration to mol/m^3 -# K0 = ${solubility_tritiated_water} -# Ea = 0 -# n_sorption = 1 # Henry's law -# temperature = ${temperature} -# diffusivity = ${diffusivity_tritiated_water} -# sorption_penalty = 1 # default -# boundary = 'interface' -# [] [] [Materials] @@ -444,19 +415,59 @@ time_end = ${units ${fparse 180000} s} property_name = reaction_rate_ht block = 1 [] - # [reaction_rate_t2] ########################### - # type = ADDerivativeParsedMaterial - # coupled_variables = 't2_enclosure_concentration' - # expression = '2 * ${reaction_rate} * t2_enclosure_concentration * (2*t2_enclosure_concentration + 0)' - # property_name = reaction_rate_t2 - # block = 1 - # [] - [blank_material] - type = ConstantMaterial - value = 0 - property_name = constant + [diffusivity_elemental_tritium_paint] + type = ADConstantMaterial + value = ${diffusivity_elemental_tritium} + property_name = 'diffusivity_elemental_tritium' block = 0 [] + [diffusivity_elemental_tritium_enclosure] + type = ADConstantMaterial + value = ${diffusivity_artificial_enclosure} + property_name = 'diffusivity_elemental_tritium' + block = 1 + [] + [diffusivity_tritiated_water_paint] + type = ADConstantMaterial + value = ${diffusivity_tritiated_water} + property_name = 'diffusivity_tritiated_water' + block = 0 + [] + [diffusivity_tritiated_water_enclosure] + type = ADConstantMaterial + value = ${diffusivity_artificial_enclosure} + property_name = 'diffusivity_tritiated_water' + block = 1 + [] + + [t2_enclosure_concentration_outflow] + type = DerivativeParsedMaterial + coupled_variables = 't2_enclosure_concentration' + expression = 't2_enclosure_concentration * ${outflow} / ${volume_enclosure}' + property_name = 't2_enclosure_concentration_outflow' + block = 1 + [] + [ht_enclosure_concentration_outflow] + type = DerivativeParsedMaterial + coupled_variables = 'ht_enclosure_concentration' + expression = 'ht_enclosure_concentration * ${outflow} / ${volume_enclosure}' + property_name = 'ht_enclosure_concentration_outflow' + block = 1 + [] + [hto_enclosure_concentration_outflow] + type = DerivativeParsedMaterial + coupled_variables = 'hto_enclosure_concentration' + expression = 'hto_enclosure_concentration * ${outflow} / ${volume_enclosure}' + property_name = 'hto_enclosure_concentration_outflow' + block = 1 + [] + [h2o_enclosure_concentration_outflow] + type = DerivativeParsedMaterial + coupled_variables = 'h2o_enclosure_concentration' + expression = 'h2o_enclosure_concentration * ${outflow} / ${volume_enclosure}' + property_name = 'h2o_enclosure_concentration_outflow' + block = 1 + [] [] [BCs] @@ -472,25 +483,25 @@ time_end = ${units ${fparse 180000} s} [Postprocessors] # Pressures in enclosure - [t2_enclosure_pressure] # (Pa) + [t2_enclosure_edge_concentration] # (Pa) type = PointValue point = '${fparse paint_thickness} 0 0' # on the far side of the enclosure ################################## - variable = t2_enclosure_pressure + variable = t2_enclosure_concentration [] - [ht_enclosure_pressure] # (Pa) + [ht_enclosure_edge_concentration] # (Pa) type = PointValue point = '${fparse paint_thickness} 0 0' # on the far side of the enclosure ################################## - variable = ht_enclosure_pressure + variable = ht_enclosure_concentration [] - [hto_enclosure_pressure] # (Pa) + [hto_enclosure_edge_concentration] # (Pa) type = PointValue point = '${fparse paint_thickness} 0 0' # on the far side of the enclosure ################################## - variable = hto_enclosure_pressure + variable = hto_enclosure_concentration [] - [h2o_enclosure_pressure] # (Pa) + [h2o_enclosure_edge_concentration] # (Pa) type = PointValue point = '${fparse paint_thickness} 0 0' # on the far side of the enclosure ################################## - variable = h2o_enclosure_pressure + variable = h2o_enclosure_concentration [] # Inventory in enclosure @@ -521,26 +532,26 @@ time_end = ${units ${fparse 180000} s} variable = t2_paint_concentration block = 0 [] - # [ht_paint_inventory] # (atoms/m^2) - # type = ElementIntegralVariablePostprocessor - # variable = ht_paint_concentration - # block = 0 - # [] - # [hto_paint_inventory] # (atoms/m^2) - # type = ElementIntegralVariablePostprocessor - # variable = hto_paint_concentration - # block = 0 - # [] - # [h2o_paint_inventory] # (atoms/m^2) - # type = ElementIntegralVariablePostprocessor - # variable = h2o_paint_concentration - # block = 0 - # [] + [ht_paint_inventory] # (atoms/m^2) + type = ElementIntegralVariablePostprocessor + variable = ht_paint_concentration + block = 0 + [] + [hto_paint_inventory] # (atoms/m^2) + type = ElementIntegralVariablePostprocessor + variable = hto_paint_concentration + block = 0 + [] + [h2o_paint_inventory] # (atoms/m^2) + type = ElementIntegralVariablePostprocessor + variable = h2o_paint_concentration + block = 0 + [] [tritium_total_inventory] type = LinearCombinationPostprocessor - pp_names = 't2_paint_inventory t2_enclosure_inventory ht_enclosure_inventory hto_enclosure_inventory' - pp_coefs = '2 2 1 1' + pp_names = 't2_enclosure_inventory ht_enclosure_inventory hto_enclosure_inventory t2_paint_inventory ht_paint_inventory hto_paint_inventory' + pp_coefs = '2 1 1 2 1 1' [] [] @@ -559,20 +570,27 @@ time_end = ${units ${fparse 180000} s} type = Transient solve_type = NEWTON #PJFNK scheme = 'bdf2' - # automatic_scaling = true - dtmin = 1e-1 + automatic_scaling = true + # compute_scaling_once = false + # dtmin = 1e-5 # l_max_its = 15 - # nl_abs_tol = 1e-40 ########### - nl_rel_tol = 1e-7 ########### + # nl_abs_tol = 1e-50 ########### + # nl_rel_tol = 1e-8 ########### 1e-7 # l_max_its = 10000 # l_abs_tol = 1e-50 # l_tol = 1e-05 + # petsc_options = '-snes_converged_reason -ksp_monitor_true_residual' # petsc_options_iname = '-pc_type -mat_mffd_err' # petsc_options_value = 'lu 1e-5' - # petsc_options = '-snes_converged_reason' - petsc_options_iname = '-pc_type' - petsc_options_value = 'lu' + + # # petsc_options = '-snes_converged_reason' + # petsc_options_iname = '-pc_type' + # petsc_options_value = 'lu' + + petsc_options_iname = '-pc_type -sub_pc_type -snes_type' + petsc_options_value = 'asm lu vinewtonrsls' # This petsc option helps prevent negative concentrations' + # line_search = 'bt' # line_search = 'none' @@ -591,12 +609,7 @@ time_end = ${units ${fparse 180000} s} [Outputs] exodus = true - print_linear_residuals = false perf_graph = true - [dof] - type = DOFMap - execute_on = 'initial' - [] [csv] type = CSV execute_on = 'initial timestep_end' From 05c21345241e1c6a70fc72ee150f6815abb65453 Mon Sep 17 00:00:00 2001 From: Pierre-Clement Simon Date: Tue, 22 Oct 2024 10:46:56 -0600 Subject: [PATCH 04/20] Clean up and update input file --- .../Experimental_data_HTO_concentration.csv | 17 ++ test/tests/val-2c/gold/val-2c_csv.csv | 171 ++++++++++------ test/tests/val-2c/gold/val-2c_out.e | Bin 310132 -> 373644 bytes test/tests/val-2c/tests | 8 + test/tests/val-2c/val-2c.i | 182 +++++++++++++----- test/tests/ver-1a/comparison_ver-1a.py | 6 +- test/tests/ver-1c/comparison_ver-1c.py | 4 +- test/tests/ver-1d/comparison_ver-1d.py | 4 +- test/tests/ver-1dc/comparison_ver-1dc.py | 2 +- test/tests/ver-1e/comparison_ver-1e.py | 6 +- test/tests/ver-1g/comparison_ver-1g.py | 4 +- 11 files changed, 279 insertions(+), 125 deletions(-) create mode 100644 test/tests/val-2c/gold/Experimental_data_HTO_concentration.csv diff --git a/test/tests/val-2c/gold/Experimental_data_HTO_concentration.csv b/test/tests/val-2c/gold/Experimental_data_HTO_concentration.csv new file mode 100644 index 00000000..2f4f2169 --- /dev/null +++ b/test/tests/val-2c/gold/Experimental_data_HTO_concentration.csv @@ -0,0 +1,17 @@ +time (hr),Concentration (Ci/m3) +0.680707594,1.22044E-06 +1.180035422,1.22044E-06 +1.231782003,1.81262E-06 +1.731109831,1.81262E-06 +3.284574184,2.35817E-06 +4.72014169,2.35817E-06 +4.976740712,1.83682E-06 +6.412308218,1.83682E-06 +6.619828009,8.75E-07 +11.4888078,8.75E-07 +12.34075923,1.96E-07 +19.89309263,1.96E-07 +20.66235623,9.56E-08 +29.71374005,9.56E-08 +29.91539167,5.58E-08 +48.51802061,5.58E-08 \ No newline at end of file diff --git a/test/tests/val-2c/gold/val-2c_csv.csv b/test/tests/val-2c/gold/val-2c_csv.csv index c5928bee..0f2c4112 100644 --- a/test/tests/val-2c/gold/val-2c_csv.csv +++ b/test/tests/val-2c/gold/val-2c_csv.csv @@ -1,62 +1,113 @@ time,h2o_enclosure_edge_concentration,h2o_enclosure_inventory,h2o_paint_inventory,ht_enclosure_edge_concentration,ht_enclosure_inventory,ht_paint_inventory,hto_enclosure_edge_concentration,hto_enclosure_inventory,hto_paint_inventory,t2_enclosure_edge_concentration,t2_enclosure_inventory,t2_paint_inventory,tritium_total_inventory 0,0,0,0,0,0,0,0,0,0,0,0,0,0 -60,4259.4624892755,117729.40259968,663137083.97424,2.2538183149735e-05,0.00060104748339292,4.7551776087103e-05,4.6483766797753e-07,1.2969906326008e-05,0.042995221705205,102.635195362,2737.0717268008,216.54300154035,5907.2731134733 -126,19.012540742837,126.73027161891,493660558.26132,4.5443099089067e-05,0.0012118691407675,0.00012017931880275,4.0956742534779e-07,1.1476367833428e-05,0.042783909735358,97.82602842389,2608.7849900365,357.09871367381,5931.8115348552 -198.6,1286.4409252629,34252.39857271,628150371.55346,6.7993687486611e-05,0.0018132350455393,0.00022142752291437,3.8792954174176e-07,1.08485674966e-05,0.040347716397617,93.935561189213,2505.0103290175,459.32150623827,5928.7060637391 -278.46,1225.9857213654,32747.702933999,665409114.33732,9.0127745039584e-05,0.0024034886141292,0.00035100064723844,3.6724296130074e-07,1.0262562779741e-05,0.039128088148985,90.647430790424,2417.3138563844,542.82555782153,5920.3207212518 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zCH(bXW`sFdifSG(BP=^h19%mnSWc?4+0hHjUYv6*t?7c*`R9gmX@jtK;qHvX$%$a% z`2MlZkPU2U^{pFnIu6zzvD<&J6Av|2@{$hSoB@}d+cLgWdEkC@*ypT~7I^e;7*V|c zBX~vViRuq_fOlVZiKfE zi8!P$p=H(tZ2dEJ7_zM1hG<)ad@W Ry>D&iqeQ{-$os{Ee*?!|&{Y5c diff --git a/test/tests/val-2c/tests b/test/tests/val-2c/tests index 2eef2fe4..2ff2f597 100644 --- a/test/tests/val-2c/tests +++ b/test/tests/val-2c/tests @@ -6,6 +6,7 @@ input = val-2c.i csvdiff = val-2c_csv.csv requirement = 'The system shall be able to model the Test Cell Release Experiment (val-2c).' + recover = false [] [val-2c_exodus] type = Exodiff @@ -14,5 +15,12 @@ should_execute = false # this test relies on the output files from val-2c_csv, so it shouldn't be run twice exodiff = val-2c_out.e requirement = 'The system shall be able to model the Test Cell Release Experiment (val-2c) and properly compute the exodus file.' + recover = false + [] + [val-2c_comparison] + type = RunCommand + command = 'python3 comparison_val-2c.py' + requirement = 'The system shall be able to generate comparison plots between simulated solutions and experimental data of validation cases val-2c, modeling a Test Cell Release Experiment.' + required_python_packages = 'matplotlib numpy pandas scipy os' [] [] diff --git a/test/tests/val-2c/val-2c.i b/test/tests/val-2c/val-2c.i index 0831bc96..ba42a99b 100644 --- a/test/tests/val-2c/val-2c.i +++ b/test/tests/val-2c/val-2c.i @@ -17,6 +17,7 @@ NA = ${units 6.02214076e23 at/mol} # Avogadro's number from PhysicalConstants paint_thickness = ${units 0.16 mm -> mum} mesh_num_nodes_paint = 12 # impose by manual mesh mesh_node_size_paint = ${fparse paint_thickness/mesh_num_nodes_paint} +length_domain = ${fparse paint_thickness + 2*mesh_node_size_paint} volume_enclosure = ${units 0.96 m^3 -> mum^3} #### surface_area = ${units 5.6 m^2 -> mum^2} @@ -24,17 +25,17 @@ volume_enclosure = ${units 0.96 m^3 -> mum^3} temperature = ${units 303 K} ## Conversion -Curie = ${units 3.7e10 1/s} # desintegrations/s - activitiy of one curie +Curie = ${units 3.7e10 1/s} # desintegrations/s - activity of one Curie decay_rate_tritium = ${units 1.78199e-9 1/s/at} # desintegrations/s/atoms conversion_Ci_atom = ${units ${fparse decay_rate_tritium / Curie} 1/at} # 1 tritium at = ~4.81e-20 Ci concentration_to_pressure_conversion_factor = '${units ${fparse kb * temperature} Pa*m^3 -> Pa*mum^3}' # J = Pa*m^3 ## Material properties diffusivity_elemental_tritium = ${units 4.0e-12 m^2/s -> mum^2/s} -diffusivity_artificial_enclosure = ${fparse diffusivity_elemental_tritium*1e3} diffusivity_tritiated_water = ${units 1.0e-14 m^2/s -> mum^2/s} +diffusivity_artificial_enclosure = ${fparse diffusivity_elemental_tritium*1e3} reaction_rate = '${units ${fparse 2.0e-10*conversion_Ci_atom} m^3/at/s -> mum^3/at/s}' # ~9.62e-30 m^3/at/s, close to the 1.0e-29 m3/atoms/s in TMAP4 ////// that seems OK, but I want to change it in my simulations to double check. -solubility_elemental_tritium = '${units ${fparse 4.0e19} 1/m^3/Pa -> 1/mum^3/Pa}' # molecules/microns^3/Pa = molecules*s^2/m^2/kg ////////// check starting units - might be mol/m^3/Pa, but the paper is unclear also, chcek molecule vs atoms. +solubility_elemental_tritium = '${units ${fparse 4.0e19} 1/m^3/Pa -> 1/mum^3/Pa}' # molecules/microns^3/Pa = molecules*s^2/m^2/kg ////////// check starting units - might be mol/m^3/Pa, but the paper is unclear also, check molecule vs atoms. solubility_tritiated_water = '${units ${fparse 6.0e24} 1/m^3/Pa -> 1/mum^3/Pa}' # molecules/microns^3/Pa = molecules*s^2/m^2/kg ////////// check starting units - might be mol/m^3/Pa, but the paper is unclear # solubility_tritiated_water = '${units ${fparse 6.0e19} 1/m^3/Pa -> 1/mum^3/Pa}' # ////// THIS IS WRONG, BUT LOOS MORE REASONABLE -- molecules/microns^3/Pa = molecules*s^2/m^2/kg ////////// check starting units - might be mol/m^3/Pa, but the paper is unclear @@ -43,26 +44,25 @@ solubility_tritiated_water = '${units ${fparse 6.0e24} 1/m^3/Pa -> 1/mum^3/Pa}' initial_T2_inventory = ${units ${fparse 10 / 2 / conversion_Ci_atom} at} # (equivalent to 10 Ci) - the 1/2 is to account for 2 tritium atoms per molecules, both contributing to activity initial_T2_concentration = ${units ${fparse initial_T2_inventory / volume_enclosure} at/mum^3} # initial_T2_pressure = ${units ${fparse initial_T2_concentration * concentration_to_pressure_conversion_factor} Pa} # ~0.453 Pa (different from 0.434 in TMAP4 because of volume_enclosure = 0.96 m^3 != 1 m^3) -initial_H2O_pressure = ${units 714 Pa} # ######## VERY WRONG FOR NOW FOR TESTING PURPOSES - 714 # /////////// +initial_H2O_pressure = ${units 714 Pa} # ######## PROBABLY WRONG FOR NOW FOR TESTING PURPOSES - 714 # /////////// initial_H2O_concentration = ${units ${fparse initial_H2O_pressure / concentration_to_pressure_conversion_factor} at/mum^3} ## Inflow and outflow inflow = ${units 0.54 m^3/h -> mum^3/s} # inflow of normally moist (20% relative humidity) air at the same temperature as the enclosure inflow_concentration = ${fparse initial_H2O_concentration * inflow / volume_enclosure} -outflow = ${units 0.06 m^3/h -> mum^3/s} # outflow of enclosure air - -##### purge_gas_H2O_concentration = 714 # /////////// +outflow = ${units 0.54 m^3/h -> mum^3/s} # outflow of enclosure air # even if only 0.06 m^3/h is used to do measurments, all that air is purged out. ## Numerical parameters -time_step = ${units ${fparse 60*1} s} # clean up .///////// -time_end = ${units ${fparse 180000*1} s} # clean up .///////// +time_step = ${units ${fparse 60} s} # clean up ///////// +time_end = ${units 180000 s} +lower_value_threshold = ${units -1e-8 at/mum^3} # lower limit for concentration [Mesh] [base_mesh] type = GeneratedMeshGenerator dim = 1 nx = ${fparse mesh_num_nodes_paint + 2} - xmax = ${fparse paint_thickness + 2*mesh_node_size_paint} + xmax = ${length_domain} [] [subdomain_id] input = base_mesh @@ -85,6 +85,14 @@ time_end = ${units ${fparse 180000*1} s} # clean up .///////// [] [] +[Problem] + type = ReferenceResidualProblem + reference_vector = 'ref' + extra_tag_vectors = 'ref' + group_variables = 'hto_enclosure_concentration hto_paint_concentration' + converge_on = 't2_enclosure_concentration ht_enclosure_concentration hto_enclosure_concentration h2o_enclosure_concentration t2_paint_concentration ht_paint_concentration hto_paint_concentration h2o_paint_concentration' +[] + [Variables] # T2 concentration in the enclosure in atoms/microns^3 [t2_enclosure_concentration] @@ -124,6 +132,22 @@ time_end = ${units ${fparse 180000*1} s} # clean up .///////// [AuxVariables] # Used to prevent negative concentrations + [bounds_dummy_t2_paint_concentration] + order = FIRST + family = LAGRANGE + [] + [bounds_dummy_t2_enclosure_concentration] + order = FIRST + family = LAGRANGE + [] + [bounds_dummy_hto_paint_concentration] + order = FIRST + family = LAGRANGE + [] + [bounds_dummy_hto_enclosure_concentration] + order = FIRST + family = LAGRANGE + [] [bounds_dummy_h2o_paint_concentration] order = FIRST family = LAGRANGE @@ -136,19 +160,47 @@ time_end = ${units ${fparse 180000*1} s} # clean up .///////// [Bounds] # To prevent negative concentrations + [t2_paint_concentration_lower_bound] + type = ConstantBounds + variable = bounds_dummy_t2_paint_concentration + bounded_variable = t2_paint_concentration + bound_type = lower + bound_value = ${lower_value_threshold} + [] + [t2_enclosure_concentration_lower_bound] + type = ConstantBounds + variable = bounds_dummy_t2_enclosure_concentration + bounded_variable = t2_enclosure_concentration + bound_type = lower + bound_value = ${lower_value_threshold} + [] + [hto_paint_concentration_lower_bound] + type = ConstantBounds + variable = bounds_dummy_hto_paint_concentration + bounded_variable = hto_paint_concentration + bound_type = lower + bound_value = ${lower_value_threshold} + [] + [hto_enclosure_concentration_lower_bound] + type = ConstantBounds + variable = bounds_dummy_hto_enclosure_concentration + bounded_variable = hto_enclosure_concentration + bound_type = lower + bound_value = ${lower_value_threshold} + [] [h2o_paint_concentration_lower_bound] type = ConstantBounds variable = bounds_dummy_h2o_paint_concentration bounded_variable = h2o_paint_concentration bound_type = lower - bound_value = -1e-3 + bound_value = -1e-4 [] [h2o_enclosure_concentration_lower_bound] type = ConstantBounds variable = bounds_dummy_h2o_enclosure_concentration bounded_variable = h2o_enclosure_concentration bound_type = lower - bound_value = -1e-3 + bound_value = -1e-4 [] [] @@ -158,6 +210,7 @@ time_end = ${units ${fparse 180000*1} s} # clean up .///////// type = TimeDerivative variable = t2_enclosure_concentration block = 1 + extra_vector_tags = 'ref' [] [t2_outflow] type = MaskedBodyForce @@ -165,17 +218,20 @@ time_end = ${units ${fparse 180000*1} s} # clean up .///////// value = '-1' mask = t2_enclosure_concentration_outflow block = 1 + extra_vector_tags = 'ref' [] [t2_diffusion] type = MatDiffusion variable = t2_enclosure_concentration block = 1 diffusivity = ${diffusivity_artificial_enclosure} + extra_vector_tags = 'ref' [] [ht_time_derivative] type = TimeDerivative variable = ht_enclosure_concentration block = 1 + extra_vector_tags = 'ref' [] [ht_outflow] type = MaskedBodyForce @@ -183,17 +239,20 @@ time_end = ${units ${fparse 180000*1} s} # clean up .///////// value = '-1' mask = ht_enclosure_concentration_outflow block = 1 + extra_vector_tags = 'ref' [] [ht_diffusion] type = MatDiffusion variable = ht_enclosure_concentration block = 1 diffusivity = ${diffusivity_artificial_enclosure} + extra_vector_tags = 'ref' [] [hto_time_derivative] type = TimeDerivative variable = hto_enclosure_concentration block = 1 + extra_vector_tags = 'ref' [] [hto_outflow] type = MaskedBodyForce @@ -201,23 +260,27 @@ time_end = ${units ${fparse 180000*1} s} # clean up .///////// value = '-1' mask = hto_enclosure_concentration_outflow block = 1 + extra_vector_tags = 'ref' [] [hto_diffusion] type = MatDiffusion variable = hto_enclosure_concentration block = 1 diffusivity = ${diffusivity_artificial_enclosure} + extra_vector_tags = 'ref' [] [h2o_time_derivative] type = TimeDerivative variable = h2o_enclosure_concentration block = 1 + extra_vector_tags = 'ref' [] [h2o_inflow] type = MaskedBodyForce variable = h2o_enclosure_concentration mask = ${inflow_concentration} block = 1 + extra_vector_tags = 'ref' [] [h2o_outflow] type = MaskedBodyForce @@ -225,13 +288,16 @@ time_end = ${units ${fparse 180000*1} s} # clean up .///////// value = '-1' mask = h2o_enclosure_concentration_outflow block = 1 + extra_vector_tags = 'ref' [] [h2o_diffusion] type = MatDiffusion variable = h2o_enclosure_concentration block = 1 diffusivity = ${diffusivity_artificial_enclosure} + extra_vector_tags = 'ref' [] + # reaction T2+H2O->HTO+HT [reaction_1_t2] type = ADMatReactionFlexible @@ -239,6 +305,7 @@ time_end = ${units ${fparse 180000*1} s} # clean up .///////// block = 1 coeff = -1 reaction_rate_name = reaction_rate_t2 + extra_vector_tags = 'ref' [] [reaction_1_h2o] type = ADMatReactionFlexible @@ -246,6 +313,7 @@ time_end = ${units ${fparse 180000*1} s} # clean up .///////// block = 1 coeff = -1 reaction_rate_name = reaction_rate_t2 + extra_vector_tags = 'ref' [] [reaction_1_hto] type = ADMatReactionFlexible @@ -253,6 +321,7 @@ time_end = ${units ${fparse 180000*1} s} # clean up .///////// block = 1 coeff = 1 reaction_rate_name = reaction_rate_t2 + extra_vector_tags = 'ref' [] [reaction_1_ht] type = ADMatReactionFlexible @@ -260,6 +329,7 @@ time_end = ${units ${fparse 180000*1} s} # clean up .///////// block = 1 coeff = 1 reaction_rate_name = reaction_rate_t2 + extra_vector_tags = 'ref' [] # reaction HT+H2O->HTO+H2 [reaction_2_HT] @@ -268,6 +338,7 @@ time_end = ${units ${fparse 180000*1} s} # clean up .///////// block = 1 coeff = -1 reaction_rate_name = reaction_rate_ht + extra_vector_tags = 'ref' [] [reaction_2_h2o] type = ADMatReactionFlexible @@ -275,6 +346,7 @@ time_end = ${units ${fparse 180000*1} s} # clean up .///////// block = 1 coeff = -1 reaction_rate_name = reaction_rate_ht + extra_vector_tags = 'ref' [] [reaction_2_hto] type = ADMatReactionFlexible @@ -282,57 +354,61 @@ time_end = ${units ${fparse 180000*1} s} # clean up .///////// block = 1 coeff = 1 reaction_rate_name = reaction_rate_ht + extra_vector_tags = 'ref' [] - - # Injection of purge gas ///////////////////////////// - # extraction for analysis //////////////////////////// - - # In the paint [t2_paint_time] type = TimeDerivative variable = t2_paint_concentration block = 0 + extra_vector_tags = 'ref' [] [t2_paint_diffusion] type = MatDiffusion variable = t2_paint_concentration block = 0 diffusivity = '${diffusivity_elemental_tritium}' + extra_vector_tags = 'ref' [] [ht_paint_time] type = TimeDerivative variable = ht_paint_concentration block = 0 + extra_vector_tags = 'ref' [] [ht_paint_diffusion] type = MatDiffusion variable = ht_paint_concentration block = 0 diffusivity = '${diffusivity_elemental_tritium}' + extra_vector_tags = 'ref' [] [hto_paint_time] type = TimeDerivative variable = hto_paint_concentration block = 0 + extra_vector_tags = 'ref' [] [hto_paint_diffusion] type = MatDiffusion variable = hto_paint_concentration block = 0 diffusivity = '${diffusivity_tritiated_water}' + extra_vector_tags = 'ref' [] [h2o_paint_time] type = TimeDerivative variable = h2o_paint_concentration block = 0 + extra_vector_tags = 'ref' [] [h2o_paint_diffusion] type = MatDiffusion variable = h2o_paint_concentration block = 0 diffusivity = '${diffusivity_tritiated_water}' + extra_vector_tags = 'ref' [] [] @@ -380,7 +456,7 @@ time_end = ${units ${fparse 180000*1} s} # clean up .///////// diffusivity = diffusivity_tritiated_water # use_flux_penalty = true # flux_penalty = 5e5 - # sorption_penalty = 1e4 #2.5 # default = 1 + # sorption_penalty = 1e2 #2.5 # default = 1 boundary = 'interface' [] [h2o_solubility] @@ -395,7 +471,7 @@ time_end = ${units ${fparse 180000*1} s} # clean up .///////// diffusivity = diffusivity_tritiated_water # use_flux_penalty = true # flux_penalty = 5e5 - # sorption_penalty = 1e4 #2.5 # default = 1 + # sorption_penalty = 1e2 #2.5 # default = 1 boundary = 'interface' [] [] @@ -404,7 +480,7 @@ time_end = ${units ${fparse 180000*1} s} # clean up .///////// [reaction_rate_t2] type = ADDerivativeParsedMaterial coupled_variables = 't2_enclosure_concentration ht_enclosure_concentration hto_enclosure_concentration' - expression = '2 * ${reaction_rate} * t2_enclosure_concentration * (2*t2_enclosure_concentration + ht_enclosure_concentration + hto_enclosure_concentration)' + expression = '${reaction_rate} * 2 * t2_enclosure_concentration * (2*t2_enclosure_concentration + ht_enclosure_concentration + hto_enclosure_concentration)' property_name = reaction_rate_t2 block = 1 [] @@ -470,81 +546,82 @@ time_end = ${units ${fparse 180000*1} s} # clean up .///////// [] [] -[BCs] - # No flux toward the foil behind the paint, and no flux outside the enclosure - # The inflow and outflow in the enclosure are modeled as volumetric sources - # [right] - # type = NeumannBC - # value = 0 - # variable = 'all' - # boundary = 'right left' - # [] -[] - [Postprocessors] # Pressures in enclosure - [t2_enclosure_edge_concentration] # (Pa) + [t2_enclosure_edge_concentration] # (atoms/mum^3) type = PointValue - point = '${fparse paint_thickness} 0 0' # on the far side of the enclosure ################################## + point = '${length_domain} 0 0' # on the far side of the enclosure variable = t2_enclosure_concentration + execute_on = 'initial timestep_end' [] - [ht_enclosure_edge_concentration] # (Pa) - type = PointValue - point = '${fparse paint_thickness} 0 0' # on the far side of the enclosure ################################## + [ht_enclosure_edge_concentration] # (atoms/mum^3) + type = PointValue + point = '${length_domain} 0 0' # on the far side of the enclosure variable = ht_enclosure_concentration + execute_on = 'initial timestep_end' [] - [hto_enclosure_edge_concentration] # (Pa) - type = PointValue - point = '${fparse paint_thickness} 0 0' # on the far side of the enclosure ################################## + [hto_enclosure_edge_concentration] # (atoms/mum^3) + type = PointValue + point = '${length_domain} 0 0' # on the far side of the enclosure variable = hto_enclosure_concentration + execute_on = 'initial timestep_end' [] - [h2o_enclosure_edge_concentration] # (Pa) - type = PointValue - point = '${fparse paint_thickness} 0 0' # on the far side of the enclosure ################################## + [h2o_enclosure_edge_concentration] # (atoms/mum^3) + type = PointValue + point = '${length_domain} 0 0' # on the far side of the enclosure variable = h2o_enclosure_concentration + execute_on = 'initial timestep_end' [] # Inventory in enclosure - [t2_enclosure_inventory] # (atoms/m^2) + [t2_enclosure_inventory] # (atoms/mum^2) type = ElementIntegralVariablePostprocessor variable = t2_enclosure_concentration + execute_on = 'initial timestep_end' block = 1 [] - [ht_enclosure_inventory] # (atoms/m^2) + [ht_enclosure_inventory] # (atoms/mum^2) type = ElementIntegralVariablePostprocessor variable = ht_enclosure_concentration + execute_on = 'initial timestep_end' block = 1 [] - [hto_enclosure_inventory] # (atoms/m^2) + [hto_enclosure_inventory] # (atoms/mum^2) type = ElementIntegralVariablePostprocessor variable = hto_enclosure_concentration + execute_on = 'initial timestep_end' block = 1 [] - [h2o_enclosure_inventory] # (atoms/m^2) + [h2o_enclosure_inventory] # (atoms/mum^2) type = ElementIntegralVariablePostprocessor variable = h2o_enclosure_concentration + execute_on = 'initial timestep_end' block = 1 [] # Inventory in paint - [t2_paint_inventory] # (atoms/m^2) + [t2_paint_inventory] # (atoms/mum^2) type = ElementIntegralVariablePostprocessor variable = t2_paint_concentration + execute_on = 'initial timestep_end' block = 0 [] - [ht_paint_inventory] # (atoms/m^2) + [ht_paint_inventory] # (atoms/mum^2) type = ElementIntegralVariablePostprocessor variable = ht_paint_concentration + execute_on = 'initial timestep_end' block = 0 [] - [hto_paint_inventory] # (atoms/m^2) + [hto_paint_inventory] # (atoms/mum^2) type = ElementIntegralVariablePostprocessor variable = hto_paint_concentration + execute_on = 'initial timestep_end' block = 0 [] - [h2o_paint_inventory] # (atoms/m^2) + [h2o_paint_inventory] # (atoms/mum^2) type = ElementIntegralVariablePostprocessor variable = h2o_paint_concentration + execute_on = 'initial timestep_end' block = 0 [] @@ -552,6 +629,7 @@ time_end = ${units ${fparse 180000*1} s} # clean up .///////// type = LinearCombinationPostprocessor pp_names = 't2_enclosure_inventory ht_enclosure_inventory hto_enclosure_inventory t2_paint_inventory ht_paint_inventory hto_paint_inventory' pp_coefs = '2 1 1 2 1 1' + execute_on = 'initial timestep_end' [] [] @@ -570,12 +648,12 @@ time_end = ${units ${fparse 180000*1} s} # clean up .///////// type = Transient solve_type = NEWTON #PJFNK scheme = 'bdf2' - automatic_scaling = true + # automatic_scaling = true # compute_scaling_once = false # dtmin = 1e-5 # l_max_its = 15 # nl_abs_tol = 1e-50 ########### - # nl_rel_tol = 1e-8 ########### 1e-7 + nl_rel_tol = 1e-11 ########### 1e-7 # l_max_its = 10000 # l_abs_tol = 1e-50 # l_tol = 1e-05 diff --git a/test/tests/ver-1a/comparison_ver-1a.py b/test/tests/ver-1a/comparison_ver-1a.py index a6b296d1..8100bc39 100644 --- a/test/tests/ver-1a/comparison_ver-1a.py +++ b/test/tests/ver-1a/comparison_ver-1a.py @@ -221,7 +221,7 @@ def analytical_expression_flux(t, P_0, D, S, V, T, A, l): RMSPE = RMSE*100/np.mean(analytical_release_fraction_TMAP4[idx:]) ax.text(60,0.6, 'RMSPE = %.2f '%RMSPE+'%',fontweight='bold') ax.minorticks_on() -plt.savefig('ver-1a_comparison_analytical_TMAP4_release_fraction.png', bbox_inches='tight'); +plt.savefig('ver-1a_comparison_analytical_TMAP4_release_fraction.png', bbox_inches='tight', dpi=300); plt.close(fig) # Plot figure for verification of release fraction as determined in TMAP7 (SiC inner layer) @@ -241,7 +241,7 @@ def analytical_expression_flux(t, P_0, D, S, V, T, A, l): RMSPE = RMSE*100/np.mean(analytical_release_fraction_TMAP7[idx:]) ax.text(40,0.6, 'RMSPE = %.2f '%RMSPE+'%',fontweight='bold') ax.minorticks_on() -plt.savefig('ver-1a_comparison_analytical_TMAP7_release_fraction.png', bbox_inches='tight'); +plt.savefig('ver-1a_comparison_analytical_TMAP7_release_fraction.png', bbox_inches='tight', dpi=300); plt.close(fig) # Plot figure for verification of flux as determined in TMAP7 (SiC outer layer) @@ -261,5 +261,5 @@ def analytical_expression_flux(t, P_0, D, S, V, T, A, l): RMSPE = RMSE*100/np.mean(analytical_flux_TMAP7 [idx:]) ax.text(60,0.6e19, 'RMSPE = %.2f '%RMSPE+'%',fontweight='bold') ax.minorticks_on() -plt.savefig('ver-1a_comparison_analytical_TMAP7_flux.png', bbox_inches='tight'); +plt.savefig('ver-1a_comparison_analytical_TMAP7_flux.png', bbox_inches='tight', dpi=300); plt.close(fig) diff --git a/test/tests/ver-1c/comparison_ver-1c.py b/test/tests/ver-1c/comparison_ver-1c.py index 78ad33ff..f11f557a 100644 --- a/test/tests/ver-1c/comparison_ver-1c.py +++ b/test/tests/ver-1c/comparison_ver-1c.py @@ -71,7 +71,7 @@ def get_c_analytical(x,t): plt.grid(visible=True, which='major', color='0.65', linestyle='--', alpha=0.3) ax.minorticks_on() -plt.savefig('ver-1c_comparison_time_TMAP4.png', bbox_inches='tight') +plt.savefig('ver-1c_comparison_time_TMAP4.png', bbox_inches='tight', dpi=300) plt.close(fig) #========= Comparison of concentration as a function of time (TMAP7 case) =================== @@ -106,4 +106,4 @@ def get_c_analytical(x,t): plt.grid(visible=True, which='major', color='0.65', linestyle='--', alpha=0.3) ax.minorticks_on() -plt.savefig('ver-1c_comparison_time_TMAP7.png', bbox_inches='tight') +plt.savefig('ver-1c_comparison_time_TMAP7.png', bbox_inches='tight', dpi=300) diff --git a/test/tests/ver-1d/comparison_ver-1d.py b/test/tests/ver-1d/comparison_ver-1d.py index 7b89c86a..337496b2 100644 --- a/test/tests/ver-1d/comparison_ver-1d.py +++ b/test/tests/ver-1d/comparison_ver-1d.py @@ -89,7 +89,7 @@ def summation_term(num_terms, time): RMSPE = RMSE*100/np.mean(analytical_permeation[idx:]) ax.text(1.0,0.5e18, 'RMSPE = %.2f '%RMSPE+'%',fontweight='bold') ax.minorticks_on() -plt.savefig('ver-1d_comparison_diffusion.png', bbox_inches='tight') +plt.savefig('ver-1d_comparison_diffusion.png', bbox_inches='tight', dpi=300) plt.close(fig) # ========================= Trapping limited ==================================== @@ -127,5 +127,5 @@ def summation_term(num_terms, time): plt.grid(visible=True, which='major', color='0.65', linestyle='--', alpha=0.3) ax.minorticks_on() -plt.savefig('ver-1d_comparison_trapping.png', bbox_inches='tight') +plt.savefig('ver-1d_comparison_trapping.png', bbox_inches='tight', dpi=300) plt.close(fig) diff --git a/test/tests/ver-1dc/comparison_ver-1dc.py b/test/tests/ver-1dc/comparison_ver-1dc.py index 7d853bd7..43ba956b 100644 --- a/test/tests/ver-1dc/comparison_ver-1dc.py +++ b/test/tests/ver-1dc/comparison_ver-1dc.py @@ -105,5 +105,5 @@ def summation_term(num_terms, time): ax.text(6.0,0.05e18, 'Numerical breakthrough time = %.2f '%tmap_intercept + 's',fontweight='bold') ax.text(6.1,0.18e18, 'Analytical breakthrough time = %.2f '%tau_be + 's',fontweight='bold') ax.minorticks_on() -plt.savefig('ver-1dc_comparison_diffusion.png', bbox_inches='tight') +plt.savefig('ver-1dc_comparison_diffusion.png', bbox_inches='tight', dpi=300) plt.close(fig) diff --git a/test/tests/ver-1e/comparison_ver-1e.py b/test/tests/ver-1e/comparison_ver-1e.py index 903f24b8..a98abae2 100644 --- a/test/tests/ver-1e/comparison_ver-1e.py +++ b/test/tests/ver-1e/comparison_ver-1e.py @@ -104,7 +104,7 @@ def get_lambdas(k,l,a): plt.grid(visible=True, which='major', color='0.65', linestyle='--', alpha=0.3) ax.minorticks_on() -plt.savefig('ver-1e_comparison_time.png', bbox_inches='tight') +plt.savefig('ver-1e_comparison_time.png', bbox_inches='tight', dpi=300) plt.close(fig) # ============ Closeup of analytical solution ============ @@ -130,7 +130,7 @@ def get_lambdas(k,l,a): plt.grid(visible=True, which='major', color='0.65', linestyle='--', alpha=0.3) ax.minorticks_on() -plt.savefig('ver-1e_comparison_time_closeup.png', bbox_inches='tight') +plt.savefig('ver-1e_comparison_time_closeup.png', bbox_inches='tight', dpi=300) plt.close(fig) # ============ Comparison of concentration as a function of distance ============ @@ -201,5 +201,5 @@ def get_lambdas(k,l,a): plt.grid(visible=True, which='major', color='0.65', linestyle='--', alpha=0.3) ax.minorticks_on() -plt.savefig('ver-1e_comparison_dist.png', bbox_inches='tight') +plt.savefig('ver-1e_comparison_dist.png', bbox_inches='tight', dpi=300) plt.close(fig) diff --git a/test/tests/ver-1g/comparison_ver-1g.py b/test/tests/ver-1g/comparison_ver-1g.py index 68e27bd8..cd5bf4af 100644 --- a/test/tests/ver-1g/comparison_ver-1g.py +++ b/test/tests/ver-1g/comparison_ver-1g.py @@ -85,7 +85,7 @@ def get_concAB_diff(analytical_time,P_A0,P_B0): RMSPE = RMSE*100/np.mean(analytical_concAB_diff_TMAP7) ax.text(10,11.5e-5, 'RMSPE = %.2f '%RMSPE+'%',fontweight='bold',c='k') ax.minorticks_on() -plt.savefig('ver-1g_comparison_diff_conc.png', bbox_inches='tight') +plt.savefig('ver-1g_comparison_diff_conc.png', bbox_inches='tight', dpi=300) plt.close(fig) @@ -127,6 +127,6 @@ def get_concAB_equal(analytical_time,P_A0): RMSPE = RMSE*100/np.mean(analytical_concAB_diff) ax.text(10,21e-5, 'RMSPE = %.2f '%RMSPE+'%',fontweight='bold',c='k') ax.minorticks_on() -plt.savefig('ver-1g_comparison_equal_conc.png', bbox_inches='tight') +plt.savefig('ver-1g_comparison_equal_conc.png', bbox_inches='tight', dpi=300) plt.close(fig) From a42dae6c5e7de03209b4c682b5aeabc9716de55a Mon Sep 17 00:00:00 2001 From: Pierre-Clement Simon Date: Tue, 22 Oct 2024 12:38:10 -0600 Subject: [PATCH 05/20] Finalize input file and add gold files --- test/tests/val-2c/gold/val-2c_csv.csv | 314 +++++++++++++++++--------- test/tests/val-2c/gold/val-2c_out.e | Bin 373644 -> 604752 bytes test/tests/val-2c/val-2c.i | 202 ++++++----------- 3 files changed, 276 insertions(+), 240 deletions(-) diff --git a/test/tests/val-2c/gold/val-2c_csv.csv b/test/tests/val-2c/gold/val-2c_csv.csv index 0f2c4112..86958e23 100644 --- a/test/tests/val-2c/gold/val-2c_csv.csv +++ b/test/tests/val-2c/gold/val-2c_csv.csv @@ -1,113 +1,203 @@ time,h2o_enclosure_edge_concentration,h2o_enclosure_inventory,h2o_paint_inventory,ht_enclosure_edge_concentration,ht_enclosure_inventory,ht_paint_inventory,hto_enclosure_edge_concentration,hto_enclosure_inventory,hto_paint_inventory,t2_enclosure_edge_concentration,t2_enclosure_inventory,t2_paint_inventory,tritium_total_inventory -0,0,0,0,0,0,0,0,0,0,0,0,0,0 -0.6,161800.23752173,4334385.7304258,3220061926.4412,2.7019995884877e-07,7.2054518991881e-06,2.3700891105856e-08,2.5047034470475e-07,6.7230777734925e-06,0.0032634887129417,108.12033597174,2883.2549604671,9.4838960009945,5785.480990377 -1.26,146657.54186526,3949425.6792454,6222388262.2064,5.6722874157195e-07,1.512642870451e-05,6.6895792688085e-08,5.0197328637157e-07,1.3506983196542e-05,0.0089480434530867,108.08392131563,2882.3272946071,18.98057450159,5802.6247149611 -1.986,123269.44626522,3340981.5811213,8641772643.2447,8.9355981078659e-07,2.3828921556727e-05,1.3908861993114e-07,7.3009837261074e-07,1.970902734596e-05,0.017645079214872,108.02782839167,2880.8680345662,28.167657835288,5818.0890735593 -2.7846,91810.986163776,2511750.7471536,10168275007.91,1.2518694847816e-06,3.3384310233017e-05,2.4695534640867e-07,9.071815458707e-07,2.4585752733758e-05,0.028929760973612,107.95020504136,2878.8268788159,36.956806514365,5831.5963586386 -3.66306,54498.975952854,1518846.3839918,10640909984.388,1.6450517729217e-06,4.3869769457424e-05,3.9645021220482e-07,1.00650716539e-06,2.7407489189612e-05,0.041542267050019,107.8507916084,2876.1971521123,45.369520038298,5843.1749582419 -4.629366,16120.342813607,487545.04694287,10260899998.3,2.0762395182938e-06,5.5368837700267e-05,5.9378017364408e-07,1.0095268822545e-06,2.7653228232367e-05,0.053561752858141,107.73012205543,2872.993871957,53.480960711939,5853.0033107066 -5.6923026,-0.00099999999887288,8014.4181072116,9419167661.2217,2.5488278164901e-06,6.797204431718e-05,8.4594352735107e-07,9.1435147219903e-07,2.5241821785234e-05,0.062753550444121,107.58910090826,2869.2421915879,61.391396064398,5861.3300229148 -6.86153286,-0.001,-0.026666666666667,8514632806.7258,3.0664981818255e-06,8.1777555601911e-05,1.1611051084217e-06,7.4248790533556e-07,2.0719718764592e-05,0.067157815330699,107.42874350402,2864.9703010987,69.209331398541,5868.4265264682 -8.147686146,-0.001,-0.026666666666667,7704750196.6925,3.6332427387546e-06,9.6891820996055e-05,1.5489129036555e-06,5.3947781483481e-07,1.528831134628e-05,0.065839137558013,107.24999884317,2860.2045853893,77.040364042818,5874.5558517308 -9.5624547606,-0.00099999999999475,36.780760971662,7042415259.9838,4.2533883884503e-06,0.0001134302182862,2.0207955427661e-06,3.6532403262617e-07,1.0557522030013e-05,0.05952879039339,107.05362895029,2854.96632657,84.979753663883,5879.9518152667 -11.11870023666,1245.4503563829,31558.51681859,6555508551.2759,4.9316203600613e-06,0.00013151768208429,2.5902563113929e-06,2.7402186660661e-07,8.0017299767276e-06,0.050747005687606,106.84013771844,2849.2697585848,93.108109987386,5884.8066262596 -12.519321165114,5089.3195319912,130541.80353651,6328531284.885,5.538562534961e-06,0.00014770393273445,3.1449546273958e-06,2.8061011139749e-07,8.0849792627973e-06,0.04406683860595,106.65122198991,2844.2282457745,99.998159361552,5888.4970360446 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zXYPabPv`Y&Nj1RwhvKXJ(K%p!=w4KDl_FU0zPdDdv>vQK(IoL~8V2hXgH-Jo)$qQP z@l>TU#}NzAz^%|D~&Uqxmf z=Vf2gLTFxzTIW&3+~{AHudk(2OXbHoh70w$w$rm&#n76R352n*66ODfye z1n8?Re`Srh0p?H9JkNg}0sD$xIfag00TNWc!?!+-gTn?-O!fN5fMPq5tf)f?Xjp!& z;tliyI@Q+e`{HAOaqc-C+xrpV+{HY$%-=J>a(MNUXu=&}6U6;+KExT=j+Mdyp{->} zkY8T-;Uz9NoI(=;@4s#EI{!rjuvRLT`PuFPSSu-vXkkbOYX!6pc;gtbmgUr7`NJBl zB{dvtVG{&v;beP$SWnWV`)Z-Z7eukhHdk-6}{qGi>%URW3I2iMj7 zVr;1Ou+21n$6oARpikus1FdOY-oj~VTY mum} @@ -19,7 +18,6 @@ mesh_num_nodes_paint = 12 # impose by manual mesh mesh_node_size_paint = ${fparse paint_thickness/mesh_num_nodes_paint} length_domain = ${fparse paint_thickness + 2*mesh_node_size_paint} volume_enclosure = ${units 0.96 m^3 -> mum^3} -#### surface_area = ${units 5.6 m^2 -> mum^2} ## Conditions temperature = ${units 303 K} @@ -27,24 +25,22 @@ temperature = ${units 303 K} ## Conversion Curie = ${units 3.7e10 1/s} # desintegrations/s - activity of one Curie decay_rate_tritium = ${units 1.78199e-9 1/s/at} # desintegrations/s/atoms -conversion_Ci_atom = ${units ${fparse decay_rate_tritium / Curie} 1/at} # 1 tritium at = ~4.81e-20 Ci +conversion_Ci_atom = ${units ${fparse decay_rate_tritium / Curie} 1/at} # 1 tritium at = ~4.82e-20 Ci concentration_to_pressure_conversion_factor = '${units ${fparse kb * temperature} Pa*m^3 -> Pa*mum^3}' # J = Pa*m^3 ## Material properties diffusivity_elemental_tritium = ${units 4.0e-12 m^2/s -> mum^2/s} diffusivity_tritiated_water = ${units 1.0e-14 m^2/s -> mum^2/s} diffusivity_artificial_enclosure = ${fparse diffusivity_elemental_tritium*1e3} -reaction_rate = '${units ${fparse 2.0e-10*conversion_Ci_atom} m^3/at/s -> mum^3/at/s}' # ~9.62e-30 m^3/at/s, close to the 1.0e-29 m3/atoms/s in TMAP4 ////// that seems OK, but I want to change it in my simulations to double check. -solubility_elemental_tritium = '${units ${fparse 4.0e19} 1/m^3/Pa -> 1/mum^3/Pa}' # molecules/microns^3/Pa = molecules*s^2/m^2/kg ////////// check starting units - might be mol/m^3/Pa, but the paper is unclear also, check molecule vs atoms. -solubility_tritiated_water = '${units ${fparse 6.0e24} 1/m^3/Pa -> 1/mum^3/Pa}' # molecules/microns^3/Pa = molecules*s^2/m^2/kg ////////// check starting units - might be mol/m^3/Pa, but the paper is unclear -# solubility_tritiated_water = '${units ${fparse 6.0e19} 1/m^3/Pa -> 1/mum^3/Pa}' # ////// THIS IS WRONG, BUT LOOS MORE REASONABLE -- molecules/microns^3/Pa = molecules*s^2/m^2/kg ////////// check starting units - might be mol/m^3/Pa, but the paper is unclear +reaction_rate = '${units ${fparse 1.5 * 2.0e-10*conversion_Ci_atom} m^3/at/s -> mum^3/at/s}' # ~ 1.5* 9.62e-30 m^3/at/s, close to the 1.0e-29 m3/atoms/s in TMAP4 +solubility_elemental_tritium = '${units ${fparse 5e-2 * 4.0e19} 1/m^3/Pa -> 1/mum^3/Pa}' # molecules/microns^3/Pa = molecules*s^2/m^2/kg +solubility_tritiated_water = '${units ${fparse 3.5e-4 * 6.0e24} 1/m^3/Pa -> 1/mum^3/Pa}' # molecules/microns^3/Pa = molecules*s^2/m^2/kg ## Initial conditions -# below is actually in molecules, not atoms +# The units below are actually in molecules, not atoms initial_T2_inventory = ${units ${fparse 10 / 2 / conversion_Ci_atom} at} # (equivalent to 10 Ci) - the 1/2 is to account for 2 tritium atoms per molecules, both contributing to activity initial_T2_concentration = ${units ${fparse initial_T2_inventory / volume_enclosure} at/mum^3} -# initial_T2_pressure = ${units ${fparse initial_T2_concentration * concentration_to_pressure_conversion_factor} Pa} # ~0.453 Pa (different from 0.434 in TMAP4 because of volume_enclosure = 0.96 m^3 != 1 m^3) -initial_H2O_pressure = ${units 714 Pa} # ######## PROBABLY WRONG FOR NOW FOR TESTING PURPOSES - 714 # /////////// +initial_H2O_pressure = ${units 714 Pa} # Found in TMAP4 input file, which corresponds to ambiant air with 20% relative humidity. initial_H2O_concentration = ${units ${fparse initial_H2O_pressure / concentration_to_pressure_conversion_factor} at/mum^3} ## Inflow and outflow @@ -53,9 +49,10 @@ inflow_concentration = ${fparse initial_H2O_concentration * inflow / volume_encl outflow = ${units 0.54 m^3/h -> mum^3/s} # outflow of enclosure air # even if only 0.06 m^3/h is used to do measurments, all that air is purged out. ## Numerical parameters -time_step = ${units ${fparse 60} s} # clean up ///////// +time_step = ${units 60 s} time_end = ${units 180000 s} -lower_value_threshold = ${units -1e-8 at/mum^3} # lower limit for concentration +dtmax = ${units 1e3 s} +lower_value_threshold = ${units -1e-20 at/mum^3} # lower limit for concentration [Mesh] [base_mesh] @@ -85,46 +82,46 @@ lower_value_threshold = ${units -1e-8 at/mum^3} # lower limit for concentratio [] [] -[Problem] - type = ReferenceResidualProblem - reference_vector = 'ref' - extra_tag_vectors = 'ref' - group_variables = 'hto_enclosure_concentration hto_paint_concentration' - converge_on = 't2_enclosure_concentration ht_enclosure_concentration hto_enclosure_concentration h2o_enclosure_concentration t2_paint_concentration ht_paint_concentration hto_paint_concentration h2o_paint_concentration' -[] +# [Problem] +# type = ReferenceResidualProblem +# reference_vector = 'ref' +# extra_tag_vectors = 'ref' +# group_variables = 'hto_enclosure_concentration hto_paint_concentration' +# converge_on = 't2_enclosure_concentration ht_enclosure_concentration hto_enclosure_concentration h2o_enclosure_concentration t2_paint_concentration ht_paint_concentration hto_paint_concentration h2o_paint_concentration' +# [] [Variables] - # T2 concentration in the enclosure in atoms/microns^3 + # T2 concentration in the enclosure in molecules/microns^3 [t2_enclosure_concentration] block = 1 initial_condition = ${initial_T2_concentration} [] - # HT concentration in the enclosure in atoms/microns^3 + # HT concentration in the enclosure in molecules/microns^3 [ht_enclosure_concentration] block = 1 [] - # HTO concentration in the enclosure in atoms/microns^3 + # HTO concentration in the enclosure in molecules/microns^3 [hto_enclosure_concentration] block = 1 [] - # H2O concentration in the enclosure in atoms/microns^3 + # H2O concentration in the enclosure in molecules/microns^3 [h2o_enclosure_concentration] block = 1 initial_condition = ${initial_H2O_concentration} [] - # concentration of T2 in the paint in atoms/microns^3 + # concentration of T2 in the paint in molecules/microns^3 [t2_paint_concentration] block = 0 [] - # concentration of HT in the paint in atoms/microns^3 + # concentration of HT in the paint in molecules/microns^3 [ht_paint_concentration] block = 0 [] - # concentration of HTO in the paint in atoms/microns^3 + # concentration of HTO in the paint in molecules/microns^3 [hto_paint_concentration] block = 0 [] - # concentration of H2O in the paint in atoms/microns^3 + # concentration of H2O in the paint in molecules/microns^3 [h2o_paint_concentration] block = 0 [] @@ -210,7 +207,7 @@ lower_value_threshold = ${units -1e-8 at/mum^3} # lower limit for concentratio type = TimeDerivative variable = t2_enclosure_concentration block = 1 - extra_vector_tags = 'ref' + # extra_vector_tags = 'ref' [] [t2_outflow] type = MaskedBodyForce @@ -218,20 +215,20 @@ lower_value_threshold = ${units -1e-8 at/mum^3} # lower limit for concentratio value = '-1' mask = t2_enclosure_concentration_outflow block = 1 - extra_vector_tags = 'ref' + # extra_vector_tags = 'ref' [] [t2_diffusion] type = MatDiffusion variable = t2_enclosure_concentration block = 1 diffusivity = ${diffusivity_artificial_enclosure} - extra_vector_tags = 'ref' + # extra_vector_tags = 'ref' [] [ht_time_derivative] type = TimeDerivative variable = ht_enclosure_concentration block = 1 - extra_vector_tags = 'ref' + # extra_vector_tags = 'ref' [] [ht_outflow] type = MaskedBodyForce @@ -239,20 +236,20 @@ lower_value_threshold = ${units -1e-8 at/mum^3} # lower limit for concentratio value = '-1' mask = ht_enclosure_concentration_outflow block = 1 - extra_vector_tags = 'ref' + # extra_vector_tags = 'ref' [] [ht_diffusion] type = MatDiffusion variable = ht_enclosure_concentration block = 1 diffusivity = ${diffusivity_artificial_enclosure} - extra_vector_tags = 'ref' + # extra_vector_tags = 'ref' [] [hto_time_derivative] type = TimeDerivative variable = hto_enclosure_concentration block = 1 - extra_vector_tags = 'ref' + # extra_vector_tags = 'ref' [] [hto_outflow] type = MaskedBodyForce @@ -260,27 +257,27 @@ lower_value_threshold = ${units -1e-8 at/mum^3} # lower limit for concentratio value = '-1' mask = hto_enclosure_concentration_outflow block = 1 - extra_vector_tags = 'ref' + # extra_vector_tags = 'ref' [] [hto_diffusion] type = MatDiffusion variable = hto_enclosure_concentration block = 1 diffusivity = ${diffusivity_artificial_enclosure} - extra_vector_tags = 'ref' + # extra_vector_tags = 'ref' [] [h2o_time_derivative] type = TimeDerivative variable = h2o_enclosure_concentration block = 1 - extra_vector_tags = 'ref' + # extra_vector_tags = 'ref' [] [h2o_inflow] type = MaskedBodyForce variable = h2o_enclosure_concentration mask = ${inflow_concentration} block = 1 - extra_vector_tags = 'ref' + # extra_vector_tags = 'ref' [] [h2o_outflow] type = MaskedBodyForce @@ -288,14 +285,14 @@ lower_value_threshold = ${units -1e-8 at/mum^3} # lower limit for concentratio value = '-1' mask = h2o_enclosure_concentration_outflow block = 1 - extra_vector_tags = 'ref' + # extra_vector_tags = 'ref' [] [h2o_diffusion] type = MatDiffusion variable = h2o_enclosure_concentration block = 1 diffusivity = ${diffusivity_artificial_enclosure} - extra_vector_tags = 'ref' + # extra_vector_tags = 'ref' [] # reaction T2+H2O->HTO+HT @@ -305,7 +302,7 @@ lower_value_threshold = ${units -1e-8 at/mum^3} # lower limit for concentratio block = 1 coeff = -1 reaction_rate_name = reaction_rate_t2 - extra_vector_tags = 'ref' + # extra_vector_tags = 'ref' [] [reaction_1_h2o] type = ADMatReactionFlexible @@ -313,7 +310,7 @@ lower_value_threshold = ${units -1e-8 at/mum^3} # lower limit for concentratio block = 1 coeff = -1 reaction_rate_name = reaction_rate_t2 - extra_vector_tags = 'ref' + # extra_vector_tags = 'ref' [] [reaction_1_hto] type = ADMatReactionFlexible @@ -321,7 +318,7 @@ lower_value_threshold = ${units -1e-8 at/mum^3} # lower limit for concentratio block = 1 coeff = 1 reaction_rate_name = reaction_rate_t2 - extra_vector_tags = 'ref' + # extra_vector_tags = 'ref' [] [reaction_1_ht] type = ADMatReactionFlexible @@ -329,7 +326,7 @@ lower_value_threshold = ${units -1e-8 at/mum^3} # lower limit for concentratio block = 1 coeff = 1 reaction_rate_name = reaction_rate_t2 - extra_vector_tags = 'ref' + # extra_vector_tags = 'ref' [] # reaction HT+H2O->HTO+H2 [reaction_2_HT] @@ -338,7 +335,7 @@ lower_value_threshold = ${units -1e-8 at/mum^3} # lower limit for concentratio block = 1 coeff = -1 reaction_rate_name = reaction_rate_ht - extra_vector_tags = 'ref' + # extra_vector_tags = 'ref' [] [reaction_2_h2o] type = ADMatReactionFlexible @@ -346,7 +343,7 @@ lower_value_threshold = ${units -1e-8 at/mum^3} # lower limit for concentratio block = 1 coeff = -1 reaction_rate_name = reaction_rate_ht - extra_vector_tags = 'ref' + # extra_vector_tags = 'ref' [] [reaction_2_hto] type = ADMatReactionFlexible @@ -354,7 +351,7 @@ lower_value_threshold = ${units -1e-8 at/mum^3} # lower limit for concentratio block = 1 coeff = 1 reaction_rate_name = reaction_rate_ht - extra_vector_tags = 'ref' + # extra_vector_tags = 'ref' [] # In the paint @@ -362,53 +359,53 @@ lower_value_threshold = ${units -1e-8 at/mum^3} # lower limit for concentratio type = TimeDerivative variable = t2_paint_concentration block = 0 - extra_vector_tags = 'ref' + # extra_vector_tags = 'ref' [] [t2_paint_diffusion] type = MatDiffusion variable = t2_paint_concentration block = 0 diffusivity = '${diffusivity_elemental_tritium}' - extra_vector_tags = 'ref' + # extra_vector_tags = 'ref' [] [ht_paint_time] type = TimeDerivative variable = ht_paint_concentration block = 0 - extra_vector_tags = 'ref' + # extra_vector_tags = 'ref' [] [ht_paint_diffusion] type = MatDiffusion variable = ht_paint_concentration block = 0 diffusivity = '${diffusivity_elemental_tritium}' - extra_vector_tags = 'ref' + # extra_vector_tags = 'ref' [] [hto_paint_time] type = TimeDerivative variable = hto_paint_concentration block = 0 - extra_vector_tags = 'ref' + # extra_vector_tags = 'ref' [] [hto_paint_diffusion] type = MatDiffusion variable = hto_paint_concentration block = 0 diffusivity = '${diffusivity_tritiated_water}' - extra_vector_tags = 'ref' + # extra_vector_tags = 'ref' [] [h2o_paint_time] type = TimeDerivative variable = h2o_paint_concentration block = 0 - extra_vector_tags = 'ref' + # extra_vector_tags = 'ref' [] [h2o_paint_diffusion] type = MatDiffusion variable = h2o_paint_concentration block = 0 diffusivity = '${diffusivity_tritiated_water}' - extra_vector_tags = 'ref' + # extra_vector_tags = 'ref' [] [] @@ -417,61 +414,49 @@ lower_value_threshold = ${units -1e-8 at/mum^3} # lower limit for concentratio [t2_solubility] type = ADInterfaceSorption variable = t2_paint_concentration - neighbor_var = t2_enclosure_concentration # atoms/microns^3 + neighbor_var = t2_enclosure_concentration # molecules/microns^3 unit_scale_neighbor = ${fparse 1e18/NA} # to convert neighbor concentration to mol/m^3 K0 = ${solubility_elemental_tritium} Ea = 0 n_sorption = 1 # Henry's law temperature = ${temperature} diffusivity = diffusivity_elemental_tritium - # use_flux_penalty = true - # flux_penalty = 5e5 - # sorption_penalty = 1e4 #2.5 # default = 1 boundary = 'interface' [] [ht_solubility] type = ADInterfaceSorption variable = ht_paint_concentration - neighbor_var = ht_enclosure_concentration # atoms/microns^3 + neighbor_var = ht_enclosure_concentration # molecules/microns^3 unit_scale_neighbor = ${fparse 1e18/NA} # to convert neighbor concentration to mol/m^3 K0 = ${solubility_elemental_tritium} Ea = 0 n_sorption = 1 # Henry's law temperature = ${temperature} diffusivity = diffusivity_elemental_tritium - # use_flux_penalty = true - # flux_penalty = 5e5 - # sorption_penalty = 1e4 #2.5 # default = 1 boundary = 'interface' [] [hto_solubility] type = ADInterfaceSorption variable = hto_paint_concentration - neighbor_var = hto_enclosure_concentration # atoms/microns^3 + neighbor_var = hto_enclosure_concentration # molecules/microns^3 unit_scale_neighbor = ${fparse 1e18/NA} # to convert neighbor concentration to mol/m^3 K0 = ${solubility_tritiated_water} Ea = 0 n_sorption = 1 # Henry's law temperature = ${temperature} diffusivity = diffusivity_tritiated_water - # use_flux_penalty = true - # flux_penalty = 5e5 - # sorption_penalty = 1e2 #2.5 # default = 1 boundary = 'interface' [] [h2o_solubility] type = ADInterfaceSorption variable = h2o_paint_concentration - neighbor_var = h2o_enclosure_concentration # atoms/microns^3 + neighbor_var = h2o_enclosure_concentration # molecules/microns^3 unit_scale_neighbor = ${fparse 1e18/NA} # to convert neighbor concentration to mol/m^3 K0 = ${solubility_tritiated_water} Ea = 0 n_sorption = 1 # Henry's law temperature = ${temperature} diffusivity = diffusivity_tritiated_water - # use_flux_penalty = true - # flux_penalty = 5e5 - # sorption_penalty = 1e2 #2.5 # default = 1 boundary = 'interface' [] [] @@ -548,25 +533,25 @@ lower_value_threshold = ${units -1e-8 at/mum^3} # lower limit for concentratio [Postprocessors] # Pressures in enclosure - [t2_enclosure_edge_concentration] # (atoms/mum^3) + [t2_enclosure_edge_concentration] # (molecules/mum^3) type = PointValue point = '${length_domain} 0 0' # on the far side of the enclosure variable = t2_enclosure_concentration execute_on = 'initial timestep_end' [] - [ht_enclosure_edge_concentration] # (atoms/mum^3) + [ht_enclosure_edge_concentration] # (molecules/mum^3) type = PointValue point = '${length_domain} 0 0' # on the far side of the enclosure variable = ht_enclosure_concentration execute_on = 'initial timestep_end' [] - [hto_enclosure_edge_concentration] # (atoms/mum^3) + [hto_enclosure_edge_concentration] # (molecules/mum^3) type = PointValue point = '${length_domain} 0 0' # on the far side of the enclosure variable = hto_enclosure_concentration execute_on = 'initial timestep_end' [] - [h2o_enclosure_edge_concentration] # (atoms/mum^3) + [h2o_enclosure_edge_concentration] # (molecules/mum^3) type = PointValue point = '${length_domain} 0 0' # on the far side of the enclosure variable = h2o_enclosure_concentration @@ -574,25 +559,25 @@ lower_value_threshold = ${units -1e-8 at/mum^3} # lower limit for concentratio [] # Inventory in enclosure - [t2_enclosure_inventory] # (atoms/mum^2) + [t2_enclosure_inventory] # (molecules/mum^2) type = ElementIntegralVariablePostprocessor variable = t2_enclosure_concentration execute_on = 'initial timestep_end' block = 1 [] - [ht_enclosure_inventory] # (atoms/mum^2) + [ht_enclosure_inventory] # (molecules/mum^2) type = ElementIntegralVariablePostprocessor variable = ht_enclosure_concentration execute_on = 'initial timestep_end' block = 1 [] - [hto_enclosure_inventory] # (atoms/mum^2) + [hto_enclosure_inventory] # (molecules/mum^2) type = ElementIntegralVariablePostprocessor variable = hto_enclosure_concentration execute_on = 'initial timestep_end' block = 1 [] - [h2o_enclosure_inventory] # (atoms/mum^2) + [h2o_enclosure_inventory] # (molecules/mum^2) type = ElementIntegralVariablePostprocessor variable = h2o_enclosure_concentration execute_on = 'initial timestep_end' @@ -600,25 +585,25 @@ lower_value_threshold = ${units -1e-8 at/mum^3} # lower limit for concentratio [] # Inventory in paint - [t2_paint_inventory] # (atoms/mum^2) + [t2_paint_inventory] # (molecules/mum^2) type = ElementIntegralVariablePostprocessor variable = t2_paint_concentration execute_on = 'initial timestep_end' block = 0 [] - [ht_paint_inventory] # (atoms/mum^2) + [ht_paint_inventory] # (molecules/mum^2) type = ElementIntegralVariablePostprocessor variable = ht_paint_concentration execute_on = 'initial timestep_end' block = 0 [] - [hto_paint_inventory] # (atoms/mum^2) + [hto_paint_inventory] # (molecules/mum^2) type = ElementIntegralVariablePostprocessor variable = hto_paint_concentration execute_on = 'initial timestep_end' block = 0 [] - [h2o_paint_inventory] # (atoms/mum^2) + [h2o_paint_inventory] # (molecules/mum^2) type = ElementIntegralVariablePostprocessor variable = h2o_paint_concentration execute_on = 'initial timestep_end' @@ -646,33 +631,14 @@ lower_value_threshold = ${units -1e-8 at/mum^3} # lower limit for concentratio [Executioner] type = Transient - solve_type = NEWTON #PJFNK + solve_type = NEWTON scheme = 'bdf2' - # automatic_scaling = true - # compute_scaling_once = false - # dtmin = 1e-5 - # l_max_its = 15 - # nl_abs_tol = 1e-50 ########### - nl_rel_tol = 1e-11 ########### 1e-7 - # l_max_its = 10000 - # l_abs_tol = 1e-50 - # l_tol = 1e-05 - - # petsc_options = '-snes_converged_reason -ksp_monitor_true_residual' - # petsc_options_iname = '-pc_type -mat_mffd_err' - # petsc_options_value = 'lu 1e-5' - - # # petsc_options = '-snes_converged_reason' - # petsc_options_iname = '-pc_type' - # petsc_options_value = 'lu' petsc_options_iname = '-pc_type -sub_pc_type -snes_type' - petsc_options_value = 'asm lu vinewtonrsls' # This petsc option helps prevent negative concentrations' - - # line_search = 'bt' - # line_search = 'none' + petsc_options_value = 'asm lu vinewtonrsls' # This petsc option helps prevent negative concentrations with bounds' end_time = ${time_end} + dtmax = ${dtmax} nl_max_its = 16 [TimeStepper] type = IterationAdaptiveDT @@ -693,23 +659,3 @@ lower_value_threshold = ${units -1e-8 at/mum^3} # lower limit for concentratio execute_on = 'initial timestep_end' [] [] - - - -# ////////////////////////////////////////////////////////////////////////////////// - -# [ScalarKernels] -# [time] -# type = ODETimeDerivative -# variable = v -# [] -# [flux_sink] -# type = EnclosureSinkScalarKernel -# variable = v -# flux = scaled_flux_surface_left -# surface_area = '${surface_area}' -# volume = '${volume_enclosure}' -# concentration_to_pressure_conversion_factor = '${concentration_to_pressure_conversion_factor}' -# [] -# [] - From 38f81b8439c410b54b2596ce0da5155c4b7c759c Mon Sep 17 00:00:00 2001 From: Pierre-Clement Simon Date: Tue, 22 Oct 2024 12:38:49 -0600 Subject: [PATCH 06/20] Add and update experimental data --- .../Experimental_data_HTO_concentration.csv | 32 +++++++++---------- .../Experimental_data_T2_concentration.csv | 31 ++++++++++++++++++ 2 files changed, 47 insertions(+), 16 deletions(-) create mode 100644 test/tests/val-2c/gold/Experimental_data_T2_concentration.csv diff --git a/test/tests/val-2c/gold/Experimental_data_HTO_concentration.csv b/test/tests/val-2c/gold/Experimental_data_HTO_concentration.csv index 2f4f2169..15a2d260 100644 --- a/test/tests/val-2c/gold/Experimental_data_HTO_concentration.csv +++ b/test/tests/val-2c/gold/Experimental_data_HTO_concentration.csv @@ -1,17 +1,17 @@ time (hr),Concentration (Ci/m3) -0.680707594,1.22044E-06 -1.180035422,1.22044E-06 -1.231782003,1.81262E-06 -1.731109831,1.81262E-06 -3.284574184,2.35817E-06 -4.72014169,2.35817E-06 -4.976740712,1.83682E-06 -6.412308218,1.83682E-06 -6.619828009,8.75E-07 -11.4888078,8.75E-07 -12.34075923,1.96E-07 -19.89309263,1.96E-07 -20.66235623,9.56E-08 -29.71374005,9.56E-08 -29.91539167,5.58E-08 -48.51802061,5.58E-08 \ No newline at end of file +0.677893256,1.20E-05 +1.176589684,1.20E-05 +1.224008468,1.81E-05 +1.785041949,1.81E-05 +3.271896112,2.36E-05 +4.705648341,2.36E-05 +4.964231674,1.83E-05 +6.397983902,1.83E-05 +6.488026313,8.55E-06 +11.47499059,8.55E-06 +12.2146881,1.95E-06 +20.00681978,1.95E-06 +20.65789567,9.30E-07 +29.76052626,9.30E-07 +29.9036706,5.52E-07 +48.54600155,5.52E-07 \ No newline at end of file diff --git a/test/tests/val-2c/gold/Experimental_data_T2_concentration.csv b/test/tests/val-2c/gold/Experimental_data_T2_concentration.csv new file mode 100644 index 00000000..ddb4017d --- /dev/null +++ b/test/tests/val-2c/gold/Experimental_data_T2_concentration.csv @@ -0,0 +1,31 @@ +time (hr),Concentration (Ci/m3),,,, +0,10.41666667,,,, +8.889873605,0.127684534,,,, +13.6893081,0.011659484,,,, +16.05684624,0.001135921,,,, +19.87824692,0.000234153,,,, +,,,,, +,,,,, +,,,,, +,,,,, +,,,,, +,,,,, +,,,,, +,,,,, +,,,,, +,,,,, +,,,,, +,,,,, +,,,,, +,,,,, +,,,,, +,,,,, +,,,,, +,,,,, +,,,,, +,,,,, +,,,,, +,,,,, +,,,,, +,,,,,0.001 +,,,,,0.001 \ No newline at end of file From 84a8ef5d0f8b2b8437ad9b0990d0392cdcbb9b7a Mon Sep 17 00:00:00 2001 From: Pierre-Clement Simon Date: Wed, 23 Oct 2024 10:25:56 -0600 Subject: [PATCH 07/20] Create base for input file and add delay input file --- test/tests/val-2c/{val-2c.i => val-2c_base.i} | 85 ------------------- test/tests/val-2c/val-2c_delay.i | 70 +++++++++++++++ .../tests/val-2c/val-2c_immediate_injection.i | 56 ++++++++++++ 3 files changed, 126 insertions(+), 85 deletions(-) rename test/tests/val-2c/{val-2c.i => val-2c_base.i} (79%) create mode 100644 test/tests/val-2c/val-2c_delay.i create mode 100644 test/tests/val-2c/val-2c_immediate_injection.i diff --git a/test/tests/val-2c/val-2c.i b/test/tests/val-2c/val-2c_base.i similarity index 79% rename from test/tests/val-2c/val-2c.i rename to test/tests/val-2c/val-2c_base.i index f978f811..7161e80b 100644 --- a/test/tests/val-2c/val-2c.i +++ b/test/tests/val-2c/val-2c_base.i @@ -6,53 +6,6 @@ # TX, Vol I, pp. 638-43, IEEE Cat. No. CH2251-7. # Note that the approach to model this validation case is different in TMAP4 and TMAP7. -# This input file reproduces the model from TMAP4, but with different model parameter values. - -# Physical Constants (from PhysicalConstant.h) -kb = ${units 1.380649e-23 J/K} # Boltzmann constant based on number used in include/utils/PhysicalConstants.h -NA = ${units 6.02214076e23 at/mol} # Avogadro's number based on number used in include/utils/PhysicalConstants.h - -## Geometry -paint_thickness = ${units 0.16 mm -> mum} -mesh_num_nodes_paint = 12 # impose by manual mesh -mesh_node_size_paint = ${fparse paint_thickness/mesh_num_nodes_paint} -length_domain = ${fparse paint_thickness + 2*mesh_node_size_paint} -volume_enclosure = ${units 0.96 m^3 -> mum^3} - -## Conditions -temperature = ${units 303 K} - -## Conversion -Curie = ${units 3.7e10 1/s} # desintegrations/s - activity of one Curie -decay_rate_tritium = ${units 1.78199e-9 1/s/at} # desintegrations/s/atoms -conversion_Ci_atom = ${units ${fparse decay_rate_tritium / Curie} 1/at} # 1 tritium at = ~4.82e-20 Ci -concentration_to_pressure_conversion_factor = '${units ${fparse kb * temperature} Pa*m^3 -> Pa*mum^3}' # J = Pa*m^3 - -## Material properties -diffusivity_elemental_tritium = ${units 4.0e-12 m^2/s -> mum^2/s} -diffusivity_tritiated_water = ${units 1.0e-14 m^2/s -> mum^2/s} -diffusivity_artificial_enclosure = ${fparse diffusivity_elemental_tritium*1e3} -reaction_rate = '${units ${fparse 1.5 * 2.0e-10*conversion_Ci_atom} m^3/at/s -> mum^3/at/s}' # ~ 1.5* 9.62e-30 m^3/at/s, close to the 1.0e-29 m3/atoms/s in TMAP4 -solubility_elemental_tritium = '${units ${fparse 5e-2 * 4.0e19} 1/m^3/Pa -> 1/mum^3/Pa}' # molecules/microns^3/Pa = molecules*s^2/m^2/kg -solubility_tritiated_water = '${units ${fparse 3.5e-4 * 6.0e24} 1/m^3/Pa -> 1/mum^3/Pa}' # molecules/microns^3/Pa = molecules*s^2/m^2/kg - -## Initial conditions -# The units below are actually in molecules, not atoms -initial_T2_inventory = ${units ${fparse 10 / 2 / conversion_Ci_atom} at} # (equivalent to 10 Ci) - the 1/2 is to account for 2 tritium atoms per molecules, both contributing to activity -initial_T2_concentration = ${units ${fparse initial_T2_inventory / volume_enclosure} at/mum^3} -initial_H2O_pressure = ${units 714 Pa} # Found in TMAP4 input file, which corresponds to ambiant air with 20% relative humidity. -initial_H2O_concentration = ${units ${fparse initial_H2O_pressure / concentration_to_pressure_conversion_factor} at/mum^3} - -## Inflow and outflow -inflow = ${units 0.54 m^3/h -> mum^3/s} # inflow of normally moist (20% relative humidity) air at the same temperature as the enclosure -inflow_concentration = ${fparse initial_H2O_concentration * inflow / volume_enclosure} -outflow = ${units 0.54 m^3/h -> mum^3/s} # outflow of enclosure air # even if only 0.06 m^3/h is used to do measurments, all that air is purged out. - -## Numerical parameters -time_step = ${units 60 s} -time_end = ${units 180000 s} -dtmax = ${units 1e3 s} -lower_value_threshold = ${units -1e-20 at/mum^3} # lower limit for concentration [Mesh] [base_mesh] @@ -82,19 +35,10 @@ lower_value_threshold = ${units -1e-20 at/mum^3} # lower limit for concentrati [] [] -# [Problem] -# type = ReferenceResidualProblem -# reference_vector = 'ref' -# extra_tag_vectors = 'ref' -# group_variables = 'hto_enclosure_concentration hto_paint_concentration' -# converge_on = 't2_enclosure_concentration ht_enclosure_concentration hto_enclosure_concentration h2o_enclosure_concentration t2_paint_concentration ht_paint_concentration hto_paint_concentration h2o_paint_concentration' -# [] - [Variables] # T2 concentration in the enclosure in molecules/microns^3 [t2_enclosure_concentration] block = 1 - initial_condition = ${initial_T2_concentration} [] # HT concentration in the enclosure in molecules/microns^3 [ht_enclosure_concentration] @@ -207,7 +151,6 @@ lower_value_threshold = ${units -1e-20 at/mum^3} # lower limit for concentrati type = TimeDerivative variable = t2_enclosure_concentration block = 1 - # extra_vector_tags = 'ref' [] [t2_outflow] type = MaskedBodyForce @@ -215,20 +158,17 @@ lower_value_threshold = ${units -1e-20 at/mum^3} # lower limit for concentrati value = '-1' mask = t2_enclosure_concentration_outflow block = 1 - # extra_vector_tags = 'ref' [] [t2_diffusion] type = MatDiffusion variable = t2_enclosure_concentration block = 1 diffusivity = ${diffusivity_artificial_enclosure} - # extra_vector_tags = 'ref' [] [ht_time_derivative] type = TimeDerivative variable = ht_enclosure_concentration block = 1 - # extra_vector_tags = 'ref' [] [ht_outflow] type = MaskedBodyForce @@ -236,20 +176,17 @@ lower_value_threshold = ${units -1e-20 at/mum^3} # lower limit for concentrati value = '-1' mask = ht_enclosure_concentration_outflow block = 1 - # extra_vector_tags = 'ref' [] [ht_diffusion] type = MatDiffusion variable = ht_enclosure_concentration block = 1 diffusivity = ${diffusivity_artificial_enclosure} - # extra_vector_tags = 'ref' [] [hto_time_derivative] type = TimeDerivative variable = hto_enclosure_concentration block = 1 - # extra_vector_tags = 'ref' [] [hto_outflow] type = MaskedBodyForce @@ -257,27 +194,23 @@ lower_value_threshold = ${units -1e-20 at/mum^3} # lower limit for concentrati value = '-1' mask = hto_enclosure_concentration_outflow block = 1 - # extra_vector_tags = 'ref' [] [hto_diffusion] type = MatDiffusion variable = hto_enclosure_concentration block = 1 diffusivity = ${diffusivity_artificial_enclosure} - # extra_vector_tags = 'ref' [] [h2o_time_derivative] type = TimeDerivative variable = h2o_enclosure_concentration block = 1 - # extra_vector_tags = 'ref' [] [h2o_inflow] type = MaskedBodyForce variable = h2o_enclosure_concentration mask = ${inflow_concentration} block = 1 - # extra_vector_tags = 'ref' [] [h2o_outflow] type = MaskedBodyForce @@ -285,14 +218,12 @@ lower_value_threshold = ${units -1e-20 at/mum^3} # lower limit for concentrati value = '-1' mask = h2o_enclosure_concentration_outflow block = 1 - # extra_vector_tags = 'ref' [] [h2o_diffusion] type = MatDiffusion variable = h2o_enclosure_concentration block = 1 diffusivity = ${diffusivity_artificial_enclosure} - # extra_vector_tags = 'ref' [] # reaction T2+H2O->HTO+HT @@ -302,7 +233,6 @@ lower_value_threshold = ${units -1e-20 at/mum^3} # lower limit for concentrati block = 1 coeff = -1 reaction_rate_name = reaction_rate_t2 - # extra_vector_tags = 'ref' [] [reaction_1_h2o] type = ADMatReactionFlexible @@ -310,7 +240,6 @@ lower_value_threshold = ${units -1e-20 at/mum^3} # lower limit for concentrati block = 1 coeff = -1 reaction_rate_name = reaction_rate_t2 - # extra_vector_tags = 'ref' [] [reaction_1_hto] type = ADMatReactionFlexible @@ -318,7 +247,6 @@ lower_value_threshold = ${units -1e-20 at/mum^3} # lower limit for concentrati block = 1 coeff = 1 reaction_rate_name = reaction_rate_t2 - # extra_vector_tags = 'ref' [] [reaction_1_ht] type = ADMatReactionFlexible @@ -326,7 +254,6 @@ lower_value_threshold = ${units -1e-20 at/mum^3} # lower limit for concentrati block = 1 coeff = 1 reaction_rate_name = reaction_rate_t2 - # extra_vector_tags = 'ref' [] # reaction HT+H2O->HTO+H2 [reaction_2_HT] @@ -335,7 +262,6 @@ lower_value_threshold = ${units -1e-20 at/mum^3} # lower limit for concentrati block = 1 coeff = -1 reaction_rate_name = reaction_rate_ht - # extra_vector_tags = 'ref' [] [reaction_2_h2o] type = ADMatReactionFlexible @@ -343,7 +269,6 @@ lower_value_threshold = ${units -1e-20 at/mum^3} # lower limit for concentrati block = 1 coeff = -1 reaction_rate_name = reaction_rate_ht - # extra_vector_tags = 'ref' [] [reaction_2_hto] type = ADMatReactionFlexible @@ -351,7 +276,6 @@ lower_value_threshold = ${units -1e-20 at/mum^3} # lower limit for concentrati block = 1 coeff = 1 reaction_rate_name = reaction_rate_ht - # extra_vector_tags = 'ref' [] # In the paint @@ -359,53 +283,45 @@ lower_value_threshold = ${units -1e-20 at/mum^3} # lower limit for concentrati type = TimeDerivative variable = t2_paint_concentration block = 0 - # extra_vector_tags = 'ref' [] [t2_paint_diffusion] type = MatDiffusion variable = t2_paint_concentration block = 0 diffusivity = '${diffusivity_elemental_tritium}' - # extra_vector_tags = 'ref' [] [ht_paint_time] type = TimeDerivative variable = ht_paint_concentration block = 0 - # extra_vector_tags = 'ref' [] [ht_paint_diffusion] type = MatDiffusion variable = ht_paint_concentration block = 0 diffusivity = '${diffusivity_elemental_tritium}' - # extra_vector_tags = 'ref' [] [hto_paint_time] type = TimeDerivative variable = hto_paint_concentration block = 0 - # extra_vector_tags = 'ref' [] [hto_paint_diffusion] type = MatDiffusion variable = hto_paint_concentration block = 0 diffusivity = '${diffusivity_tritiated_water}' - # extra_vector_tags = 'ref' [] [h2o_paint_time] type = TimeDerivative variable = h2o_paint_concentration block = 0 - # extra_vector_tags = 'ref' [] [h2o_paint_diffusion] type = MatDiffusion variable = h2o_paint_concentration block = 0 diffusivity = '${diffusivity_tritiated_water}' - # extra_vector_tags = 'ref' [] [] @@ -648,7 +564,6 @@ lower_value_threshold = ${units -1e-20 at/mum^3} # lower limit for concentrati growth_factor = 1.1 cutback_factor = 0.9 [] - [] [Outputs] diff --git a/test/tests/val-2c/val-2c_delay.i b/test/tests/val-2c/val-2c_delay.i new file mode 100644 index 00000000..1cf560b9 --- /dev/null +++ b/test/tests/val-2c/val-2c_delay.i @@ -0,0 +1,70 @@ +# This input file utilizes val_2c_base and adds specific parameter values and capabilities to inject T2 with a delay + +# Physical Constants (from PhysicalConstant.h) +kb = ${units 1.380649e-23 J/K} # Boltzmann constant based on number used in include/utils/PhysicalConstants.h +NA = ${units 6.02214076e23 at/mol} # Avogadro's number based on number used in include/utils/PhysicalConstants.h + +## Geometry +paint_thickness = ${units 0.16 mm -> mum} +mesh_num_nodes_paint = 12 # impose by manual mesh +mesh_node_size_paint = ${fparse paint_thickness/mesh_num_nodes_paint} +length_domain = ${fparse paint_thickness + 2*mesh_node_size_paint} +volume_enclosure = ${units 0.96 m^3 -> mum^3} + +## Conditions +temperature = ${units 303 K} + +## Conversion +Curie = ${units 3.7e10 1/s} # desintegrations/s - activity of one Curie +decay_rate_tritium = ${units 1.78199e-9 1/s/at} # desintegrations/s/atoms +conversion_Ci_atom = ${units ${fparse decay_rate_tritium / Curie} 1/at} # 1 tritium at = ~4.82e-20 Ci +concentration_to_pressure_conversion_factor = '${units ${fparse kb * temperature} Pa*m^3 -> Pa*mum^3}' # J = Pa*m^3 + +## Material properties +diffusivity_elemental_tritium = ${units ${fparse 1 * 4.0e-12} m^2/s -> mum^2/s} +diffusivity_tritiated_water = ${units 1.0e-14 m^2/s -> mum^2/s} +diffusivity_artificial_enclosure = ${fparse diffusivity_elemental_tritium*1e3} +reaction_rate = '${units ${fparse 2.8 * 2.0e-10*conversion_Ci_atom} m^3/at/s -> mum^3/at/s}' # ~ 1.5* 9.62e-30 m^3/at/s, close to the 1.0e-29 m3/atoms/s in TMAP4 +solubility_elemental_tritium = '${units ${fparse 1e-3 * 4.0e19} 1/m^3/Pa -> 1/mum^3/Pa}' # molecules/microns^3/Pa = molecules*s^2/m^2/kg +solubility_tritiated_water = '${units ${fparse 3e-4 * 6.0e24} 1/m^3/Pa -> 1/mum^3/Pa}' # molecules/microns^3/Pa = molecules*s^2/m^2/kg + +## Initial conditions +# The units below are actually in molecules, not atoms +initial_T2_inventory = ${units ${fparse 10 / 2 / conversion_Ci_atom} at} # (equivalent to 10 Ci) - the 1/2 is to account for 2 tritium atoms per molecules, both contributing to activity +initial_T2_concentration = ${units ${fparse initial_T2_inventory / volume_enclosure} at/mum^3} +initial_H2O_pressure = ${units 714 Pa} # Found in TMAP4 input file, which corresponds to ambiant air with 20% relative humidity. +initial_H2O_concentration = ${units ${fparse initial_H2O_pressure / concentration_to_pressure_conversion_factor} at/mum^3} + +## Numerical parameters +time_step = ${units 60 s} +time_end = ${units 180000 s} +time_injection_T2_start = ${units 0 h -> s} +time_injection_T2_end = ${units 3 h -> s} +dtmax = ${units 1e3 s} +lower_value_threshold = ${units -1e-20 at/mum^3} # lower limit for concentration +injection_rate_T2 = ${units ${fparse initial_T2_concentration / (time_injection_T2_end-time_injection_T2_start)} at/mum^3/s} + +## Inflow and outflow +inflow = ${units 0.54 m^3/h -> mum^3/s} # inflow of normally moist (20% relative humidity) air at the same temperature as the enclosure +inflow_concentration = ${fparse initial_H2O_concentration * inflow / volume_enclosure} +outflow = ${units 0.54 m^3/h -> mum^3/s} # outflow of enclosure air # even if only 0.06 m^3/h is used to do measurments, all that air is purged out. + +!include val-2c_base.i + +[Functions] + [injection_window] + type = ParsedFunction + expression = 'if(t<${time_injection_T2_start}, 0., if(t<${time_injection_T2_end}, ${injection_rate_T2}, 0.))' + [] +[] + +[Kernels] + [t2_inflow] + type = MaskedBodyForce + variable = t2_enclosure_concentration + value = '1' + function = 'injection_window' + mask = '1' + block = 1 + [] +[] diff --git a/test/tests/val-2c/val-2c_immediate_injection.i b/test/tests/val-2c/val-2c_immediate_injection.i new file mode 100644 index 00000000..f6e9a719 --- /dev/null +++ b/test/tests/val-2c/val-2c_immediate_injection.i @@ -0,0 +1,56 @@ +# This input file utilizes val_2c_base and adds specific parameter values and capabilities to inject T2 immediately + +# Physical Constants (from PhysicalConstant.h) +kb = ${units 1.380649e-23 J/K} # Boltzmann constant based on number used in include/utils/PhysicalConstants.h +NA = ${units 6.02214076e23 at/mol} # Avogadro's number based on number used in include/utils/PhysicalConstants.h + +## Geometry +paint_thickness = ${units 0.16 mm -> mum} +mesh_num_nodes_paint = 12 # impose by manual mesh +mesh_node_size_paint = ${fparse paint_thickness/mesh_num_nodes_paint} +length_domain = ${fparse paint_thickness + 2*mesh_node_size_paint} +volume_enclosure = ${units 0.96 m^3 -> mum^3} + +## Conditions +temperature = ${units 303 K} + +## Conversion +Curie = ${units 3.7e10 1/s} # desintegrations/s - activity of one Curie +decay_rate_tritium = ${units 1.78199e-9 1/s/at} # desintegrations/s/atoms +conversion_Ci_atom = ${units ${fparse decay_rate_tritium / Curie} 1/at} # 1 tritium at = ~4.82e-20 Ci +concentration_to_pressure_conversion_factor = '${units ${fparse kb * temperature} Pa*m^3 -> Pa*mum^3}' # J = Pa*m^3 + +## Material properties +diffusivity_elemental_tritium = ${units 4.0e-12 m^2/s -> mum^2/s} +diffusivity_tritiated_water = ${units 1.0e-14 m^2/s -> mum^2/s} +diffusivity_artificial_enclosure = ${fparse diffusivity_elemental_tritium*1e3} +reaction_rate = '${units ${fparse 1.5 * 2.0e-10*conversion_Ci_atom} m^3/at/s -> mum^3/at/s}' # ~ 1.5* 9.62e-30 m^3/at/s, close to the 1.0e-29 m3/atoms/s in TMAP4 +solubility_elemental_tritium = '${units ${fparse 5e-2 * 4.0e19} 1/m^3/Pa -> 1/mum^3/Pa}' # molecules/microns^3/Pa = molecules*s^2/m^2/kg +solubility_tritiated_water = '${units ${fparse 3.5e-4 * 6.0e24} 1/m^3/Pa -> 1/mum^3/Pa}' # molecules/microns^3/Pa = molecules*s^2/m^2/kg + +## Initial conditions +# The units below are actually in molecules, not atoms +initial_T2_inventory = ${units ${fparse 10 / 2 / conversion_Ci_atom} at} # (equivalent to 10 Ci) - the 1/2 is to account for 2 tritium atoms per molecules, both contributing to activity +initial_T2_concentration = ${units ${fparse initial_T2_inventory / volume_enclosure} at/mum^3} +initial_H2O_pressure = ${units 714 Pa} # Found in TMAP4 input file, which corresponds to ambiant air with 20% relative humidity. +initial_H2O_concentration = ${units ${fparse initial_H2O_pressure / concentration_to_pressure_conversion_factor} at/mum^3} + +## Numerical parameters +time_step = ${units 60 s} +time_end = ${units 180000 s} +dtmax = ${units 1e3 s} +lower_value_threshold = ${units -1e-20 at/mum^3} # lower limit for concentration + +## Inflow and outflow +inflow = ${units 0.54 m^3/h -> mum^3/s} # inflow of normally moist (20% relative humidity) air at the same temperature as the enclosure +inflow_concentration = ${fparse initial_H2O_concentration * inflow / volume_enclosure} +outflow = ${units 0.54 m^3/h -> mum^3/s} # outflow of enclosure air # even if only 0.06 m^3/h is used to do measurments, all that air is purged out. + +!include val-2c_base.i + +[Variables] + # T2 concentration in the enclosure in molecules/microns^3 + [t2_enclosure_concentration] + initial_condition = ${initial_T2_concentration} + [] +[] From 1e107dd2ed201d9e609425f01c59a3901b2c9018 Mon Sep 17 00:00:00 2001 From: Pierre-Clement Simon Date: Wed, 23 Oct 2024 10:27:51 -0600 Subject: [PATCH 08/20] Add tests and python script, update experimental data csv --- test/tests/val-2c/comparison_val-2c.py | 211 ++++++++++++++++++ .../Experimental_data_T2_concentration.csv | 37 +-- test/tests/val-2c/gold/val-2c_delay_csv.csv | 203 +++++++++++++++++ test/tests/val-2c/gold/val-2c_delay_out.e | Bin 0 -> 608728 bytes ...csv => val-2c_immediate_injection_csv.csv} | 0 ...out.e => val-2c_immediate_injection_out.e} | Bin test/tests/val-2c/tests | 36 ++- 7 files changed, 446 insertions(+), 41 deletions(-) create mode 100644 test/tests/val-2c/comparison_val-2c.py create mode 100644 test/tests/val-2c/gold/val-2c_delay_csv.csv create mode 100644 test/tests/val-2c/gold/val-2c_delay_out.e rename test/tests/val-2c/gold/{val-2c_csv.csv => val-2c_immediate_injection_csv.csv} (100%) rename test/tests/val-2c/gold/{val-2c_out.e => val-2c_immediate_injection_out.e} (100%) diff --git a/test/tests/val-2c/comparison_val-2c.py b/test/tests/val-2c/comparison_val-2c.py new file mode 100644 index 00000000..4f61a7d2 --- /dev/null +++ b/test/tests/val-2c/comparison_val-2c.py @@ -0,0 +1,211 @@ +import matplotlib.pyplot as plt +import numpy as np +from matplotlib import gridspec +import pandas as pd +import os + +# Changes working directory to script directory (for consistent MooseDocs usage) +script_folder = os.path.dirname(__file__) +os.chdir(script_folder) + +#=============================================================================== +# Define methods + +def common_times_generator(time_exp, value_exp, time_solution, value_solution): + """samples the experimental data and the simulation data to generate a common time array to enable RMSE calculations + + Args: + time_exp (np.array): array of times for experimental data (in strictly increasing order) + value_exp (np.array): array of experimental values defined with steps + time_solution (np.array): array of solution time (in strictly increasing order) + value_solution (np.array): array of solution value over time + + Returns: + time_sample (np.array): array of time values (in strictly increasing order) + value_exp_sampled (np.array): array of experimental values corresponding to time_sample values + value_solution_sampled (np.array): array of simulation values corresponding to time_sample values + """ + time_sample = [] + index_exp = 1 + value_exp_sampled = [] + value_solution_sampled = [] + + for i in range(len(time_solution)): + # we determine the smallest index_exp for which time_exp[index_exp] is smaller than time_solution[i+1] + if time_solution[i] < time_exp[len(time_exp)-1]: # there is no experimental data beyond this time value + index_exp = next(k for k, value in enumerate(time_exp) if value > time_solution[i]) + if (index_exp >= 1) and (index_exp % 2): # the current time falls within a range where there is experimental data (index_exp is odd), and it is sampled + time_sample.append(time_solution[i]) + value_exp_sampled.append(value_exp[index_exp]) + value_solution_sampled.append(value_solution[i]) + return np.array(time_sample), np.array(value_exp_sampled), np.array(value_solution_sampled) + +def sample_solution(time_stamps, time_solution, value_solution): + """sample a solution at the desired time stamps + + Args: + time_stamps (np.array): array of time stamps to sample the solution at (in strictly increasing order) + time_solution (np.array): array of solution time (in strictly increasing order) + value_solution (np.array): array of solution value over time + + Returns: + np.array: array of solution data at desired time stamps + """ + value_solution_samples = len(time_stamps)*[0] + for i in range(len(time_stamps)): + # find the index of the first element greater than the current time stamp + if time_stamps[i+1] > time_solution[len(time_solution)-1]: ##### -1 does not work for this + index_1 = len(time_solution)-2 + index_2 = len(time_solution)-1 + else: + index = next(k for k, value in enumerate(time_solution) + if value >= time_stamps[i+1]) + # determine the two times around the current time stamp + if index==0: + index_1 = 0 + index_2 = 1 + else: + index_1 = index-1 + index_2 = index + # interpolate the solution value (linear apprimation) + value_solution_samples[i] = (value_solution[index_2]-value_solution[index_1])/(time_solution[index_2]-time_solution[index_1])* (time_stamps[i+1]-time_solution[index_1]) + value_solution[index_1] + return value_solution_samples + +#=============================================================================== +# Physical constants, conversion, and model constants +Curie = 3.7e10 # desintegrations/s - activity of one Curie +decay_rate_tritium = 1.78199e-9 # desintegrations/s/atoms +conversion_Ci_atom = decay_rate_tritium / Curie # 1 tritium at = ~4.82e-20 Ci +length_scale = 1e6 # m -> microns +time_scale = 60*60 # h -> s + +#=============================================================================== +# Extract TMAP8 predictions +if "/TMAP8/doc/" in script_folder: # if in documentation folder + csv_folder = "../../../../test/tests/val-2c/gold/val-2c_immediate_injection_csv.csv" +else: # if in test folder + csv_folder = "./gold/val-2c_immediate_injection_csv.csv" +tmap8_prediction = pd.read_csv(csv_folder) +tmap8_time = tmap8_prediction['time'] +tmap8_t2_enclosure_concentration = tmap8_prediction['t2_enclosure_edge_concentration'] +tmap8_hto_enclosure_concentration = tmap8_prediction['hto_enclosure_edge_concentration'] + +# Extract TMAP8 predictions - delay +if "/TMAP8/doc/" in script_folder: # if in documentation folder + csv_folder = "../../../../test/tests/val-2c/gold/val-2c_delay_csv.csv" +else: # if in test folder + csv_folder = "./gold/val-2c_delay_csv.csv" +tmap8_prediction_delay = pd.read_csv(csv_folder) +tmap8_time_delay = tmap8_prediction['time'] +tmap8_t2_enclosure_concentration_delay = tmap8_prediction_delay['t2_enclosure_edge_concentration'] +tmap8_hto_enclosure_concentration_delay = tmap8_prediction_delay['hto_enclosure_edge_concentration'] + +#=============================================================================== +# Extract Experimental data +if "/TMAP8/doc/" in script_folder: # if in documentation folder + csv_folder = "../../../../test/tests/val-2c/gold/Experimental_data_HTO_concentration.csv" +else: # if in test folder + csv_folder = "./gold/Experimental_data_HTO_concentration.csv" +experimental_data_hto = pd.read_csv(csv_folder) +experimental_time_hto = experimental_data_hto['time (hr)'] +experimental_hto_enclosure_concentration = experimental_data_hto['Concentration (Ci/m3)'] + +if "/TMAP8/doc/" in script_folder: # if in documentation folder + csv_folder = "../../../../test/tests/val-2c/gold/Experimental_data_T2_concentration.csv" +else: # if in test folder + csv_folder = "./gold/Experimental_data_T2_concentration.csv" +experimental_data_t2 = pd.read_csv(csv_folder) +experimental_time_t2 = experimental_data_t2['time (hr)'] +experimental_t2_enclosure_concentration = experimental_data_t2['Concentration (Ci/m3)'] + +#=============================================================================== +# Unit conversion for consistency + +tmap8_time = tmap8_time / time_scale # s -> h +tmap8_t2_enclosure_concentration_Ci = tmap8_t2_enclosure_concentration * 2 * conversion_Ci_atom * length_scale**3 # molecules/microns^3 -> Ci/m^3 - the factor 2 is because there are 2 T atoms per T2 molecule +tmap8_hto_enclosure_concentration_Ci = tmap8_hto_enclosure_concentration * conversion_Ci_atom * length_scale**3 # molecules/microns^3 -> Ci/m^3 + +tmap8_time_delay = tmap8_time_delay / time_scale # s -> h +tmap8_t2_enclosure_concentration_Ci_delay = tmap8_t2_enclosure_concentration_delay * 2 * conversion_Ci_atom * length_scale**3 # molecules/microns^3 -> Ci/m^3 - the factor 2 is because there are 2 T atoms per T2 molecule +tmap8_hto_enclosure_concentration_Ci_delay = tmap8_hto_enclosure_concentration_delay * conversion_Ci_atom * length_scale**3 # molecules/microns^3 -> Ci/m^3 + +#=============================================================================== +# Plot figure for validation - HTO concentration in enclosure + +fig = plt.figure(figsize=[6.5,5.5]) +gs = gridspec.GridSpec(1,1) +ax = fig.add_subplot(gs[0]) +ax.plot(tmap8_time,tmap8_hto_enclosure_concentration_Ci,label=r"TMAP8",c='tab:gray', linestyle='--') +ax.plot(tmap8_time_delay,tmap8_hto_enclosure_concentration_Ci_delay,label=r"TMAP8 - delay",c='tab:gray', linestyle=':') +for i in range(int(len(experimental_time_hto)/2)): + if i==0: + ax.plot([experimental_time_hto[2*i], experimental_time_hto[2*i+1]],[experimental_hto_enclosure_concentration[2*i], experimental_hto_enclosure_concentration[2*i+1]],label=r"Experimental data HTO",c='k', linestyle='-') + else: + ax.plot([experimental_time_hto[2*i], experimental_time_hto[2*i+1]],[experimental_hto_enclosure_concentration[2*i], experimental_hto_enclosure_concentration[2*i+1]],c='k', linestyle='-') +ax.set_xlabel(u'Time (hr)') +ax.set_ylabel(r"HTO enclosure concentration (Ci/m$^3$)") +ax.legend(loc="best") +ax.set_xlim(left=0) +ax.set_xlim(right=max(tmap8_time)) +def Ci_m3_to_molecules_microns3(x): + return x / 2 / conversion_Ci_atom / length_scale**3 +def molecules_microns3_to_Ci_m3(x): + return x * 2 * conversion_Ci_atom * length_scale**3 +ax2 = ax.secondary_yaxis( + 'right', functions=(Ci_m3_to_molecules_microns3, molecules_microns3_to_Ci_m3)) +ax2.set_ylabel(r"(molecules/$\mu$m$^3$)") +ax.set_yscale('log') +ax.set_ylim(bottom=1e-8) +ax.set_ylim(top=1e-3) +ax.minorticks_on() + +# calculate RMSPE +time_sample, experimental_hto_enclosure_concentration_sampled, tmap8_hto_enclosure_concentration_Ci_sampled = common_times_generator(experimental_time_hto, experimental_hto_enclosure_concentration, tmap8_time,tmap8_hto_enclosure_concentration_Ci) +RMSE = np.sqrt(np.mean((tmap8_hto_enclosure_concentration_Ci_sampled-experimental_hto_enclosure_concentration_sampled)**2)) +RMSPE = RMSE*100/np.mean(experimental_hto_enclosure_concentration_sampled) +ax.text(0.8,3.9e-5, 'RMSPE = %.2f '%RMSPE+'%',fontweight='bold') +time_sample_delay, experimental_hto_enclosure_concentration_delay_sampled, tmap8_hto_enclosure_concentration_Ci_delay_sampled = common_times_generator(experimental_time_hto, experimental_hto_enclosure_concentration, tmap8_time_delay,tmap8_hto_enclosure_concentration_Ci_delay) +RMSE = np.sqrt(np.mean((tmap8_hto_enclosure_concentration_Ci_delay_sampled-experimental_hto_enclosure_concentration_delay_sampled)**2)) +RMSPE = RMSE*100/np.mean(experimental_hto_enclosure_concentration_delay_sampled) +ax.text(7.5,1.2e-5, 'RMSPE (delay) = %.2f '%RMSPE+'%',fontweight='bold') + +# save figure +plt.savefig('val-2c_comparison_TMAP8_Exp_Ci.png', bbox_inches='tight', dpi=300); +plt.close(fig) + +fig = plt.figure(figsize=[6.5,5.5]) +gs = gridspec.GridSpec(1,1) +ax = fig.add_subplot(gs[0]) +ax.plot(tmap8_time,tmap8_t2_enclosure_concentration_Ci,label=r"TMAP8 T2",c='tab:gray', linestyle='--') +ax.plot(tmap8_time_delay,tmap8_t2_enclosure_concentration_Ci_delay,label=r"TMAP8 T2 - delay",c='tab:gray', linestyle=':') +ax.scatter(experimental_time_t2[0], experimental_t2_enclosure_concentration[0], label=r"Experimental data T2 (amount injected)",c='k',alpha = 0.6) +ax.scatter(experimental_time_t2[1:], experimental_t2_enclosure_concentration[1:], label=r"Experimental data T2",c='k') +ax.set_xlabel(u'Time (hr)') +ax.set_ylabel(r"T2 enclosure concentration (Ci/m$^3$)") +ax.legend(loc="best") +ax.set_xlim(left=0) +ax.set_xlim(right=max(tmap8_time)) +def Ci_m3_to_molecules_microns3(x): + return x / 2 / conversion_Ci_atom / length_scale**3 +def molecules_microns3_to_Ci_m3(x): + return x * 2 * conversion_Ci_atom * length_scale**3 +ax2 = ax.secondary_yaxis( + 'right', functions=(Ci_m3_to_molecules_microns3, molecules_microns3_to_Ci_m3)) +ax2.set_ylabel(r"(molecules/$\mu$m$^3$)") +ax.set_yscale('log') +ax.set_ylim(bottom=1e-4) +ax.set_ylim(top=14) + +# calculate RMSPE +tmap8_t2_enclosure_concentration_Ci_sampled = sample_solution(experimental_time_t2[1:], tmap8_time, tmap8_t2_enclosure_concentration_Ci) +RMSE = np.sqrt(np.mean((tmap8_t2_enclosure_concentration_Ci_sampled-experimental_t2_enclosure_concentration[1:])**2)) +RMSPE = RMSE*100/np.mean(experimental_t2_enclosure_concentration[1:]) +ax.text(0.5,1.2e-4, 'RMSPE (delay) = %.2f '%RMSPE+'%',fontweight='bold') +tmap8_t2_enclosure_concentration_Ci_delay_sampled = sample_solution(experimental_time_t2[1:], tmap8_time_delay, tmap8_t2_enclosure_concentration_Ci_delay) +RMSE = np.sqrt(np.mean((tmap8_t2_enclosure_concentration_Ci_delay_sampled-experimental_t2_enclosure_concentration[1:])**2)) +RMSPE = RMSE*100/np.mean(experimental_t2_enclosure_concentration[1:]) +ax.text(19,8e-4, 'RMSPE (delay) = %.2f '%RMSPE+'%',fontweight='bold') + +# save figure +plt.savefig('val-2c_comparison_TMAP8_Exp_T2_Ci.png', bbox_inches='tight', dpi=300); +plt.close(fig) diff --git a/test/tests/val-2c/gold/Experimental_data_T2_concentration.csv b/test/tests/val-2c/gold/Experimental_data_T2_concentration.csv index ddb4017d..a63d0571 100644 --- a/test/tests/val-2c/gold/Experimental_data_T2_concentration.csv +++ b/test/tests/val-2c/gold/Experimental_data_T2_concentration.csv @@ -1,31 +1,6 @@ -time (hr),Concentration (Ci/m3),,,, -0,10.41666667,,,, -8.889873605,0.127684534,,,, -13.6893081,0.011659484,,,, -16.05684624,0.001135921,,,, -19.87824692,0.000234153,,,, -,,,,, -,,,,, -,,,,, -,,,,, -,,,,, -,,,,, -,,,,, -,,,,, -,,,,, -,,,,, -,,,,, -,,,,, -,,,,, -,,,,, -,,,,, -,,,,, -,,,,, -,,,,, -,,,,, -,,,,, -,,,,, -,,,,, -,,,,, -,,,,,0.001 -,,,,,0.001 \ No newline at end of file +time (hr),Concentration (Ci/m3) +0,10.41666667 +8.889873605,0.127684534 +13.6893081,0.011659484 +16.05684624,0.001135921 +19.87824692,0.000234153 diff --git a/test/tests/val-2c/gold/val-2c_delay_csv.csv b/test/tests/val-2c/gold/val-2c_delay_csv.csv new file mode 100644 index 00000000..d48c3c40 --- /dev/null +++ b/test/tests/val-2c/gold/val-2c_delay_csv.csv @@ -0,0 +1,203 @@ 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z-J|Cf%d^x8`dr*{x`E)?d-r!mU^Dh*ue5YbvAL850en^sQi~ovHE56u8AVX*-OqZE zV=?a3JyZtyPjKw2mwOF`d7dAaGTRD8-6a<|I<`P@9lZ@fSF54;X}!Xa?!r*iH|-{U z?F%Sa8F21UxFclmIeY!;_z#NfwMsKPAFnu!S*7W9oRSC}9-|u-+M!Est z=$;%(Kw+Lo478Uvll#t%q^q$p|E3WQD9#*=xlN-;uFoa7wOi8DI`I^YdaItKJ{eBd zk%r~4hD~-QhW_zCJtvLeusw)=p3S zz6`Ok1UI>+gd(0vIR(Ym2qg4PB{4B^9TF=_Z>@FEM>3nZoK-h0BYF1C#fP?DqjUmE zRBLXC3LAY|p-_?RqZJAQw;Z6ku`nQLNf&6YTg?4={s7QuopdX=asnD2OPd-*V}bfi z<)zkI9-wX@@NSyN2<*D3)_tP10H8D;u;Rx94`>5t82@-|m3 znL}!6>zOS(pFu{6Czh8hiT9U3gl}nZeu7EEIyOoLz;x_T^dgwhFzq%UaMO_%ZhGvVOF=kv&3Bf zOz_)V`HP8v(f?NFX#(j6p1RTyOg#U2*LY^CagzHko1{~6G@LVH5)`ZSi@p95NUqO4 oxb;J+b6e6djB0t Date: Wed, 23 Oct 2024 14:21:10 -0600 Subject: [PATCH 09/20] Add documentation for case val-2c --- .../ver-1jb_new.md | 132 ++++++++++++++++++ 1 file changed, 132 insertions(+) create mode 100644 doc/content/verification_and_validation/ver-1jb_new.md diff --git a/doc/content/verification_and_validation/ver-1jb_new.md b/doc/content/verification_and_validation/ver-1jb_new.md new file mode 100644 index 00000000..406ce02c --- /dev/null +++ b/doc/content/verification_and_validation/ver-1jb_new.md @@ -0,0 +1,132 @@ +# ver-1jb + +Two problems ([ver-1ja](ver-1ja.md) and ver-1jb) demonstrate tritium decay, though any other isotope could have been chosen. +The first ([ver-1ja](ver-1ja.md)) models simple decay of mobile species in a slab. +The second (ver-1jb) models decay of trapped atoms in a similar slab but with a distributed trap concentration. +This page presents ver-1jb. + +# Radioactive Decay of Tritium in a Distributed Trap + +## General Case Description + +This verification case is an extension of[ver-1ja](ver-1ja.md), which tests the first order radioactive decay capabilities of TMAP8. +In ver-1jb, however, tritium decay is coupled with trapping, which was verified in several verification cases, +including [ver-1d](ver-1d.md). +As [ver-1ja](ver-1ja.md), ver-1jb is based on the case published in the TMAP7 V&V suite [!citep](ambrosek2008verification). +The model assumes pre-charging of an $l=1.5$ m long slab with tritium. +As opposed to [ver-1ja](ver-1ja.md), however, traps at $C_{trap} = 0.1$\% atom fraction +and $E=4.2$ eV trap energy are distributed in a normal distribution centered at the mid-plane of the slab and standard deviation of $l/4$. +The traps are initially filled to 50\% of trap concentration and the initial mobile atom concentration is set to $C_T^0 = 1$ atom/m$^3$. + + +The evolution of the mobile tritium, trapped tritium, and helium concentration, i.e., $C_M$, $C_T$, and C_{He}, respectively, +is governed by + +\begin{equation} + \label{eqn:diffusion_mobile} + \frac{dC_M}{dt} = - \nabla D \nabla C_M - \text{trap\_per\_free} \cdot \left(\frac{dC_T}{dt} - k C_T \right) - k C_M, +\end{equation} +\begin{equation} + \label{eqn:trapped_rate} + \frac{dC_T}{dt} = \alpha_t \frac {C_T^{empty} C_M } {(N \cdot \text{trap\_per\_free})} - \alpha_r C_T - k C_T, +\end{equation} +\begin{equation} + \frac{d C_{He}}{dt} = k (C_M + C_T) , +\end{equation} +where $t$ is the time in s, concentrations are in atoms/m$^3$, and $k= 0.693/t_{1/2}$ is the decay rate constant in 1/s. + + +The material properties are set to: + +WARNING: +$ (1) Diffusivity for t +y=1.58e-4*exp(-308000.0/(8.314*temp)),end +$ (2) Trap release frequency +y=1.0e13*exp(-4.2/8.124e-5/temp),end +$ (3) Trapping frequency for t +y=2.096e15*exp(-308000.0/(8.314*temp)),end +temperature: +tempd=17*273.0 + + + + + + + + + + + + +###### TBW +The tritium (T) is uniformly distributed over the thickness of the slab with an initial concentration of $C_T^0 = 1.5 \times 10^{5}$ atoms/m$^3$. +The tritium decays to $^3$He with a half-life of $t_{1/2} = 12.3232$ years. +The concentrations of the two species are calculated. + +The evolution of the tritium and helium concentration, $C_T$ and C_{He}, respectively, +are governed by + +\begin{equation} + \label{eqn:diffusion_mobile} + \frac{dC_M}{dt} = - \nabla D \nabla C_M - \text{trap\_per\_free} \cdot \left(\frac{dC_T}{dt} - k C_T \right) - k C_M, +\end{equation} +\begin{equation} + \label{eqn:trapped_rate} + \frac{dC_T}{dt} = \alpha_t \frac {C_T^{empty} C_M } {(N \cdot \text{trap\_per\_free})} - \alpha_r C_T - k C_T, +\end{equation} +\begin{equation} + \frac{d C_{He}}{dt} = k (C_M + C_T) , +\end{equation} +where $t$ is the time in s, concentrations are in atoms/m$^3$, and $k= 0.693/t_{1/2}$ is the decay rate constant in 1/s. + +!alert warning title=TMAP8 uses different model parameters than TMAP7 +The initial tritium concentration in TMAP7 was defined as $C_T^0 = 1.5$ atoms/m$^3$. To use a more realistic values, TMAP8 uses $C_T^0 = 1.5 \times 10^{5}$ atoms/m$^3$. +Moreover, $k$ is defined as $k= 0.693/t_{1/2}=1.78199 \times 10^{-9} $ 1/s instead of $1.78241 \times 10^{-9} $ 1/s to be fully consistent with the half-life value (assuming 365.25 days in a year). + +## Analytical Solution + +###### TBW +The concentration of T in atoms/m$^3$, $C_T$, at any given time is given by + +\begin{equation} + C_T = C_T^0 \exp(-kt), +\end{equation} + +where $T$ is the time in seconds, $C_T^0 = 1.5 \times 10^{5}$ atoms/m$^3$ is the initial concentration of tritium, and . +Applying a mass balance over the system, the concentration of helium in atoms/m$^3$, $C_{He}$, is given by +\begin{equation} + C_{He} = C_T^0 \left[1- \exp(-kt) \right]. +\end{equation} + + + +### Results + +[ver-1jb_results_1] shows the TMAP8 predictions and how they compare to the analytical solution +for the decay of tritium and associated growth of $^3$He in a distributed trap. +TMAP8 matches the analytical solution and can also provide the details of trapped and mobile tritium concentration + +!media figures/ver-1jb_comparison_analytical_time_evolution.png + style=width:50%;margin-bottom:2%;margin-left:auto;margin-right:auto + id=ver-1jb_results_1 + caption= Comparison of TMAP8 predictions against the analytical solution for the decay of tritium and associated growth of $^3$He in a distributed trap. + +[ver-1jb_results_2] shows the depth profile of the initial trapped atoms of tritium, the final trapped atoms of +tritium after 45 years, and the distribution of $^3$He at the end of that time across the distributed trap as predicted by TMAP8. + +Note that because of $^3$He is given a null diffusivity in this verification problem, the shape of the $^3$He does not broaden. +This could be easily implemented with existing TMAP8 diffusive capabilities, as was shown in many other TMAP8 cases, +including [ver-1d](ver-1d.md). + +!media figures/ver-1jb_comparison_analytical_x_profile.png + style=width:50%;margin-bottom:2%;margin-left:auto;margin-right:auto + id=ver-1jb_results_2 + caption= Concentration profiles of initially trapped tritium that decayed to $^3$He over 45 years. + + +### Input file + +The input file for this case can be found at [/ver-1jb.i]. + +!bibtex bibliography From b2cf7ba7c9cbe7a9a64e9391fc67643d6bb9e842 Mon Sep 17 00:00:00 2001 From: Pierre-Clement Simon Date: Wed, 23 Oct 2024 14:29:39 -0600 Subject: [PATCH 10/20] Add reference and update figure name --- doc/content/bib/tmap8.bib | 10 ++++++++++ test/tests/val-2c/comparison_val-2c.py | 2 +- 2 files changed, 11 insertions(+), 1 deletion(-) diff --git a/doc/content/bib/tmap8.bib b/doc/content/bib/tmap8.bib index f73fb871..44e4ae42 100644 --- a/doc/content/bib/tmap8.bib +++ b/doc/content/bib/tmap8.bib @@ -186,3 +186,13 @@ @book{Incropera2002 title = {Fundamentals of Heat and Mass Transfer}, year = {2002}, } + +@inproceedings{Holland1986, + author = {D F Holland and R A Jalbert}, + city = {Austin, TX}, + journal = {Eleventh Symposium on Fusion Engineering}, + month = {11}, + publisher = {IEEE Cat. No. CH2251-7, Vol 1. pp. 638-643}, + title = {A model for tritium concentration following tritium release into a test cell and subsequent operation of an atmospheric cleanup system}, + year = {1986}, +} diff --git a/test/tests/val-2c/comparison_val-2c.py b/test/tests/val-2c/comparison_val-2c.py index 4f61a7d2..726af56b 100644 --- a/test/tests/val-2c/comparison_val-2c.py +++ b/test/tests/val-2c/comparison_val-2c.py @@ -170,7 +170,7 @@ def molecules_microns3_to_Ci_m3(x): ax.text(7.5,1.2e-5, 'RMSPE (delay) = %.2f '%RMSPE+'%',fontweight='bold') # save figure -plt.savefig('val-2c_comparison_TMAP8_Exp_Ci.png', bbox_inches='tight', dpi=300); +plt.savefig('val-2c_comparison_TMAP8_Exp_HTO_Ci.png', bbox_inches='tight', dpi=300); plt.close(fig) fig = plt.figure(figsize=[6.5,5.5]) From cdd5c5fbf5a08754f9882bc26bd1fd3056d81cb6 Mon Sep 17 00:00:00 2001 From: Pierre-Clement Simon Date: Wed, 23 Oct 2024 14:35:34 -0600 Subject: [PATCH 11/20] Clean up: - add #12 as issue number - increase figure resolution --- .../ver-1jb_new.md | 132 ------------------ test/tests/val-2b/comparison_val-2b.py | 2 +- test/tests/val-2c/tests | 2 +- test/tests/ver-1b/comparison_ver-1b.py | 6 +- test/tests/ver-1dd/comparison_ver-1dd.py | 2 +- test/tests/ver-1fa/comparison_ver-1fa.py | 2 +- test/tests/ver-1fb/comparison_ver-1fb.py | 2 +- test/tests/ver-1fc/comparison_ver-1fc.py | 6 +- test/tests/ver-1fd/comparison_ver-1fd.py | 2 +- test/tests/ver-1gc/comparison_ver-1gc.py | 2 +- test/tests/ver-1ka/comparison_ver-1ka.py | 2 +- 11 files changed, 14 insertions(+), 146 deletions(-) delete mode 100644 doc/content/verification_and_validation/ver-1jb_new.md diff --git a/doc/content/verification_and_validation/ver-1jb_new.md b/doc/content/verification_and_validation/ver-1jb_new.md deleted file mode 100644 index 406ce02c..00000000 --- a/doc/content/verification_and_validation/ver-1jb_new.md +++ /dev/null @@ -1,132 +0,0 @@ -# ver-1jb - -Two problems ([ver-1ja](ver-1ja.md) and ver-1jb) demonstrate tritium decay, though any other isotope could have been chosen. -The first ([ver-1ja](ver-1ja.md)) models simple decay of mobile species in a slab. -The second (ver-1jb) models decay of trapped atoms in a similar slab but with a distributed trap concentration. -This page presents ver-1jb. - -# Radioactive Decay of Tritium in a Distributed Trap - -## General Case Description - -This verification case is an extension of[ver-1ja](ver-1ja.md), which tests the first order radioactive decay capabilities of TMAP8. -In ver-1jb, however, tritium decay is coupled with trapping, which was verified in several verification cases, -including [ver-1d](ver-1d.md). -As [ver-1ja](ver-1ja.md), ver-1jb is based on the case published in the TMAP7 V&V suite [!citep](ambrosek2008verification). -The model assumes pre-charging of an $l=1.5$ m long slab with tritium. -As opposed to [ver-1ja](ver-1ja.md), however, traps at $C_{trap} = 0.1$\% atom fraction -and $E=4.2$ eV trap energy are distributed in a normal distribution centered at the mid-plane of the slab and standard deviation of $l/4$. -The traps are initially filled to 50\% of trap concentration and the initial mobile atom concentration is set to $C_T^0 = 1$ atom/m$^3$. - - -The evolution of the mobile tritium, trapped tritium, and helium concentration, i.e., $C_M$, $C_T$, and C_{He}, respectively, -is governed by - -\begin{equation} - \label{eqn:diffusion_mobile} - \frac{dC_M}{dt} = - \nabla D \nabla C_M - \text{trap\_per\_free} \cdot \left(\frac{dC_T}{dt} - k C_T \right) - k C_M, -\end{equation} -\begin{equation} - \label{eqn:trapped_rate} - \frac{dC_T}{dt} = \alpha_t \frac {C_T^{empty} C_M } {(N \cdot \text{trap\_per\_free})} - \alpha_r C_T - k C_T, -\end{equation} -\begin{equation} - \frac{d C_{He}}{dt} = k (C_M + C_T) , -\end{equation} -where $t$ is the time in s, concentrations are in atoms/m$^3$, and $k= 0.693/t_{1/2}$ is the decay rate constant in 1/s. - - -The material properties are set to: - -WARNING: -$ (1) Diffusivity for t -y=1.58e-4*exp(-308000.0/(8.314*temp)),end -$ (2) Trap release frequency -y=1.0e13*exp(-4.2/8.124e-5/temp),end -$ (3) Trapping frequency for t -y=2.096e15*exp(-308000.0/(8.314*temp)),end -temperature: -tempd=17*273.0 - - - - - - - - - - - - -###### TBW -The tritium (T) is uniformly distributed over the thickness of the slab with an initial concentration of $C_T^0 = 1.5 \times 10^{5}$ atoms/m$^3$. -The tritium decays to $^3$He with a half-life of $t_{1/2} = 12.3232$ years. -The concentrations of the two species are calculated. - -The evolution of the tritium and helium concentration, $C_T$ and C_{He}, respectively, -are governed by - -\begin{equation} - \label{eqn:diffusion_mobile} - \frac{dC_M}{dt} = - \nabla D \nabla C_M - \text{trap\_per\_free} \cdot \left(\frac{dC_T}{dt} - k C_T \right) - k C_M, -\end{equation} -\begin{equation} - \label{eqn:trapped_rate} - \frac{dC_T}{dt} = \alpha_t \frac {C_T^{empty} C_M } {(N \cdot \text{trap\_per\_free})} - \alpha_r C_T - k C_T, -\end{equation} -\begin{equation} - \frac{d C_{He}}{dt} = k (C_M + C_T) , -\end{equation} -where $t$ is the time in s, concentrations are in atoms/m$^3$, and $k= 0.693/t_{1/2}$ is the decay rate constant in 1/s. - -!alert warning title=TMAP8 uses different model parameters than TMAP7 -The initial tritium concentration in TMAP7 was defined as $C_T^0 = 1.5$ atoms/m$^3$. To use a more realistic values, TMAP8 uses $C_T^0 = 1.5 \times 10^{5}$ atoms/m$^3$. -Moreover, $k$ is defined as $k= 0.693/t_{1/2}=1.78199 \times 10^{-9} $ 1/s instead of $1.78241 \times 10^{-9} $ 1/s to be fully consistent with the half-life value (assuming 365.25 days in a year). - -## Analytical Solution - -###### TBW -The concentration of T in atoms/m$^3$, $C_T$, at any given time is given by - -\begin{equation} - C_T = C_T^0 \exp(-kt), -\end{equation} - -where $T$ is the time in seconds, $C_T^0 = 1.5 \times 10^{5}$ atoms/m$^3$ is the initial concentration of tritium, and . -Applying a mass balance over the system, the concentration of helium in atoms/m$^3$, $C_{He}$, is given by -\begin{equation} - C_{He} = C_T^0 \left[1- \exp(-kt) \right]. -\end{equation} - - - -### Results - -[ver-1jb_results_1] shows the TMAP8 predictions and how they compare to the analytical solution -for the decay of tritium and associated growth of $^3$He in a distributed trap. -TMAP8 matches the analytical solution and can also provide the details of trapped and mobile tritium concentration - -!media figures/ver-1jb_comparison_analytical_time_evolution.png - style=width:50%;margin-bottom:2%;margin-left:auto;margin-right:auto - id=ver-1jb_results_1 - caption= Comparison of TMAP8 predictions against the analytical solution for the decay of tritium and associated growth of $^3$He in a distributed trap. - -[ver-1jb_results_2] shows the depth profile of the initial trapped atoms of tritium, the final trapped atoms of -tritium after 45 years, and the distribution of $^3$He at the end of that time across the distributed trap as predicted by TMAP8. - -Note that because of $^3$He is given a null diffusivity in this verification problem, the shape of the $^3$He does not broaden. -This could be easily implemented with existing TMAP8 diffusive capabilities, as was shown in many other TMAP8 cases, -including [ver-1d](ver-1d.md). - -!media figures/ver-1jb_comparison_analytical_x_profile.png - style=width:50%;margin-bottom:2%;margin-left:auto;margin-right:auto - id=ver-1jb_results_2 - caption= Concentration profiles of initially trapped tritium that decayed to $^3$He over 45 years. - - -### Input file - -The input file for this case can be found at [/ver-1jb.i]. - -!bibtex bibliography diff --git a/test/tests/val-2b/comparison_val-2b.py b/test/tests/val-2b/comparison_val-2b.py index 1bd64edb..436e11b1 100644 --- a/test/tests/val-2b/comparison_val-2b.py +++ b/test/tests/val-2b/comparison_val-2b.py @@ -73,5 +73,5 @@ def numerical_solution_on_experiment_input(experiment_input, tmap_input, tmap_ou RMSPE = RMSE*100/np.mean(expt_flux) ax.text(870,3e16, 'RMSPE = %.2f '%RMSPE+'%',fontweight='bold') ax.minorticks_on() -plt.savefig('val-2b_comparison.png', bbox_inches='tight') +plt.savefig('val-2b_comparison.png', bbox_inches='tight', dpi=300) plt.close(fig) diff --git a/test/tests/val-2c/tests b/test/tests/val-2c/tests index 6fea12cd..b25befc8 100644 --- a/test/tests/val-2c/tests +++ b/test/tests/val-2c/tests @@ -1,6 +1,6 @@ [Tests] design = 'val-2c.md' - issues = '#98' + issues = '#12 #98' [val-2c_immediate_injection_csv] type = CSVDiff input = val-2c_immediate_injection.i diff --git a/test/tests/ver-1b/comparison_ver-1b.py b/test/tests/ver-1b/comparison_ver-1b.py index 224b870b..0a297460 100644 --- a/test/tests/ver-1b/comparison_ver-1b.py +++ b/test/tests/ver-1b/comparison_ver-1b.py @@ -44,7 +44,7 @@ RMSPE = RMSE*100/np.mean(analytical_conc[idx:]) ax.text(5,0.9, 'RMSPE = %.2f '%RMSPE+'%',fontweight='bold') ax.minorticks_on() -plt.savefig('ver-1b_comparison_time.png', bbox_inches='tight') +plt.savefig('ver-1b_comparison_time.png', bbox_inches='tight', dpi=300) plt.close(fig) @@ -82,7 +82,7 @@ RMSPE = RMSE*100/np.mean(analytical_conc[idx:]) ax.text(10,0.4, 'RMSPE = %.2f '%RMSPE+'%',fontweight='bold') ax.minorticks_on() -plt.savefig('ver-1b_comparison_dist.png', bbox_inches='tight') +plt.savefig('ver-1b_comparison_dist.png', bbox_inches='tight', dpi=300) plt.close(fig) #================== Comparison of flux as a function of time =================== @@ -119,5 +119,5 @@ RMSPE = RMSE*100/np.mean(analytical_flux[idx:]) ax.text(10,0.25, 'RMSPE = %.2f '%RMSPE+'%',fontweight='bold') ax.minorticks_on() -plt.savefig('ver-1b_comparison_flux.png', bbox_inches='tight') +plt.savefig('ver-1b_comparison_flux.png', bbox_inches='tight', dpi=300) plt.close(fig) diff --git a/test/tests/ver-1dd/comparison_ver-1dd.py b/test/tests/ver-1dd/comparison_ver-1dd.py index c7689e54..d79534eb 100644 --- a/test/tests/ver-1dd/comparison_ver-1dd.py +++ b/test/tests/ver-1dd/comparison_ver-1dd.py @@ -67,5 +67,5 @@ def summation_term(num_terms, time): ax.text(0.15,0.05e18, 'Numerical breakthrough time = %.2f '%tmap_intercept + 's',fontweight='bold') ax.text(0.153,0.18e18, 'Analytical breakthrough time = %.2f '%tau_be + 's',fontweight='bold') ax.minorticks_on() -plt.savefig('ver-1dd_comparison_diffusion.png', bbox_inches='tight') +plt.savefig('ver-1dd_comparison_diffusion.png', bbox_inches='tight', dpi=300) plt.close(fig) diff --git a/test/tests/ver-1fa/comparison_ver-1fa.py b/test/tests/ver-1fa/comparison_ver-1fa.py index 7e1880eb..0efd2740 100644 --- a/test/tests/ver-1fa/comparison_ver-1fa.py +++ b/test/tests/ver-1fa/comparison_ver-1fa.py @@ -40,5 +40,5 @@ RMSPE = RMSE*100/np.mean(analytical_temp) ax.text(0.5,1000, 'RMSPE = %.2f '%RMSPE+'%',fontweight='bold') ax.minorticks_on() -plt.savefig('ver-1fa_comparison_temperature.png', bbox_inches='tight'); +plt.savefig('ver-1fa_comparison_temperature.png', bbox_inches='tight', dpi=300); plt.close(fig) diff --git a/test/tests/ver-1fb/comparison_ver-1fb.py b/test/tests/ver-1fb/comparison_ver-1fb.py index ea543e4b..1c2f46bc 100644 --- a/test/tests/ver-1fb/comparison_ver-1fb.py +++ b/test/tests/ver-1fb/comparison_ver-1fb.py @@ -97,5 +97,5 @@ def summation_terms(n, x, t, alph): RMSPE = RMSE*100/np.mean(analytical_temp[3]) ax.text(2.75,340, 'RMSPE = %.2f '%RMSPE+'%',fontweight='bold',c='c') ax.minorticks_on() -plt.savefig('ver-1fb_comparison_temperature.png', bbox_inches='tight') +plt.savefig('ver-1fb_comparison_temperature.png', bbox_inches='tight', dpi=300) plt.close(fig) diff --git a/test/tests/ver-1fc/comparison_ver-1fc.py b/test/tests/ver-1fc/comparison_ver-1fc.py index 5fe8cb92..373ae31e 100644 --- a/test/tests/ver-1fc/comparison_ver-1fc.py +++ b/test/tests/ver-1fc/comparison_ver-1fc.py @@ -110,7 +110,7 @@ def get_analytical_solution_steady_state(x): RMSE = np.linalg.norm(tmap8_sol_steady_state_temperature-analytical_sol_steady_state_x) err_percent = RMSE*100/np.mean(analytical_sol_steady_state_x) ax.text(0.55, 400, 'RMSPE = %.2f '%err_percent+'% \n',fontweight='bold') -plt.savefig('ver-1fc_comparison_temperature_steady_state.png', bbox_inches='tight'); +plt.savefig('ver-1fc_comparison_temperature_steady_state.png', bbox_inches='tight', dpi=300); plt.close(fig) #=============================================================================== @@ -130,7 +130,7 @@ def get_analytical_solution_steady_state(x): ax.set_ylim(bottom=0) plt.grid(which='major', color='0.65', linestyle='--', alpha=0.3) ax.minorticks_on() -plt.savefig('ver-1fc_comparison_temperature_transient_t150.png', bbox_inches='tight'); +plt.savefig('ver-1fc_comparison_temperature_transient_t150.png', bbox_inches='tight', dpi=300); plt.close(fig) #=============================================================================== @@ -150,6 +150,6 @@ def get_analytical_solution_steady_state(x): ax.set_ylim(bottom=0) plt.grid(which='major', color='0.65', linestyle='--', alpha=0.3) ax.minorticks_on() -plt.savefig('ver-1fc_comparison_temperature_transient_x0.09.png', bbox_inches='tight'); +plt.savefig('ver-1fc_comparison_temperature_transient_x0.09.png', bbox_inches='tight', dpi=300); plt.close(fig) diff --git a/test/tests/ver-1fd/comparison_ver-1fd.py b/test/tests/ver-1fd/comparison_ver-1fd.py index 024bfccb..f098af5e 100644 --- a/test/tests/ver-1fd/comparison_ver-1fd.py +++ b/test/tests/ver-1fd/comparison_ver-1fd.py @@ -65,5 +65,5 @@ def get_analytical_solution(x,t_vect): RMSE = np.linalg.norm(tmap8_sol_temperature-analytical_sol_temperature) err_percent = RMSE*100/np.mean(analytical_sol_temperature) ax.text(900, 151, 'RMSPE = %.2f '%err_percent+'%',fontweight='bold') -plt.savefig('ver-1fd_comparison_convective_heating.png', bbox_inches='tight'); +plt.savefig('ver-1fd_comparison_convective_heating.png', bbox_inches='tight', dpi=300); plt.close(fig) diff --git a/test/tests/ver-1gc/comparison_ver-1gc.py b/test/tests/ver-1gc/comparison_ver-1gc.py index db83ee88..37056536 100644 --- a/test/tests/ver-1gc/comparison_ver-1gc.py +++ b/test/tests/ver-1gc/comparison_ver-1gc.py @@ -79,6 +79,6 @@ def get_analytical_solution(t_vect): RMSE_C = np.linalg.norm(tmap8_sol_concentration_C-concentration_C) err_percent_C = RMSE_C*100/np.mean(concentration_C) ax.text(1010, 2.05e14, '(C) RMSPE = %.2f '%err_percent_C+'%',fontweight='bold',color = 'tab:green') -plt.savefig('ver-1gc_comparison_diff_conc.png', bbox_inches='tight'); +plt.savefig('ver-1gc_comparison_diff_conc.png', bbox_inches='tight', dpi=300); plt.close(fig) diff --git a/test/tests/ver-1ka/comparison_ver-1ka.py b/test/tests/ver-1ka/comparison_ver-1ka.py index 0e8b1123..2fed7852 100644 --- a/test/tests/ver-1ka/comparison_ver-1ka.py +++ b/test/tests/ver-1ka/comparison_ver-1ka.py @@ -61,4 +61,4 @@ plt.grid(which='major', color='0.65', linestyle='--', alpha=0.3) # Save the plot as a PNG file -plt.savefig('ver-1ka_comparison_time.png', bbox_inches='tight') +plt.savefig('ver-1ka_comparison_time.png', bbox_inches='tight', dpi=300) From 036c3f5903b4ba79321025ca86458ee0a22df669 Mon Sep 17 00:00:00 2001 From: Pierre-Clement Simon Date: Wed, 23 Oct 2024 15:14:29 -0600 Subject: [PATCH 12/20] Add documentation and python script alias --- .../figures/comparison_val-2c.py | 1 + .../verification_and_validation/val-2c.md | 148 ++++++++++++++++++ 2 files changed, 149 insertions(+) create mode 120000 doc/content/verification_and_validation/figures/comparison_val-2c.py create mode 100644 doc/content/verification_and_validation/val-2c.md diff --git a/doc/content/verification_and_validation/figures/comparison_val-2c.py b/doc/content/verification_and_validation/figures/comparison_val-2c.py new file mode 120000 index 00000000..e826f41f --- /dev/null +++ b/doc/content/verification_and_validation/figures/comparison_val-2c.py @@ -0,0 +1 @@ +../../../../test/tests/val-2c/comparison_val-2c.py \ No newline at end of file diff --git a/doc/content/verification_and_validation/val-2c.md b/doc/content/verification_and_validation/val-2c.md new file mode 100644 index 00000000..a1a2cc5b --- /dev/null +++ b/doc/content/verification_and_validation/val-2c.md @@ -0,0 +1,148 @@ +# val-2c + +# Test Cell Release Experiment + +## Case Description + +This validation problem is taken from [!cite](Holland1986) and was part of the validation suite of TMAP4 [!cite](longhurst1992verification) and TMAP7 [!cite](ambrosek2008verification). +Whenever tritium is released into a fusion reactor test cell, it is crucial to clean it up to prevent exposure. +This case models an experiment conducted at Los Alamos National Laboratory at the tritium systems test assembly (TSTA) to study the behavior of tritium once released in a test cell and the efficacy of the emergency tritium cleanup system (ETCS). + +The experimental set up, described in greater details in [!cite](Holland1986), can be summarized as such: +the surface of an enclosure of volume $V$ was covered with an aluminum foil and then covered in paint with an average thickness $l$. +A given amount T$_2^0$ of tritium T$_2$ is injected in the enclosure, which initially contained ambient air. +This represents the tritium release. +A flow rate $f$ through the enclosure represents the air replacement time expected for large test cells. +The purge gas is ambient air with 20% relative humidity. +A fraction of that amount is diverted through the measurement system to determine the concentrations of the enclosure. + +Several phenomena are taking place and need to be captured in the model. +First, The following chemical reactions occur inside the enclosure: +\begin{equation} \label{eq:chemical_reaction_T2} +\text{T}_2 + \text{H}_2\text{O} \longleftrightarrow{} \text{HTO} + \text{HT} +\end{equation} +\begin{equation} \label{eq:chemical_reaction_HT} +\text{HT} + \text{H}_2\text{O} \longleftrightarrow{} \text{HTO} + \text{H}_2 +\end{equation} +mostly as a consequence of the tritium reactivity. The reaction rates of these reactions are $K_1$ and $K_2$, respectively, where +\begin{equation} \label{eq:chemical_reaction_K_1} +K_1 = 2 K^0 c_{\text{T}_2} \left( 2 c_{\text{T}_2} + c_{\text{HT}} + c_{\text{HTO}} \right) +\end{equation} +and +\begin{equation} \label{eq:chemical_reaction_K_2} +K_2 = K^0 c_{\text{HT}} \left( 2 c_{\text{T}_2} + c_{\text{HT}} + c_{\text{HTO}} \right) +\end{equation} +where $c_i$ represents the concentration of species $i$, and $K^0$ is a constant. + +Second, the different species will permeate in the paint. +The elemental tritium species, T$_2$ and HT, have a given solubility $K_S^e$ and diffusivity $D^e$, while the tritiated water HTO and water H$_2$O have a solubility $K_S^w$ and diffusivity $D^w$. +It is expected that species will initially permeate into the paint and later get released as the purge gas cleans up the enclosure air. + +The objective of this case is to determine the time evolution of T$_2$ and HTO concentrations in the enclosure and match the experimental data published in [!cite](Holland1986) and reproduced in [val-2c_comparison_T2] and [val-2c_comparison_HTO]. + +## Model Description + +To model the case described above, TMAP8 simulates a one-dimensional domain with one block to represent the air in the enclosure, and another block to represent the paint. +In each block, it tracks the local concentration of T$_2$, HT, HTO, and H$_2$O. +Note that this case can easily be extended to a two- or three-dimensional case. + +In the enclosure, to capture the purge gas and the chemical reactions, the concentrations evolve as +\begin{equation} \label{eq:enclosure:T2} +\frac{d c_{\text{T}_2}}{dt} = - K_1 - \frac{f}{V}c_{\text{T}_2}, +\end{equation} +\begin{equation} \label{eq:enclosure:HT} +\frac{d c_{\text{HT}}}{dt} = - K_2 - \frac{f}{V}c_{\text{HT}}, +\end{equation} +\begin{equation} \label{eq:enclosure:HTO} +\frac{d c_{\text{HTO}}}{dt} = K_1 + K_2 - \frac{f}{V}c_{\text{HTO}}, +\end{equation} +and +\begin{equation} \label{eq:enclosure:H2O} +\frac{d c_{\text{H}_2\text{O}}}{dt} = - K_1 - K_1 + \frac{f}{V} \left(c_{\text{H}_2\text{O}}^0 - c_{\text{H}_2\text{O}} \right), +\end{equation} +where $c_{\text{H}_2\text{O}}^0$ is the concentration of H$_2$O in the incoming purge gas. + +In the paint, TMAP8 captures species diffusion through +\begin{equation} \label{eq:paint:T2} +\frac{d c_{\text{T}_2}}{dt} = - \nabla D^e \nabla c_{\text{T}_2}, +\end{equation} +\begin{equation} \label{eq:paint:HT} +\frac{d c_{\text{HT}}}{dt} = - \nabla D^e \nabla c_{\text{HT}}, +\end{equation} +\begin{equation} \label{eq:paint:HTO} +\frac{d c_{\text{HTO}}}{dt} = - \nabla D^w \nabla c_{\text{HTO}}, +\end{equation} +and +\begin{equation} \label{eq:paint:H2O} +\frac{d c_{\text{H}_2\text{O}}}{dt} = - \nabla D^w \nabla c_{\text{H}_2\text{O}}. +\end{equation} + +At the interface between the enclosure air and the paint, sorption is captured in TMAP8 with Henry's law thanks to the [InterfaceSorption.md] object: +\begin{equation} \label{eq:sorption} +c_{i,enclosure} = K_S c_{i,paint} R T, +\end{equation} +where $c_{i,enclosure}$ and $c_{i,paint}$ are the concentrations of species $i$ in the enclosure and in the paint, respectively, and $K_S$ is the solubility (either $K_S^e$ or $K_S^w$). +The boundary conditions are set to no flux since no permeation happens at the interface between the paint and the aluminum foil and the only flux leaving the enclosure is already captured by the purge gas [!citep](Holland1986). + +One of the assumptions made in the original paper and TMAP4 V&V case is that the tritium is immediately added to the enclosure [!citep](Holland1986,longhurst1992verification). +However, this leads to an early HTO peak concentration, which does not exactly match the experimental data. +In [!cite](ambrosek2008verification), TMAP7 introduces a new enclosure to account for a slower injection of tritium. +Here, we model this case with two different approaches. +The first approach, like [!citep](Holland1986,longhurst1992verification), assumes that the entire tritium inventory is immediately injected in the enclosure at the beginning of the experience. +The second approach assumes that the tritium inventory is being injected into the enclosure at a linear rate during a period of time $t_injection$ until the entire tritium inventory is injected. +The results of these two approaches are presented and discussed below. + + +## Case and Model Parameters + +The case and model parameters used in both approaches in TMAP8 are listed in [val-2c_parameters]. Some of the parameters are directly leveraged from [!cite](Holland1986,longhurst1992verification,ambrosek2008verification), but others were adapted to better match the experimental data. + + +!table id=val-2c_parameters caption=Case and model parameters values used in both approaches in TMAP8 with $R$, the gas constant, and $N_A$, Avogadro's number, as defined in [PhysicalConstants](source/utils/PhysicalConstants.md). When values are the same for both approaches, they are noted as identical. Units are converted in the input file. +| Parameter | Immediate injection approach | Delayed injection approach | Unit | Reference | +| -------------------------- | ----------------------------------------------- | ----------------------------------------------- | ---------- | ---------------------------------- | +| $V$ | 0.96 | Identical | m$^3$ | [!cite](Holland1986) | +| $l$ | 0.16 (between 0.1 and 0.2) | Identical | mm | [!cite](Holland1986) | +| T$_2^0$ | 10 | Identical | Ci/m$^{3}$ | [!cite](Holland1986) | +| $c_{\text{H}_2\text{O}}^0$ | 714 | Identical | Pa | [!cite](longhurst1992verification) | +| $f$ | 0.54 | Identical | m$^3$/hr | [!cite](Holland1986) | +| $T$ | 303 | Identical | K | [!cite](Holland1986) | +| Total time | 180000 | Identical | s | [!cite](Holland1986) | +| $K^0$ | $1.5 \times 2.0 \times 10^{-10}$ | $2.8 \times 2.0 \times 10^{-10}$ | m$^3$/Ci/s | | +| $D^e$ | 4.0 $\times 10^{-12}$ | Identical | m$^2$/s | [!cite](Holland1986) | +| $D^w$ | 1.0 $\times 10^{-14}$ | Identical | m$^2$/s | [!cite](Holland1986) | +| $K_S^e$ | $5.0 \times 10^{-2} \times 4.0 \times 10^{-19}$ | $1.0 \times 10^{-3} \times 4.0 \times 10^{-19}$ | 1/m$^3$/Pa | | +| $K_S^w$ | $3.5 \times 10^{-4} \times 6.0 \times 10^{-24}$ | $3.0 \times 10^{-4} \times 6.0 \times 10^{-24}$ | 1/m$^3$/Pa | | +| $t_{injection}$ | N/A | 3 | hr | | + +## Results and discussion + +[val-2c_comparison_T2] and [val-2c_comparison_HTO] show the comparison of the TMAP8 calculations (both with immediately injected and delayed injected T$_2$) against the experimental data for T$_2$ and HTO concentration in the enclosure over time. +There is reasonable agreement between the TMAP8 predictions and the experimental data. +In the case of immediate T$_2$ injection, the root mean square percentage errors are equal to RMSPE = 58.98 % for T$_2$ and RMSPE = 139.10 % for HTO, respectively. +When accounting for a delay in T$_2$ injection, the TMAP8 predictions best match the experimental data, in particular the position of the peak HTO concentration. The RMSPE values decrease to RMSPE = 58.05 % for T$_2$ and RMSPE = 74.77 % for HTO, respectively. +Note that the model parameters listed in [val-2c_parameters] are somewhat different from [!cite](Holland1986,longhurst1992verification,ambrosek2008verification) to better match the experimental data. +In particular, [!cite](longhurst1992verification,ambrosek2008verification) did not validate the TMAP predictions against T$_2$ concentration, which we do here in [val-2c_comparison_T2]. +This affects some of the model parameters. + +The agreement between modeling predictions and experimental data could be further improved by adjusting the model parameters. +It is also possible to perform this optimization with [MOOSE's stochastic tools module](https://mooseframework.inl.gov/modules/stochastic_tools/index.html). + +!media comparison_val-2c.py + image_name=val-2c_comparison_TMAP8_Exp_T2_Ci.png + style=width:50%;margin-bottom:2%;margin-left:auto;margin-right:auto + id=val-2c_comparison_T2 + caption=Comparison of TMAP8 calculations against the experimental data for T$_2$ concentration in the enclosure over time. TMAP8 matches the experimental data well, with an improvement when T$_2$ is injected over a given period rather than immediately. + +!media comparison_val-2c.py + image_name=val-2c_comparison_TMAP8_Exp_HTO_Ci.png + style=width:50%;margin-bottom:2%;margin-left:auto;margin-right:auto + id=val-2c_comparison_HTO + caption=Comparison of TMAP8 calculations against the experimental data for HTO concentration in the enclosure over time. TMAP8 matches the experimental data well, with an improvement when T$_2$ is injected over a given period rather than immediately. + +## Input files + +!style halign=left +The input files for this case can be found at [/val-2c_immediate_injection.i] and [/val-2c_delay.i]. Note that both input files utilize the base file [/val-2c_base.i] with the line `!include val-2c_base.i`. The base input file [/val-2c_base.i] contains all the features common to both cases, and [/val-2c_immediate_injection.i] and [/val-2c_delay.i] focus on what is specific to each case. This approach reduces duplication. Note that [/val-2c_immediate_injection.i] and [/val-2c_delay.i] and also used as test in TMAP8 at [/val-2c/tests]. + +!bibtex bibliography From 333927a284d9f41950aa385237fe7f9aebdb9b0e Mon Sep 17 00:00:00 2001 From: Pierre-Clement Simon Date: Wed, 23 Oct 2024 15:54:59 -0600 Subject: [PATCH 13/20] Update reference and tighten tolerance --- doc/content/bib/tmap8.bib | 2 +- test/tests/val-2c/gold/val-2c_delay_csv.csv | 398 +++++++++--------- test/tests/val-2c/gold/val-2c_delay_out.e | Bin 608728 -> 608728 bytes .../gold/val-2c_immediate_injection_csv.csv | 398 +++++++++--------- .../gold/val-2c_immediate_injection_out.e | Bin 604752 -> 604856 bytes test/tests/val-2c/val-2c_base.i | 2 + 6 files changed, 401 insertions(+), 399 deletions(-) diff --git a/doc/content/bib/tmap8.bib b/doc/content/bib/tmap8.bib index 44e4ae42..ec7a5429 100644 --- a/doc/content/bib/tmap8.bib +++ b/doc/content/bib/tmap8.bib @@ -190,7 +190,7 @@ @book{Incropera2002 @inproceedings{Holland1986, author = {D F Holland and R A Jalbert}, city = {Austin, TX}, - journal = {Eleventh Symposium on Fusion Engineering}, + booktitle = {Eleventh Symposium on Fusion Engineering}, month = {11}, publisher = {IEEE Cat. No. CH2251-7, Vol 1. pp. 638-643}, title = {A model for tritium concentration following tritium release into a test cell and subsequent operation of an atmospheric cleanup system}, diff --git a/test/tests/val-2c/gold/val-2c_delay_csv.csv b/test/tests/val-2c/gold/val-2c_delay_csv.csv index d48c3c40..fce68b9c 100644 --- a/test/tests/val-2c/gold/val-2c_delay_csv.csv +++ b/test/tests/val-2c/gold/val-2c_delay_csv.csv @@ -2,202 +2,202 @@ time,h2o_enclosure_edge_concentration,h2o_enclosure_inventory,h2o_paint_inventor 0,170675.93889282,4551358.3704753,0,0,0,0,0,0,0,0,0,0,0 60,168701.1567321,4498667.9751875,7879165.5865298,4.316254089674e-10,1.151001090562e-08,1.2705704230108e-17,4.3162529365356e-10,1.1510007828857e-08,5.2827839109169e-13,0.59516150945451,15.870972860892,0.00048319149537064,31.742912127795 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zfqX&Y*zBaIc>enOL#fqKE8QNWTE?g1P1z8I6a`-TQG1~qZGl5e`l2}R`89gtJ(Ai& z-*Mjgj@BQwFgsSrh&DAd7a5<1XwUe<49o2U=t!Uc!fP3GbnbTB0X<7mbba}HRMOKI z7)^|Ld)b|SjLEp|8aw$o#t|5m>dx$l@fF2Ucmh65g#FfuKIhMv)ZU3NH(xx&4fP#9 zn?T0)dxhVN>nW|BLZEw``v|fa|02HzSrKULB-6FDo7AUIJ-L z&97VH>Oh*Ir}y!E36Oe|YVPxqQIO(SF@H!X03=(Tcoo8V3nbAOuaJEg00~h$wzP#& zfVhqHfn^g9@LWSHj*LD4#5m@bkIZlOizPiI$vuB^o{Se6l#6f)a%IFBx*Y^BBWo8z zPeE;YxaCE1FH!#zq`oaN+kD;yGBS_TOucJ?Y(C0YTI*Wi?j7=~E~-zUz))l}f`5Z7 zg6`^adWmak`7GeV_hBd&S`+PZAO(t?QLi((dJ*#1y2UuYz6aT4+V(DFl8un`98SL> z6`_I{4L>D&lEaQOvYi8O8}`p^!C(FTnDpy^mh?xmVjLp|@|)@zk77Y`N-6TInxuK^ zB$%W-WzTY`5O$~9`kz_sCxvYZ$~LcCFfTU1u&J)m)XQ5*12IP8Sbf*t9^(76!Yk^W J7fjp#{{ZlSsnY-e diff --git a/test/tests/val-2c/tests b/test/tests/val-2c/tests index b25befc8..3ea74c8c 100644 --- a/test/tests/val-2c/tests +++ b/test/tests/val-2c/tests @@ -14,6 +14,7 @@ prereq = val-2c_immediate_injection_csv should_execute = false # this test relies on the output files from val-2c_csv, so it shouldn't be run twice exodiff = val-2c_immediate_injection_out.e + custom_cmp = 'val-2c_immediate_injection_exodus.exodiff' requirement = 'The system shall be able to model the Test Cell Release Experiment (val-2c) with immediate T2 injection and properly compute the exodus file.' recover = false [] @@ -22,6 +23,7 @@ input = val-2c_delay.i csvdiff = val-2c_delay_csv.csv requirement = 'The system shall be able to model the Test Cell Release Experiment (val-2c) with delayed T2 injection.' + abs_zero = 1e-8 recover = false [] [val-2c_delay_exodus] diff --git a/test/tests/val-2c/val-2c_base.i b/test/tests/val-2c/val-2c_base.i index cea21955..c7a59508 100644 --- a/test/tests/val-2c/val-2c_base.i +++ b/test/tests/val-2c/val-2c_base.i @@ -553,7 +553,9 @@ petsc_options_iname = '-pc_type -sub_pc_type -snes_type' petsc_options_value = 'asm lu vinewtonrsls' # This petsc option helps prevent negative concentrations with bounds' - nl_rel_tol = 2.e-10 + nl_rel_tol = 1.e-10 + automatic_scaling = true + compute_scaling_once = false end_time = ${time_end} dtmax = ${dtmax} diff --git a/test/tests/val-2c/val-2c_immediate_injection_exodus.exodiff b/test/tests/val-2c/val-2c_immediate_injection_exodus.exodiff new file mode 100644 index 00000000..9ccb5aea --- /dev/null +++ b/test/tests/val-2c/val-2c_immediate_injection_exodus.exodiff @@ -0,0 +1,60 @@ +# ***************************************************************** +# EXODIFF EXODIFF EXODIFF EXODIFF EXODIFF EXODIFF EXODIFF +# +# Version 2.46 (2011-07-11) +# Authors: Richard Drake, rrdrake@sandia.gov +# Greg Sjaardema, gdsjaar@sandia.gov +# 2012/02/21 12:01:29 MST +# +# EXODIFF EXODIFF EXODIFF EXODIFF EXODIFF EXODIFF EXODIFF +# ***************************************************************** + +# FILE 1: ~/projects/TMAP8/test/tests/val-2c/gold/val-2c_immediate_injection_out.e +# Title: polypole1_intergranular_coarsening_out.e +# Dim = 1, Blocks = 2, Nodes = 15, Elements = 14, Nodesets = 2, Sidesets = 2 +# Vars: Global = 13, Nodal = 8, Element = 0, Nodeset = 0, Sideset = 0, Times = 201 + + +# ============================================================== +# NOTE: All node and element ids are reported as global ids. + +# NOTES: - The min/max values are reporting the min/max in absolute value. +# - Time values (t) are 1-offset time step numbers. +# - Element block numbers are the block ids. +# - Node(n) and element(e) numbers are 1-offset. + +# COORDINATES absolute 1.e-6 + +# TIME STEPS relative 1.e-6 floor 0.0 + +GLOBAL VARIABLES relative 5.5.e-6 floor 1e-10 + h2o_enclosure_edge_concentration relative 5.5e-06 absolute 1e-10 + h2o_enclosure_inventory relative 5.5e-06 absolute 1e-10 + h2o_paint_inventory relative 5.5e-06 absolute 1e-10 + ht_enclosure_edge_concentration relative 5.5e-06 absolute 1e-10 + ht_enclosure_inventory relative 5.5e-06 absolute 1e-10 + ht_paint_inventory relative 5.5e-06 absolute 1e-10 + hto_enclosure_edge_concentration relative 5.5e-06 absolute 1e-10 + hto_enclosure_inventory relative 5.5e-06 absolute 1e-10 + hto_paint_inventory relative 5.5e-06 absolute 1e-10 + t2_enclosure_edge_concentration relative 5.5e-06 absolute 1e-10 + t2_enclosure_inventory relative 5.5e-06 absolute 1e-10 + t2_paint_inventory relative 5.5e-06 absolute 1e-10 + tritium_total_inventory relative 5.5e-06 absolute 1e-10 + +NODAL VARIABLES relative 5.5.e-6 floor 1e-10 + h2o_enclosure_concentration relative 5.5e-06 absolute 1e-10 + h2o_paint_concentration relative 5.5e-06 absolute 1e-10 + ht_enclosure_concentration relative 5.5e-06 absolute 1e-10 + ht_paint_concentration relative 5.5e-06 absolute 1e-10 + hto_enclosure_concentration relative 5.5e-06 absolute 1e-10 + hto_paint_concentration relative 1.0e-04 absolute 1e-7 + t2_enclosure_concentration relative 5.5e-06 absolute 1e-10 + t2_paint_concentration relative 5.5e-06 absolute 1e-10 + +# No ELEMENT VARIABLES + +# No NODESET VARIABLES + +# No SIDESET VARIABLES + From 8278b8d97f76e00ce94179884db80f3a25ebf3da Mon Sep 17 00:00:00 2001 From: Pierre-Clement Simon Date: Thu, 24 Oct 2024 15:18:09 -0600 Subject: [PATCH 15/20] Set up floor instead of absolute --- test/tests/val-2c/tests | 4 +- .../val-2c_immediate_injection_exodus.exodiff | 42 +++++++++---------- 2 files changed, 23 insertions(+), 23 deletions(-) diff --git a/test/tests/val-2c/tests b/test/tests/val-2c/tests index 3ea74c8c..1ea6f6f0 100644 --- a/test/tests/val-2c/tests +++ b/test/tests/val-2c/tests @@ -12,7 +12,7 @@ type = Exodiff input = val-2c_immediate_injection.i prereq = val-2c_immediate_injection_csv - should_execute = false # this test relies on the output files from val-2c_csv, so it shouldn't be run twice + should_execute = false # this test relies on the output files from val-2c_immediate_injection_csv, so it shouldn't be run twice exodiff = val-2c_immediate_injection_out.e custom_cmp = 'val-2c_immediate_injection_exodus.exodiff' requirement = 'The system shall be able to model the Test Cell Release Experiment (val-2c) with immediate T2 injection and properly compute the exodus file.' @@ -30,7 +30,7 @@ type = Exodiff input = val-2c_delay.i prereq = val-2c_delay_csv - should_execute = false # this test relies on the output files from val-2c_csv, so it shouldn't be run twice + should_execute = false # this test relies on the output files from val-2c_delay_csv, so it shouldn't be run twice exodiff = val-2c_delay_out.e requirement = 'The system shall be able to model the Test Cell Release Experiment (val-2c) with delayed T2 injection and properly compute the exodus file.' recover = false diff --git a/test/tests/val-2c/val-2c_immediate_injection_exodus.exodiff b/test/tests/val-2c/val-2c_immediate_injection_exodus.exodiff index 9ccb5aea..9559a584 100644 --- a/test/tests/val-2c/val-2c_immediate_injection_exodus.exodiff +++ b/test/tests/val-2c/val-2c_immediate_injection_exodus.exodiff @@ -28,29 +28,29 @@ # TIME STEPS relative 1.e-6 floor 0.0 GLOBAL VARIABLES relative 5.5.e-6 floor 1e-10 - h2o_enclosure_edge_concentration relative 5.5e-06 absolute 1e-10 - h2o_enclosure_inventory relative 5.5e-06 absolute 1e-10 - h2o_paint_inventory relative 5.5e-06 absolute 1e-10 - ht_enclosure_edge_concentration relative 5.5e-06 absolute 1e-10 - ht_enclosure_inventory relative 5.5e-06 absolute 1e-10 - ht_paint_inventory relative 5.5e-06 absolute 1e-10 - hto_enclosure_edge_concentration relative 5.5e-06 absolute 1e-10 - hto_enclosure_inventory relative 5.5e-06 absolute 1e-10 - hto_paint_inventory relative 5.5e-06 absolute 1e-10 - t2_enclosure_edge_concentration relative 5.5e-06 absolute 1e-10 - t2_enclosure_inventory relative 5.5e-06 absolute 1e-10 - t2_paint_inventory relative 5.5e-06 absolute 1e-10 - tritium_total_inventory relative 5.5e-06 absolute 1e-10 + h2o_enclosure_edge_concentration + h2o_enclosure_inventory + h2o_paint_inventory + ht_enclosure_edge_concentration + ht_enclosure_inventory + ht_paint_inventory + hto_enclosure_edge_concentration + hto_enclosure_inventory + hto_paint_inventory + t2_enclosure_edge_concentration + t2_enclosure_inventory + t2_paint_inventory + tritium_total_inventory NODAL VARIABLES relative 5.5.e-6 floor 1e-10 - h2o_enclosure_concentration relative 5.5e-06 absolute 1e-10 - h2o_paint_concentration relative 5.5e-06 absolute 1e-10 - ht_enclosure_concentration relative 5.5e-06 absolute 1e-10 - ht_paint_concentration relative 5.5e-06 absolute 1e-10 - hto_enclosure_concentration relative 5.5e-06 absolute 1e-10 - hto_paint_concentration relative 1.0e-04 absolute 1e-7 - t2_enclosure_concentration relative 5.5e-06 absolute 1e-10 - t2_paint_concentration relative 5.5e-06 absolute 1e-10 + h2o_enclosure_concentration + h2o_paint_concentration + ht_enclosure_concentration + ht_paint_concentration + hto_enclosure_concentration + hto_paint_concentration relative 1.0e-04 floor 1e-7 + t2_enclosure_concentration + t2_paint_concentration # No ELEMENT VARIABLES From 8ca8ed73266fe5b7ede51cc495bd9c618b928b39 Mon Sep 17 00:00:00 2001 From: Pierre-Clement Simon Date: Thu, 24 Oct 2024 15:45:21 -0600 Subject: [PATCH 16/20] Update floor in .exodiff and apply it to the delayed test. --- test/tests/val-2c/tests | 3 ++- ...mediate_injection_exodus.exodiff => val-2c_exodus.exodiff} | 4 +++- 2 files changed, 5 insertions(+), 2 deletions(-) rename test/tests/val-2c/{val-2c_immediate_injection_exodus.exodiff => val-2c_exodus.exodiff} (92%) diff --git a/test/tests/val-2c/tests b/test/tests/val-2c/tests index 1ea6f6f0..93bb911f 100644 --- a/test/tests/val-2c/tests +++ b/test/tests/val-2c/tests @@ -14,7 +14,7 @@ prereq = val-2c_immediate_injection_csv should_execute = false # this test relies on the output files from val-2c_immediate_injection_csv, so it shouldn't be run twice exodiff = val-2c_immediate_injection_out.e - custom_cmp = 'val-2c_immediate_injection_exodus.exodiff' + custom_cmp = 'val-2c_exodus.exodiff' requirement = 'The system shall be able to model the Test Cell Release Experiment (val-2c) with immediate T2 injection and properly compute the exodus file.' recover = false [] @@ -32,6 +32,7 @@ prereq = val-2c_delay_csv should_execute = false # this test relies on the output files from val-2c_delay_csv, so it shouldn't be run twice exodiff = val-2c_delay_out.e + custom_cmp = 'val-2c_exodus.exodiff' requirement = 'The system shall be able to model the Test Cell Release Experiment (val-2c) with delayed T2 injection and properly compute the exodus file.' recover = false [] diff --git a/test/tests/val-2c/val-2c_immediate_injection_exodus.exodiff b/test/tests/val-2c/val-2c_exodus.exodiff similarity index 92% rename from test/tests/val-2c/val-2c_immediate_injection_exodus.exodiff rename to test/tests/val-2c/val-2c_exodus.exodiff index 9559a584..18f1c257 100644 --- a/test/tests/val-2c/val-2c_immediate_injection_exodus.exodiff +++ b/test/tests/val-2c/val-2c_exodus.exodiff @@ -9,7 +9,9 @@ # EXODIFF EXODIFF EXODIFF EXODIFF EXODIFF EXODIFF EXODIFF # ***************************************************************** +# This is use in two different tests: # FILE 1: ~/projects/TMAP8/test/tests/val-2c/gold/val-2c_immediate_injection_out.e +# FILE 2: ~/projects/TMAP8/test/tests/val-2c/gold/val-2c_delay_out.e # Title: polypole1_intergranular_coarsening_out.e # Dim = 1, Blocks = 2, Nodes = 15, Elements = 14, Nodesets = 2, Sidesets = 2 # Vars: Global = 13, Nodal = 8, Element = 0, Nodeset = 0, Sideset = 0, Times = 201 @@ -48,7 +50,7 @@ NODAL VARIABLES relative 5.5.e-6 floor 1e-10 ht_enclosure_concentration ht_paint_concentration hto_enclosure_concentration - hto_paint_concentration relative 1.0e-04 floor 1e-7 + hto_paint_concentration relative 1.0e-04 floor 7.e-6 t2_enclosure_concentration t2_paint_concentration From b0077e3fdeede23e0ec813e33ec93aa34527550c Mon Sep 17 00:00:00 2001 From: Pierre-Clement Simon Date: Fri, 25 Oct 2024 09:55:13 -0600 Subject: [PATCH 17/20] Enforce max_parralel = 1 since behavior is different for p>=2 --- test/tests/val-2c/tests | 12 ++++++++---- 1 file changed, 8 insertions(+), 4 deletions(-) diff --git a/test/tests/val-2c/tests b/test/tests/val-2c/tests index 93bb911f..c702b80f 100644 --- a/test/tests/val-2c/tests +++ b/test/tests/val-2c/tests @@ -6,7 +6,8 @@ input = val-2c_immediate_injection.i csvdiff = val-2c_immediate_injection_csv.csv requirement = 'The system shall be able to model the Test Cell Release Experiment (val-2c) with immediate T2 injection.' - recover = false + max_parallel = 1 # see #200 + recover = false # see #196 [] [val-2c_immediate_injection_exodus] type = Exodiff @@ -16,7 +17,8 @@ exodiff = val-2c_immediate_injection_out.e custom_cmp = 'val-2c_exodus.exodiff' requirement = 'The system shall be able to model the Test Cell Release Experiment (val-2c) with immediate T2 injection and properly compute the exodus file.' - recover = false + max_parallel = 1 # see #200 + recover = false # see #196 [] [val-2c_delay_csv] type = CSVDiff @@ -24,7 +26,8 @@ csvdiff = val-2c_delay_csv.csv requirement = 'The system shall be able to model the Test Cell Release Experiment (val-2c) with delayed T2 injection.' abs_zero = 1e-8 - recover = false + max_parallel = 1 # see #200 + recover = false # see #196 [] [val-2c_delay_exodus] type = Exodiff @@ -34,7 +37,8 @@ exodiff = val-2c_delay_out.e custom_cmp = 'val-2c_exodus.exodiff' requirement = 'The system shall be able to model the Test Cell Release Experiment (val-2c) with delayed T2 injection and properly compute the exodus file.' - recover = false + max_parallel = 1 # see #200 + recover = false # see #196 [] [val-2c_delay_comparison] type = RunCommand From 606f2ca42063634421c006484a840fc01baafab0 Mon Sep 17 00:00:00 2001 From: Pierre-Clement Simon Date: Sat, 26 Oct 2024 07:31:31 -0600 Subject: [PATCH 18/20] Update test/tests/val-2c/val-2c_exodus.exodiff --- test/tests/val-2c/val-2c_exodus.exodiff | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/test/tests/val-2c/val-2c_exodus.exodiff b/test/tests/val-2c/val-2c_exodus.exodiff index 18f1c257..8ad896f1 100644 --- a/test/tests/val-2c/val-2c_exodus.exodiff +++ b/test/tests/val-2c/val-2c_exodus.exodiff @@ -12,7 +12,7 @@ # This is use in two different tests: # FILE 1: ~/projects/TMAP8/test/tests/val-2c/gold/val-2c_immediate_injection_out.e # FILE 2: ~/projects/TMAP8/test/tests/val-2c/gold/val-2c_delay_out.e -# Title: polypole1_intergranular_coarsening_out.e +# Title: val-2c # Dim = 1, Blocks = 2, Nodes = 15, Elements = 14, Nodesets = 2, Sidesets = 2 # Vars: Global = 13, Nodal = 8, Element = 0, Nodeset = 0, Sideset = 0, Times = 201 From 0192be1be603871328b288a67104fb366e4c0f05 Mon Sep 17 00:00:00 2001 From: Pierre-Clement Simon Date: Wed, 30 Oct 2024 05:21:13 -0600 Subject: [PATCH 19/20] Apply suggestions from code review Co-authored-by: Casey Icenhour --- .../verification_and_validation/val-2c.md | 24 +++++++++---------- test/tests/val-2c/tests | 1 + test/tests/val-2c/val-2c_base.i | 4 ++-- test/tests/val-2c/val-2c_delay.i | 4 ++-- .../tests/val-2c/val-2c_immediate_injection.i | 4 ++-- 5 files changed, 19 insertions(+), 18 deletions(-) diff --git a/doc/content/verification_and_validation/val-2c.md b/doc/content/verification_and_validation/val-2c.md index a1a2cc5b..1166851d 100644 --- a/doc/content/verification_and_validation/val-2c.md +++ b/doc/content/verification_and_validation/val-2c.md @@ -8,13 +8,13 @@ This validation problem is taken from [!cite](Holland1986) and was part of the v Whenever tritium is released into a fusion reactor test cell, it is crucial to clean it up to prevent exposure. This case models an experiment conducted at Los Alamos National Laboratory at the tritium systems test assembly (TSTA) to study the behavior of tritium once released in a test cell and the efficacy of the emergency tritium cleanup system (ETCS). -The experimental set up, described in greater details in [!cite](Holland1986), can be summarized as such: +The experimental set up, described in greater detail in [!cite](Holland1986), can be summarized as such: the surface of an enclosure of volume $V$ was covered with an aluminum foil and then covered in paint with an average thickness $l$. -A given amount T$_2^0$ of tritium T$_2$ is injected in the enclosure, which initially contained ambient air. +A given amount, T$_2^0$, of tritium, T$_2$, is injected in the enclosure, which initially contained ambient air. This represents the tritium release. A flow rate $f$ through the enclosure represents the air replacement time expected for large test cells. The purge gas is ambient air with 20% relative humidity. -A fraction of that amount is diverted through the measurement system to determine the concentrations of the enclosure. +A fraction of that amount is diverted through the measurement system to determine the concentrations of chemical species within the enclosure. Several phenomena are taking place and need to be captured in the model. First, The following chemical reactions occur inside the enclosure: @@ -30,21 +30,21 @@ K_1 = 2 K^0 c_{\text{T}_2} \left( 2 c_{\text{T}_2} + c_{\text{HT}} + c_{\text{HT \end{equation} and \begin{equation} \label{eq:chemical_reaction_K_2} -K_2 = K^0 c_{\text{HT}} \left( 2 c_{\text{T}_2} + c_{\text{HT}} + c_{\text{HTO}} \right) +K_2 = K^0 c_{\text{HT}} \left( 2 c_{\text{T}_2} + c_{\text{HT}} + c_{\text{HTO}} \right). \end{equation} -where $c_i$ represents the concentration of species $i$, and $K^0$ is a constant. +Here, $c_i$ represents the concentration of species $i$, and $K^0$ is a constant. Second, the different species will permeate in the paint. -The elemental tritium species, T$_2$ and HT, have a given solubility $K_S^e$ and diffusivity $D^e$, while the tritiated water HTO and water H$_2$O have a solubility $K_S^w$ and diffusivity $D^w$. +The elemental tritium species, T$_2$ and HT, have a given solubility $K_S^e$ and diffusivity $D^e$, while the tritiated water, HTO, and water, H$_2$O, have a solubility $K_S^w$ and diffusivity $D^w$. It is expected that species will initially permeate into the paint and later get released as the purge gas cleans up the enclosure air. -The objective of this case is to determine the time evolution of T$_2$ and HTO concentrations in the enclosure and match the experimental data published in [!cite](Holland1986) and reproduced in [val-2c_comparison_T2] and [val-2c_comparison_HTO]. +The objectives of this case are to determine the time evolution of T$_2$ and HTO concentrations in the enclosure, match the experimental data published in [!cite](Holland1986), and display this comparison with the appropriate error checking (see [val-2c_comparison_T2] and [val-2c_comparison_HTO]). ## Model Description To model the case described above, TMAP8 simulates a one-dimensional domain with one block to represent the air in the enclosure, and another block to represent the paint. -In each block, it tracks the local concentration of T$_2$, HT, HTO, and H$_2$O. -Note that this case can easily be extended to a two- or three-dimensional case. +In each block, the simulation tracks the local concentration of T$_2$, HT, HTO, and H$_2$O. +Note that this case can easily be extended to a two- or three-dimensional case, but, consistent with previous analyses, we will maintain the one-dimensional configuration here. In the enclosure, to capture the purge gas and the chemical reactions, the concentrations evolve as \begin{equation} \label{eq:enclosure:T2} @@ -58,7 +58,7 @@ In the enclosure, to capture the purge gas and the chemical reactions, the conce \end{equation} and \begin{equation} \label{eq:enclosure:H2O} -\frac{d c_{\text{H}_2\text{O}}}{dt} = - K_1 - K_1 + \frac{f}{V} \left(c_{\text{H}_2\text{O}}^0 - c_{\text{H}_2\text{O}} \right), +\frac{d c_{\text{H}_2\text{O}}}{dt} = - K_1 - K_2 + \frac{f}{V} \left(c_{\text{H}_2\text{O}}^0 - c_{\text{H}_2\text{O}} \right), \end{equation} where $c_{\text{H}_2\text{O}}^0$ is the concentration of H$_2$O in the incoming purge gas. @@ -88,7 +88,7 @@ One of the assumptions made in the original paper and TMAP4 V&V case is that the However, this leads to an early HTO peak concentration, which does not exactly match the experimental data. In [!cite](ambrosek2008verification), TMAP7 introduces a new enclosure to account for a slower injection of tritium. Here, we model this case with two different approaches. -The first approach, like [!citep](Holland1986,longhurst1992verification), assumes that the entire tritium inventory is immediately injected in the enclosure at the beginning of the experience. +The first approach, like [!citep](Holland1986,longhurst1992verification), assumes that the entire tritium inventory is immediately injected in the enclosure at the beginning of the experiment. The second approach assumes that the tritium inventory is being injected into the enclosure at a linear rate during a period of time $t_injection$ until the entire tritium inventory is injected. The results of these two approaches are presented and discussed below. @@ -143,6 +143,6 @@ It is also possible to perform this optimization with [MOOSE's stochastic tools ## Input files !style halign=left -The input files for this case can be found at [/val-2c_immediate_injection.i] and [/val-2c_delay.i]. Note that both input files utilize the base file [/val-2c_base.i] with the line `!include val-2c_base.i`. The base input file [/val-2c_base.i] contains all the features common to both cases, and [/val-2c_immediate_injection.i] and [/val-2c_delay.i] focus on what is specific to each case. This approach reduces duplication. Note that [/val-2c_immediate_injection.i] and [/val-2c_delay.i] and also used as test in TMAP8 at [/val-2c/tests]. +The input files for this case can be found at [/val-2c_immediate_injection.i] and [/val-2c_delay.i]. Note that both input files utilize a common base file [/val-2c_base.i] with the line `!include val-2c_base.i`. The base input file contains all the features and TMAP8 objects common to both cases, reducing duplication, and this allows the immediate injection and delayed injection inputs to focus on what is specific to each case. Note that both input files are also used as TMAP8 tests, outlined at [/val-2c/tests]. !bibtex bibliography diff --git a/test/tests/val-2c/tests b/test/tests/val-2c/tests index c702b80f..7066d6f7 100644 --- a/test/tests/val-2c/tests +++ b/test/tests/val-2c/tests @@ -1,5 +1,6 @@ [Tests] design = 'val-2c.md' + validation = 'val-2c.md' issues = '#12 #98' [val-2c_immediate_injection_csv] type = CSVDiff diff --git a/test/tests/val-2c/val-2c_base.i b/test/tests/val-2c/val-2c_base.i index c7a59508..a1521bc4 100644 --- a/test/tests/val-2c/val-2c_base.i +++ b/test/tests/val-2c/val-2c_base.i @@ -2,7 +2,7 @@ # Test Cell Release Experiment based on # D. F. Holland and R. A. Jalbert, "A Model for Tritium Concentration Following Tritium # Release into a Test Cell and Subsequent Operation of an Atmospheric Cleanup Systen," -# Proceedings, Eleventh Symposium of Fusion Engineering, Novermber 18-22, 1985,. Austin, +# Proceedings, Eleventh Symposium of Fusion Engineering, November 18-22, 1985,. Austin, # TX, Vol I, pp. 638-43, IEEE Cat. No. CH2251-7. # Note that the approach to model this validation case is different in TMAP4 and TMAP7. @@ -449,7 +449,7 @@ [Postprocessors] # Pressures in enclosure - [t2_enclosure_edge_concentration] # (molecules/mum^3) + [t2_enclosure_edge_concentration] # (molecules/microns^3) type = PointValue point = '${length_domain} 0 0' # on the far side of the enclosure variable = t2_enclosure_concentration diff --git a/test/tests/val-2c/val-2c_delay.i b/test/tests/val-2c/val-2c_delay.i index 1cf560b9..eb414154 100644 --- a/test/tests/val-2c/val-2c_delay.i +++ b/test/tests/val-2c/val-2c_delay.i @@ -32,7 +32,7 @@ solubility_tritiated_water = '${units ${fparse 3e-4 * 6.0e24} 1/m^3/Pa -> 1/mum^ # The units below are actually in molecules, not atoms initial_T2_inventory = ${units ${fparse 10 / 2 / conversion_Ci_atom} at} # (equivalent to 10 Ci) - the 1/2 is to account for 2 tritium atoms per molecules, both contributing to activity initial_T2_concentration = ${units ${fparse initial_T2_inventory / volume_enclosure} at/mum^3} -initial_H2O_pressure = ${units 714 Pa} # Found in TMAP4 input file, which corresponds to ambiant air with 20% relative humidity. +initial_H2O_pressure = ${units 714 Pa} # Found in TMAP4 input file, which corresponds to ambient air with 20% relative humidity. initial_H2O_concentration = ${units ${fparse initial_H2O_pressure / concentration_to_pressure_conversion_factor} at/mum^3} ## Numerical parameters @@ -47,7 +47,7 @@ injection_rate_T2 = ${units ${fparse initial_T2_concentration / (time_injection_ ## Inflow and outflow inflow = ${units 0.54 m^3/h -> mum^3/s} # inflow of normally moist (20% relative humidity) air at the same temperature as the enclosure inflow_concentration = ${fparse initial_H2O_concentration * inflow / volume_enclosure} -outflow = ${units 0.54 m^3/h -> mum^3/s} # outflow of enclosure air # even if only 0.06 m^3/h is used to do measurments, all that air is purged out. +outflow = ${units 0.54 m^3/h -> mum^3/s} # outflow of enclosure air # even if only 0.06 m^3/h is used to do measurements, all that air is purged out. !include val-2c_base.i diff --git a/test/tests/val-2c/val-2c_immediate_injection.i b/test/tests/val-2c/val-2c_immediate_injection.i index f6e9a719..6f2b2681 100644 --- a/test/tests/val-2c/val-2c_immediate_injection.i +++ b/test/tests/val-2c/val-2c_immediate_injection.i @@ -32,7 +32,7 @@ solubility_tritiated_water = '${units ${fparse 3.5e-4 * 6.0e24} 1/m^3/Pa -> 1/mu # The units below are actually in molecules, not atoms initial_T2_inventory = ${units ${fparse 10 / 2 / conversion_Ci_atom} at} # (equivalent to 10 Ci) - the 1/2 is to account for 2 tritium atoms per molecules, both contributing to activity initial_T2_concentration = ${units ${fparse initial_T2_inventory / volume_enclosure} at/mum^3} -initial_H2O_pressure = ${units 714 Pa} # Found in TMAP4 input file, which corresponds to ambiant air with 20% relative humidity. +initial_H2O_pressure = ${units 714 Pa} # Found in TMAP4 input file, which corresponds to ambient air with 20% relative humidity. initial_H2O_concentration = ${units ${fparse initial_H2O_pressure / concentration_to_pressure_conversion_factor} at/mum^3} ## Numerical parameters @@ -44,7 +44,7 @@ lower_value_threshold = ${units -1e-20 at/mum^3} # lower limit for concentratio ## Inflow and outflow inflow = ${units 0.54 m^3/h -> mum^3/s} # inflow of normally moist (20% relative humidity) air at the same temperature as the enclosure inflow_concentration = ${fparse initial_H2O_concentration * inflow / volume_enclosure} -outflow = ${units 0.54 m^3/h -> mum^3/s} # outflow of enclosure air # even if only 0.06 m^3/h is used to do measurments, all that air is purged out. +outflow = ${units 0.54 m^3/h -> mum^3/s} # outflow of enclosure air # even if only 0.06 m^3/h is used to do measurements, all that air is purged out. !include val-2c_base.i From 37d68ddd7d577461bc094d2d30208d30830d94d2 Mon Sep 17 00:00:00 2001 From: Pierre-Clement Simon Date: Wed, 30 Oct 2024 06:02:47 -0600 Subject: [PATCH 20/20] Add review comments and fix typos. --- doc/content/bib/tmap8.bib | 2 +- .../verification_and_validation/val-2c.md | 40 +++++++++---------- test/tests/val-2c/comparison_val-2c.py | 14 +++---- test/tests/val-2c/val-2c_base.i | 22 +++++----- 4 files changed, 39 insertions(+), 39 deletions(-) diff --git a/doc/content/bib/tmap8.bib b/doc/content/bib/tmap8.bib index ec7a5429..024e2377 100644 --- a/doc/content/bib/tmap8.bib +++ b/doc/content/bib/tmap8.bib @@ -194,5 +194,5 @@ @inproceedings{Holland1986 month = {11}, publisher = {IEEE Cat. No. CH2251-7, Vol 1. pp. 638-643}, title = {A model for tritium concentration following tritium release into a test cell and subsequent operation of an atmospheric cleanup system}, - year = {1986}, + year = {1986} } diff --git a/doc/content/verification_and_validation/val-2c.md b/doc/content/verification_and_validation/val-2c.md index 1166851d..a42ce5be 100644 --- a/doc/content/verification_and_validation/val-2c.md +++ b/doc/content/verification_and_validation/val-2c.md @@ -9,14 +9,14 @@ Whenever tritium is released into a fusion reactor test cell, it is crucial to c This case models an experiment conducted at Los Alamos National Laboratory at the tritium systems test assembly (TSTA) to study the behavior of tritium once released in a test cell and the efficacy of the emergency tritium cleanup system (ETCS). The experimental set up, described in greater detail in [!cite](Holland1986), can be summarized as such: -the surface of an enclosure of volume $V$ was covered with an aluminum foil and then covered in paint with an average thickness $l$. +the inner walls of an enclosure of volume $V$ was covered with an aluminum foil and then covered in paint with an average thickness $l$, which is then in contact with the enclosure air. A given amount, T$_2^0$, of tritium, T$_2$, is injected in the enclosure, which initially contained ambient air. This represents the tritium release. A flow rate $f$ through the enclosure represents the air replacement time expected for large test cells. The purge gas is ambient air with 20% relative humidity. A fraction of that amount is diverted through the measurement system to determine the concentrations of chemical species within the enclosure. -Several phenomena are taking place and need to be captured in the model. +Several phenomena are taking place and need to be captured in the model to determine the concentrations of elemental tritium (i.e., T$_2$ and HT), tritiated water (i.e., HTO), and water (i.e., H$_2$O). First, The following chemical reactions occur inside the enclosure: \begin{equation} \label{eq:chemical_reaction_T2} \text{T}_2 + \text{H}_2\text{O} \longleftrightarrow{} \text{HTO} + \text{HT} @@ -51,7 +51,7 @@ In the enclosure, to capture the purge gas and the chemical reactions, the conce \frac{d c_{\text{T}_2}}{dt} = - K_1 - \frac{f}{V}c_{\text{T}_2}, \end{equation} \begin{equation} \label{eq:enclosure:HT} -\frac{d c_{\text{HT}}}{dt} = - K_2 - \frac{f}{V}c_{\text{HT}}, +\frac{d c_{\text{HT}}}{dt} = K_1 - K_2 - \frac{f}{V}c_{\text{HT}}, \end{equation} \begin{equation} \label{eq:enclosure:HTO} \frac{d c_{\text{HTO}}}{dt} = K_1 + K_2 - \frac{f}{V}c_{\text{HTO}}, @@ -82,7 +82,7 @@ At the interface between the enclosure air and the paint, sorption is captured i c_{i,enclosure} = K_S c_{i,paint} R T, \end{equation} where $c_{i,enclosure}$ and $c_{i,paint}$ are the concentrations of species $i$ in the enclosure and in the paint, respectively, and $K_S$ is the solubility (either $K_S^e$ or $K_S^w$). -The boundary conditions are set to no flux since no permeation happens at the interface between the paint and the aluminum foil and the only flux leaving the enclosure is already captured by the purge gas [!citep](Holland1986). +The boundary conditions are set to "no flux" since no permeation happens at the interface between the paint and the aluminum foil and the only flux leaving the enclosure is already captured by the purge gas [!citep](Holland1986). One of the assumptions made in the original paper and TMAP4 V&V case is that the tritium is immediately added to the enclosure [!citep](Holland1986,longhurst1992verification). However, this leads to an early HTO peak concentration, which does not exactly match the experimental data. @@ -98,22 +98,22 @@ The results of these two approaches are presented and discussed below. The case and model parameters used in both approaches in TMAP8 are listed in [val-2c_parameters]. Some of the parameters are directly leveraged from [!cite](Holland1986,longhurst1992verification,ambrosek2008verification), but others were adapted to better match the experimental data. -!table id=val-2c_parameters caption=Case and model parameters values used in both approaches in TMAP8 with $R$, the gas constant, and $N_A$, Avogadro's number, as defined in [PhysicalConstants](source/utils/PhysicalConstants.md). When values are the same for both approaches, they are noted as identical. Units are converted in the input file. -| Parameter | Immediate injection approach | Delayed injection approach | Unit | Reference | -| -------------------------- | ----------------------------------------------- | ----------------------------------------------- | ---------- | ---------------------------------- | -| $V$ | 0.96 | Identical | m$^3$ | [!cite](Holland1986) | -| $l$ | 0.16 (between 0.1 and 0.2) | Identical | mm | [!cite](Holland1986) | -| T$_2^0$ | 10 | Identical | Ci/m$^{3}$ | [!cite](Holland1986) | -| $c_{\text{H}_2\text{O}}^0$ | 714 | Identical | Pa | [!cite](longhurst1992verification) | -| $f$ | 0.54 | Identical | m$^3$/hr | [!cite](Holland1986) | -| $T$ | 303 | Identical | K | [!cite](Holland1986) | -| Total time | 180000 | Identical | s | [!cite](Holland1986) | -| $K^0$ | $1.5 \times 2.0 \times 10^{-10}$ | $2.8 \times 2.0 \times 10^{-10}$ | m$^3$/Ci/s | | -| $D^e$ | 4.0 $\times 10^{-12}$ | Identical | m$^2$/s | [!cite](Holland1986) | -| $D^w$ | 1.0 $\times 10^{-14}$ | Identical | m$^2$/s | [!cite](Holland1986) | -| $K_S^e$ | $5.0 \times 10^{-2} \times 4.0 \times 10^{-19}$ | $1.0 \times 10^{-3} \times 4.0 \times 10^{-19}$ | 1/m$^3$/Pa | | -| $K_S^w$ | $3.5 \times 10^{-4} \times 6.0 \times 10^{-24}$ | $3.0 \times 10^{-4} \times 6.0 \times 10^{-24}$ | 1/m$^3$/Pa | | -| $t_{injection}$ | N/A | 3 | hr | | +!table id=val-2c_parameters caption=Case and model parameters values used in both approaches in TMAP8 with $R$, the gas constant, and $N_A$, Avogadro's number, as defined in [PhysicalConstants](source/utils/PhysicalConstants.md). When values are the same for both approaches, they are noted as identical. Model parameters that have been adapted from [!cite](longhurst1992verification) show a corrective factor in bold. Units are converted in the input file. +| Parameter | Immediate injection approach | Delayed injection approach | Unit | Reference | +| -------------------------- | ------------------------------------------------------------ | ------------------------------------------------------------ | ---------- | ----------------------------------------------- | +| $V$ | 0.96 | Identical | m$^3$ | [!cite](Holland1986) | +| $l$ | 0.16 (between 0.1 and 0.2) | Identical | mm | [!cite](Holland1986) | +| T$_2^0$ | 10 | Identical | Ci/m$^{3}$ | [!cite](Holland1986) | +| $c_{\text{H}_2\text{O}}^0$ | 714 | Identical | Pa | [!cite](longhurst1992verification) | +| $f$ | 0.54 | Identical | m$^3$/hr | [!cite](Holland1986) | +| $T$ | 303 | Identical | K | [!cite](Holland1986) | +| Total time | 180000 | Identical | s | [!cite](Holland1986) | +| $K^0$ | $\boldsymbol{1.5} \times 2.0 \times 10^{-10}$ | $\boldsymbol{2.8} \times 2.0 \times 10^{-10}$ | m$^3$/Ci/s | Adapted from [!cite](longhurst1992verification) | +| $D^e$ | 4.0 $\times 10^{-12}$ | Identical | m$^2$/s | [!cite](Holland1986) | +| $D^w$ | 1.0 $\times 10^{-14}$ | Identical | m$^2$/s | [!cite](Holland1986) | +| $K_S^e$ | $\boldsymbol{5.0 \times 10^{-2}} \times 4.0 \times 10^{-19}$ | $\boldsymbol{1.0 \times 10^{-3}} \times 4.0 \times 10^{-19}$ | 1/m$^3$/Pa | Adapted from [!cite](longhurst1992verification) | +| $K_S^w$ | $\boldsymbol{3.5 \times 10^{-4}} \times 6.0 \times 10^{-24}$ | $\boldsymbol{3.0 \times 10^{-4}} \times 6.0 \times 10^{-24}$ | 1/m$^3$/Pa | Adapted from [!cite](longhurst1992verification) | +| $t_{injection}$ | N/A | 3 | hr | | ## Results and discussion diff --git a/test/tests/val-2c/comparison_val-2c.py b/test/tests/val-2c/comparison_val-2c.py index 726af56b..315a9422 100644 --- a/test/tests/val-2c/comparison_val-2c.py +++ b/test/tests/val-2c/comparison_val-2c.py @@ -135,8 +135,8 @@ def sample_solution(time_stamps, time_solution, value_solution): fig = plt.figure(figsize=[6.5,5.5]) gs = gridspec.GridSpec(1,1) ax = fig.add_subplot(gs[0]) -ax.plot(tmap8_time,tmap8_hto_enclosure_concentration_Ci,label=r"TMAP8",c='tab:gray', linestyle='--') -ax.plot(tmap8_time_delay,tmap8_hto_enclosure_concentration_Ci_delay,label=r"TMAP8 - delay",c='tab:gray', linestyle=':') +ax.plot(tmap8_time,tmap8_hto_enclosure_concentration_Ci,label=r"TMAP8 HTO - immediate injection",c='tab:gray', linestyle='--') +ax.plot(tmap8_time_delay,tmap8_hto_enclosure_concentration_Ci_delay,label=r"TMAP8 HTO - delayed injection",c='tab:gray', linestyle=':') for i in range(int(len(experimental_time_hto)/2)): if i==0: ax.plot([experimental_time_hto[2*i], experimental_time_hto[2*i+1]],[experimental_hto_enclosure_concentration[2*i], experimental_hto_enclosure_concentration[2*i+1]],label=r"Experimental data HTO",c='k', linestyle='-') @@ -176,12 +176,12 @@ def molecules_microns3_to_Ci_m3(x): fig = plt.figure(figsize=[6.5,5.5]) gs = gridspec.GridSpec(1,1) ax = fig.add_subplot(gs[0]) -ax.plot(tmap8_time,tmap8_t2_enclosure_concentration_Ci,label=r"TMAP8 T2",c='tab:gray', linestyle='--') -ax.plot(tmap8_time_delay,tmap8_t2_enclosure_concentration_Ci_delay,label=r"TMAP8 T2 - delay",c='tab:gray', linestyle=':') -ax.scatter(experimental_time_t2[0], experimental_t2_enclosure_concentration[0], label=r"Experimental data T2 (amount injected)",c='k',alpha = 0.6) -ax.scatter(experimental_time_t2[1:], experimental_t2_enclosure_concentration[1:], label=r"Experimental data T2",c='k') +ax.plot(tmap8_time,tmap8_t2_enclosure_concentration_Ci,label=r"TMAP8 T$_2$ - immediate injection",c='tab:gray', linestyle='--') +ax.plot(tmap8_time_delay,tmap8_t2_enclosure_concentration_Ci_delay,label=r"TMAP8 T$_2$ - delayed injection",c='tab:gray', linestyle=':') +ax.scatter(experimental_time_t2[0], experimental_t2_enclosure_concentration[0], label=r"Experimental data T$_2$ (amount injected)",c='k',alpha = 0.6) +ax.scatter(experimental_time_t2[1:], experimental_t2_enclosure_concentration[1:], label=r"Experimental data T$_2$",c='k') ax.set_xlabel(u'Time (hr)') -ax.set_ylabel(r"T2 enclosure concentration (Ci/m$^3$)") +ax.set_ylabel(r"T$_2$ enclosure concentration (Ci/m$^3$)") ax.legend(loc="best") ax.set_xlim(left=0) ax.set_xlim(right=max(tmap8_time)) diff --git a/test/tests/val-2c/val-2c_base.i b/test/tests/val-2c/val-2c_base.i index a1521bc4..210efcc1 100644 --- a/test/tests/val-2c/val-2c_base.i +++ b/test/tests/val-2c/val-2c_base.i @@ -455,19 +455,19 @@ variable = t2_enclosure_concentration execute_on = 'initial timestep_end' [] - [ht_enclosure_edge_concentration] # (molecules/mum^3) + [ht_enclosure_edge_concentration] # (molecules/microns^3) type = PointValue point = '${length_domain} 0 0' # on the far side of the enclosure variable = ht_enclosure_concentration execute_on = 'initial timestep_end' [] - [hto_enclosure_edge_concentration] # (molecules/mum^3) + [hto_enclosure_edge_concentration] # (molecules/microns^3) type = PointValue point = '${length_domain} 0 0' # on the far side of the enclosure variable = hto_enclosure_concentration execute_on = 'initial timestep_end' [] - [h2o_enclosure_edge_concentration] # (molecules/mum^3) + [h2o_enclosure_edge_concentration] # (molecules/microns^3) type = PointValue point = '${length_domain} 0 0' # on the far side of the enclosure variable = h2o_enclosure_concentration @@ -475,25 +475,25 @@ [] # Inventory in enclosure - [t2_enclosure_inventory] # (molecules/mum^2) + [t2_enclosure_inventory] # (molecules/microns^2) type = ElementIntegralVariablePostprocessor variable = t2_enclosure_concentration execute_on = 'initial timestep_end' block = 1 [] - [ht_enclosure_inventory] # (molecules/mum^2) + [ht_enclosure_inventory] # (molecules/microns^2) type = ElementIntegralVariablePostprocessor variable = ht_enclosure_concentration execute_on = 'initial timestep_end' block = 1 [] - [hto_enclosure_inventory] # (molecules/mum^2) + [hto_enclosure_inventory] # (molecules/microns^2) type = ElementIntegralVariablePostprocessor variable = hto_enclosure_concentration execute_on = 'initial timestep_end' block = 1 [] - [h2o_enclosure_inventory] # (molecules/mum^2) + [h2o_enclosure_inventory] # (molecules/microns^2) type = ElementIntegralVariablePostprocessor variable = h2o_enclosure_concentration execute_on = 'initial timestep_end' @@ -501,25 +501,25 @@ [] # Inventory in paint - [t2_paint_inventory] # (molecules/mum^2) + [t2_paint_inventory] # (molecules/microns^2) type = ElementIntegralVariablePostprocessor variable = t2_paint_concentration execute_on = 'initial timestep_end' block = 0 [] - [ht_paint_inventory] # (molecules/mum^2) + [ht_paint_inventory] # (molecules/microns^2) type = ElementIntegralVariablePostprocessor variable = ht_paint_concentration execute_on = 'initial timestep_end' block = 0 [] - [hto_paint_inventory] # (molecules/mum^2) + [hto_paint_inventory] # (molecules/microns^2) type = ElementIntegralVariablePostprocessor variable = hto_paint_concentration execute_on = 'initial timestep_end' block = 0 [] - [h2o_paint_inventory] # (molecules/mum^2) + [h2o_paint_inventory] # (molecules/microns^2) type = ElementIntegralVariablePostprocessor variable = h2o_paint_concentration execute_on = 'initial timestep_end'

!xLDF{mldg{{VJugKnP{C2#gG6bMe)+0{k`cw+BES!T|H%n(U<&p zli75i$>H`my4Lid;8X=Q&a4ldZnWsD;d^hsnkAtf428%17);QCiC9(kUPM7~XD9UmWW|pY|MFOVTe2Yq;(Al<=Lk56?)O2M% zc|(wYp=bOui4)`oSj)Eg+k$Mv?b3QZbl}1FkFe;jBS=4Euk&7DefxNPn<$<-`K1PB zk043jWBJLmXsWBy`)r!u{P=xjR zaI7DmIY%&|3i8HRs{{FjVgi&lih3bezH z)9TUTc688M*U4M#6FPDEk`7&C5<0t|o}E$b7`mF}54P~^#u#1pZMpxE9peBOdm5IK zFg{0T$L`0%m~eqw!NbmKjL3W|^6Fy^Ojhn$N4GE!M)EZIaX8fz4+vF!i6xEN`q%9o zp67ZaOGe2!Y1|7Nak`fi3VK1oDrd#cd=5}B&B9a1eH9ecvFMxE_JD!_R9auaT{nr;3qo#(*sb1X3sHuh-*8mA8oKj6HM3!fJw%2`AgH&fe zGWT-CLI!=YX@4_U$Tn5yQZ4@p5}bc}2>!SZw=&*#PCHM8B3}w+`|DRA@vyCC+XOWO#9%}ojn_6o4w*q(=WCLJ5dbbLsA4^NbbIO=1&sElIowh_G0wk@%HmS3VhdF z#Zryq=vvoUJ5?^k`GLWytqW}h_UimmLTE>wi*iV{FFH8z@du)~6`km+YY83xj?P{w zj-=t$M^~q9ZWulg!WeI-IUVWVg>f7%7=>sA#utcKG~aZ>ge!hlA9yc@5eb`I{idfe z*&WsDgTnaz%JULA3^dnh*OMr#Y=|3YZ2_58HkeA~>>|#fE0g(FAlI}@Gru+%ods`4nvqDd$zvq=UIx~>%obXtH6 z|6rR%3u=%~lb4_?J`Pf?{ZMt9AK?Do)ZKNVf*|SXM&>tU>h;C!$mkB;g`Mf&a3b}` z%)a1MJ5GpRMpkUQPsw_@;FCKJtgh;FLWV0F^lE93L3XxkkNqrXAR&N`#KKbwx3c7~ z5&Hw6$au)9^4cLtRCjx&mvs$FT5FcxdOHp!Z^BfxE~!5n9XCLuw2 z&PMzMH77-z6QxIX_Z1^YCmwWV|B%3$k}ct`@juk&Z%Mqybb@2Qkgq0Tq4GZ0J|@*r zf@DcH5f?b7GHXW`LM^){-*2F}Z3!y&47bb9EWm3shiEnJs40f*K~e~|@~%18{%BLB zi=Vx-1EXKWbJqGecRXn^_@isxA!7@Y#yFz_+YjS=2fAa*H`@xLt%uA_rD{;Lqm#1| zJLHTGPR>uSKofLgIA}ie%U5(ZynBz%ll$oE;)PrH@e6B=Nm4yk@3Jrsqwe!OFGv_) z$gM2z*)dGGGKJQ+iii<;!)%6G?qRY!zr4L{mx*ih%D7`Bb@sY8HznAm7$x9yFB4Ae za?%>YY5UCm@&}OfDs|&QVJ(pJXkh7F%@>g4oXsjetp>6ef;vqsnnCtqCF`3C79i`= zQ|>OeIFK0_&~lVG0v;R_DhsU`0U4|pZ(Ua50% zLDK2aq=y~UtLv&5B_;oS%2$DmlHy*y{(25)w0(#|60&kO=8Hi(E2PTLB*x7jfehg? z>I|ev$j&(_oiX?b5-#ny6g0>Tw{BG8-ZH!mij2kIHob#4pXioz?*+V}q($P-OtTm$ z8Pl-H|1}p9PiYV@oo9yIn!LCS%2*&lp({w&ntGU`&GDRz4Qh1A(eXqYRU=QF@jVY; z|63!oy?=j%^sBP{^`l5)3#JpY&BQ=u91A6>WRk+RQi3!=HqMcH=VUue-kQY*;wI84 qZo3B+J6F04I|kvkul+X@u3;2IVv!V{E32SG`j0l1^@SE26aOE2 Date: Thu, 24 Oct 2024 07:43:13 -0600 Subject: [PATCH 14/20] Add custom convergence file and automatic scaling --- test/tests/val-2c/gold/val-2c_delay_csv.csv | 402 +++++++++--------- test/tests/val-2c/gold/val-2c_delay_out.e | Bin 608728 -> 608728 bytes .../gold/val-2c_immediate_injection_csv.csv | 402 +++++++++--------- .../gold/val-2c_immediate_injection_out.e | Bin 604856 -> 604856 bytes test/tests/val-2c/tests | 2 + test/tests/val-2c/val-2c_base.i | 4 +- .../val-2c_immediate_injection_exodus.exodiff | 60 +++ 7 files changed, 467 insertions(+), 403 deletions(-) create mode 100644 test/tests/val-2c/val-2c_immediate_injection_exodus.exodiff diff --git a/test/tests/val-2c/gold/val-2c_delay_csv.csv b/test/tests/val-2c/gold/val-2c_delay_csv.csv index fce68b9c..f2b30bf6 100644 --- a/test/tests/val-2c/gold/val-2c_delay_csv.csv +++ b/test/tests/val-2c/gold/val-2c_delay_csv.csv @@ -1,203 +1,203 @@ time,h2o_enclosure_edge_concentration,h2o_enclosure_inventory,h2o_paint_inventory,ht_enclosure_edge_concentration,ht_enclosure_inventory,ht_paint_inventory,hto_enclosure_edge_concentration,hto_enclosure_inventory,hto_paint_inventory,t2_enclosure_edge_concentration,t2_enclosure_inventory,t2_paint_inventory,tritium_total_inventory 0,170675.93889282,4551358.3704753,0,0,0,0,0,0,0,0,0,0,0 -60,168701.1567321,4498667.9751875,7879165.5865298,4.316254089674e-10,1.151001090562e-08,1.2705704230108e-17,4.3162529365356e-10,1.1510007828857e-08,5.2827839109169e-13,0.59516150945451,15.870972860892,0.00048319149537064,31.742912127795 -126,166528.18006414,4440721.6252129,9762380.0060177,7.7894847786153e-09,2.077195876173e-07,1.3576497784105e-11,7.7260493814995e-09,2.0602666590313e-07,3.904123877762e-07,1.2454238621048,33.211301965447,0.0024411099558153,66.427486954977 -198.6,164287.47000772,4380971.8384033,10259276.493111,2.9967297928956e-08,7.9912792186172e-07,6.6053197390116e-11,2.9602630021438e-08,7.8939822002306e-07,1.4605682986224e-06,1.95375480882,52.100126930584,0.0055076381860713,104.2112721867 -278.46,161973.40471506,4319264.7055595,10472587.648562,7.9649775981938e-08,2.1239939698029e-06,2.0742293778831e-10,7.835330494508e-08,2.0894073543116e-06,3.8496453967079e-06,2.7239648852356,72.639062030064,0.0096366473560957,145.29740541809 -366.306,159563.05824655,4254989.6697469,10575347.175669,1.7567868326136e-07,4.6847647711487e-06,5.2517725500222e-10,1.7204094108355e-07,4.5877271368013e-06,8.4729701199501e-06,3.5602600317968,94.94026567415,0.014920193085877,189.91038948046 -462.9366,157045.25679418,4187849.1042228,10629215.777241,3.4506913126591e-07,9.2018432877439e-06,1.1636230328814e-09,3.3625594609771e-07,8.9667636505132e-06,1.6565683705092e-05,4.4670463612563,119.12123420296,0.021500476621676,238.28550409462 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