idaholab · simopier · Feb 22, 2025 · Feb 10, 2025 · Feb 11, 2025 · Feb 13, 2025
diff --git a/doc/content/bib/tmap8.bib b/doc/content/bib/tmap8.bib
@@ -287,3 +287,25 @@ @article{li2010analytical
   year={2010},
   publisher={American Society of Civil Engineers}
 }
+
+@article{kizu2001co,
+  title={Co-permeation of deuterium and hydrogen through Pd},
+  author={Kizu, Kaname and Pisarev, Alexander and Tanabe, Tetsuo},
+  journal={Journal of nuclear materials},
+  volume={289},
+  number={3},
+  pages={291--302},
+  year={2001},
+  publisher={Elsevier}
+}
+
+@article{katz1960permeability,
+  title={Permeability and diffusivity of hydrogen through a palladium tube},
+  author={Katz, OM and Gulbransen, EA},
+  journal={Review of Scientific Instruments},
+  volume={31},
+  number={6},
+  pages={615--617},
+  year={1960},
+  publisher={American Institute of Physics}
+}
diff --git a/doc/content/verification_and_validation/figures/comparison_val-2e.py b/doc/content/verification_and_validation/figures/comparison_val-2e.py
@@ -0,0 +1 @@
+../../../../test/tests/val-2e/comparison_val-2e.py
diff --git a/doc/content/verification_and_validation/figures/val-2e_equipment_schematic.png b/doc/content/verification_and_validation/figures/val-2e_equipment_schematic.png
diff --git a/doc/content/verification_and_validation/index.md b/doc/content/verification_and_validation/index.md
@@ -51,3 +51,4 @@ TMAP8 also contains [example cases](examples/tmap_index.md), which showcase how
 | val-2b | [Diffusion Experiment in Beryllium](val-2b.md) |
 | val-2c | [Test Cell Release Experiment](val-2c.md)      |
 | val-2d | [Thermal Desorption Spectroscopy on Tungsten](val-2d.md) |
+| val-2e | [Co-permeation of H$_2$ and D$_2$ through Pd](val-2e.md) |
diff --git a/doc/content/verification_and_validation/val-2e.md b/doc/content/verification_and_validation/val-2e.md
diff --git a/test/tests/val-2e/comparison_val-2e.py b/test/tests/val-2e/comparison_val-2e.py
diff --git a/test/tests/val-2e/gold/experiment_mixture_D2.csv b/test/tests/val-2e/gold/experiment_mixture_D2.csv
@@ -0,0 +1,9 @@
+Pressure [Pa],Flux [mol/m^2/s]
+0.004524216780801966, 1.0021452340650378e-7
+0.009543936007219683, 3.024744477072597e-7
+0.020181302822182397, 0.0000013152516076740708
+0.05063429662262204, 0.000005530298399072939
+0.10148666410400967, 0.00001580286558514525
+0.20064074399563508, 0.000030048247009339013
+0.5065570349826607, 0.00006243221125096368
+0.9685644277381521, 0.00010229385426517369
diff --git a/test/tests/val-2e/gold/experiment_mixture_H2.csv b/test/tests/val-2e/gold/experiment_mixture_H2.csv
@@ -0,0 +1,9 @@
+Pressure [Pa],Flux [mol/m^2/s]
+0.004524216780801966, 0.000016166803744912416
+0.009543936007219683, 0.00001511692005263664
+0.020181302822182397, 0.00001335726025542993
+0.05063429662262204, 0.00001146281130068396
+0.10148666410400967, 0.000010206576599745438
+0.20064074399563508, 0.000008518344580100988
+0.5065570349826607, 0.00000818067037762332
+0.9685644277381521, 0.000007885899693103643
diff --git a/test/tests/val-2e/gold/experiment_mixture_HD.csv b/test/tests/val-2e/gold/experiment_mixture_HD.csv
@@ -0,0 +1,9 @@
+Pressure [Pa],Flux [mol/m^2/s]
+0.004524216780801966, 0.000002818483593315244
+0.009543936007219683, 0.000005106005498112279
+0.020181302822182397, 0.000010042054016459564
+0.05063429662262204, 0.00001422257161865392
+0.10148666410400967, 0.00002414424958172987
+0.20064074399563508, 0.00003499241701722998
+0.5065570349826607, 0.00004774417882543832
+0.9685644277381521, 0.00005610373559038218
diff --git a/test/tests/val-2e/gold/experiment_thick_825K.csv b/test/tests/val-2e/gold/experiment_thick_825K.csv
@@ -0,0 +1,14 @@
+Pressure [Pa],Flux [mol/m^2/s]
+0.00025187096604994995, 4.1669071191580695e-8
+0.0006024670878789285, 1.0076403360649629e-7
+0.0013000864451623367, 2.2048939031166577e-7
+0.0026600460054627072, 4.4690988889173473e-7
+0.007205366617339495, 0.0000012608080007769607
+0.014432095191314873, 0.000002358452741876647
+0.026904699060306493, 0.00000391242350655847
+0.06523592779765103, 0.00000902350274837349
+0.12125980505922447, 0.000015105368429667453
+0.30287960219682436, 0.00003058623999675382
+0.786652200915388, 0.00006728861195174498
+1.6308796662254377, 0.00010944721752538247
+3.346249117973162, 0.00019943803510445436
diff --git a/test/tests/val-2e/gold/experiment_thin_825K.csv b/test/tests/val-2e/gold/experiment_thin_825K.csv
@@ -0,0 +1,14 @@
+Pressure [Pa],Flux [mol/m^2/s]
+0.0002416910178739083, 1.2200612799523452e-7
+0.0005540899625183756, 2.2697495080063419e-7
+0.002558628599014938, 8.547185968699137e-7
+0.007158267277180123, 0.000002426195242477441
+0.01334145188049612, 0.000004412188025353658
+0.027154478917097786, 0.000008404409530476977
+0.06450496803903671, 0.000017856843040052643
+0.06450496803903671, 0.000017856843040052643
+0.122356383049439, 0.000032141100248366645
+0.305636827730252, 0.00005569775468853237
+0.7920170027376378, 0.00011852656979112164
+1.6094362804002411, 0.00020815045604912088
+3.3550520753894255, 0.0003639512294750235
diff --git a/test/tests/val-2e/gold/experiment_thin_865K.csv b/test/tests/val-2e/gold/experiment_thin_865K.csv
@@ -0,0 +1,12 @@
+Pressure [Pa],Flux [mol/m^2/s]
+0.0012373183982408427, 5.005117047364166e-7
+0.0025759243252609612, 0.0000013257916186586545
+0.007221709215138166, 0.0000028169085231215905
+0.01323134639087021, 0.00000520072015970521
+0.027012385245199815, 0.000011037605079022432
+0.06521648398262139, 0.00002194307189507736
+0.12112974446851635, 0.000038144812206228325
+0.30389251627486413, 0.00006694304551247713
+0.7867460063528895, 0.00015552294551086454
+1.609820142228338, 0.00026025843121689355
+3.351487053249286, 0.0004598238033786746
diff --git a/test/tests/val-2e/gold/val-2ea_out.csv b/test/tests/val-2e/gold/val-2ea_out.csv
diff --git a/test/tests/val-2e/gold/val-2ea_out.e b/test/tests/val-2e/gold/val-2ea_out.e
diff --git a/test/tests/val-2e/gold/val-2eb_out.csv b/test/tests/val-2e/gold/val-2eb_out.csv
diff --git a/test/tests/val-2e/gold/val-2eb_out.e b/test/tests/val-2e/gold/val-2eb_out.e
diff --git a/test/tests/val-2e/gold/val-2ec_out.csv b/test/tests/val-2e/gold/val-2ec_out.csv
diff --git a/test/tests/val-2e/gold/val-2ec_out.e b/test/tests/val-2e/gold/val-2ec_out.e
diff --git a/test/tests/val-2e/gold/val-2ed_out.csv b/test/tests/val-2e/gold/val-2ed_out.csv
diff --git a/test/tests/val-2e/gold/val-2ed_out.e b/test/tests/val-2e/gold/val-2ed_out.e
diff --git a/test/tests/val-2e/gold/val-2ee_out.csv b/test/tests/val-2e/gold/val-2ee_out.csv
diff --git a/test/tests/val-2e/gold/val-2ee_out.e b/test/tests/val-2e/gold/val-2ee_out.e
diff --git a/test/tests/val-2e/parameters_deuterium_gas.params b/test/tests/val-2e/parameters_deuterium_gas.params
@@ -0,0 +1,8 @@
+# Physical Constants
+# Note that we do NOT use the same number of digits as in TMAP7.
+# This is to be consistent with PhysicalConstant.h
+kb = '${units 1.380649e-23 J/K}' # Boltzmann constant
+R = '${units 8.31446261815324 J/mol/K}' # Gas constant
+
+# Model data used in TMAP7 case
+temperature = '${units 825 K}'
diff --git a/test/tests/val-2e/parameters_three_gases.params b/test/tests/val-2e/parameters_three_gases.params
@@ -0,0 +1,8 @@
+# Physical Constants
+# Note that we do NOT use the same number of digits as in TMAP7.
+# This is to be consistent with PhysicalConstant.h
+kb = '${units 1.380649e-23 J/K}' # Boltzmann constant
+R = '${units 8.31446261815324 J/mol/K}' # Gas constant
+
+# Model data used in TMAP7 case
+temperature = '${units 870 K}'
diff --git a/test/tests/val-2e/tests b/test/tests/val-2e/tests
@@ -0,0 +1,80 @@
+[Tests]
+  design = 'MatReaction.md MatBodyForce.md EquilibriumBC.md MatNeumannBC.md'
+  verification = 'val-2e.md'
+  issues = '#12'
+  [val-2ea_csvdiff]
+    type = CSVDiff
+    input = val-2ea.i
+    csvdiff = val-2ea_out.csv
+    requirement = 'The system shall be able to model permeation of Deuterium from a 0.05 mm thick membrane at 825 K to generate CSV data for use in comparisons with the experimental data.'
+  []
+  [val-2ea]
+    type = Exodiff
+    input = val-2ea.i
+    should_execute = False  # this test relies on the output files from val-2ea_csvdiff, so it shouldn't be run twice
+    exodiff = val-2ea_out.e
+    requirement = 'The system shall be able to model permeation of Deuterium from a 0.05 mm thick membrane at 825 K.'
+  []
+  [val-2eb_csvdiff]
+    type = CSVDiff
+    input = val-2ea.i
+    csvdiff = val-2eb_out.csv
+    cli_args = 'slab_thickness="${units 2.5e-5 m -> mum}" file_name="val-2eb_out"'
+    requirement = 'The system shall be able to model permeation of Deuterium from a 0.025 mm thin membrane at 825 K to generate CSV data for use in comparisons with the experimental data.'
+  []
+  [val-2eb]
+    type = Exodiff
+    input = val-2ea.i
+    should_execute = False  # this test relies on the output files from val-2eb_csvdiff, so it shouldn't be run twice
+    exodiff = val-2eb_out.e
+    cli_args = 'slab_thickness="${units 2.5e-5 m -> mum}" file_name="val-2eb_out"'
+    requirement = 'The system shall be able to model permeation of Deuterium from a 0.025 mm thin membrane at 825 K.'
+  []
+  [val-2ec_csvdiff]
+    type = CSVDiff
+    input = val-2ea.i
+    csvdiff = val-2ec_out.csv
+    cli_args = 'temperature="${units 865 K}" slab_thickness="${units 2.5e-5 m -> mum}" file_name="val-2ec_out"'
+    requirement = 'The system shall be able to model permeation of Deuterium from a 0.025 mm thin membrane at 865 K to generate CSV data for use in comparisons with the experimental data.'
+  []
+  [val-2ec]
+    type = Exodiff
+    input = val-2ea.i
+    should_execute = False  # this test relies on the output files from val-2ec_csvdiff, so it shouldn't be run twice
+    exodiff = val-2ec_out.e
+    cli_args = 'temperature="${units 865 K}" slab_thickness="${units 2.5e-5 m -> mum}" file_name="val-2ec_out"'
+    requirement = 'The system shall be able to model permeation of Deuterium from a 0.025 mm thin membrane at 865 K and generate an exodus file.'
+  []
+  [val-2ed_csvdiff]
+    type = CSVDiff
+    input = val-2ed.i
+    csvdiff = val-2ed_out.csv
+    requirement = 'The system shall be able to model permeation of mixture gas from a 0.025 mm thin membrane at 870 K using lawdep boundary conditions to generate CSV data for use in comparisons with the experimental data.'
+  []
+  [val-2ed]
+    type = Exodiff
+    input = val-2ed.i
+    should_execute = False  # this test relies on the output files from val-2ed_csvdiff, so it shouldn't be run twice
+    exodiff = val-2ed_out.e
+    requirement = 'The system shall be able to model permeation of mixture gas with chemical reaction from a  0.025 mm thin membrane at 870 K using lawdep boundary conditions and generate an exodus file.'
+  []
+  [val-2ee_csvdiff]
+    type = CSVDiff
+    input = val-2ee.i
+    csvdiff = val-2ee_out.csv
+    requirement = 'The system shall be able to model permeation of mixture gas from a 0.025 mm thin membrane at 870 K using ratedep boundary conditions to generate CSV data for use in comparisons with the experimental data.'
+  []
+  [val-2ee]
+    type = Exodiff
+    input = val-2ee.i
+    should_execute = False  # this test relies on the output files from val-2ee_csvdiff, so it shouldn't be run twice
+    exodiff = val-2ee_out.e
+    requirement = 'The system shall be able to model permeation of mixture gas with chemical reaction from a 0.025 mm thin membrane at 870 K using ratedep boundary conditions and generate an exodus file.'
+  []
+  [ver-2e_comparison]
+    type = RunCommand
+    command = 'python3 comparison_val-2e.py'
+    requirement = 'The system shall be able to generate comparison plots between the analytical solution and experimental data of validation case 2e, modeling the permeation of Deuterium from a membrane.'
+    required_python_packages = 'matplotlib numpy pandas os'
+  []
+[]
diff --git a/test/tests/val-2e/val-2e_base.i b/test/tests/val-2e/val-2e_base.i
@@ -0,0 +1,185 @@
+# Base input file for Validation Problem #2ea #2eb #2ec #2ed #2ee
+# Include [Mesh], [Problem], [Kernels] for D2 and D, [Materials] for D,
+# [Postprocessors] for D2 and D, [Debug], [Preconditioning],
+# [Executioner] and [Outputs] blocks
+
+# This input file is not meant to run on its own and is included in case-specific input files.
+
+# Enclosure data used in TMAP7 case
+surface_area = '${units 1.8e-4 m^2 -> mum^2}'
+pressure_enclosure4 = '${units 1e-10 Pa}'
+volume_enclosure = '${units 0.005 m^3 -> mum^3}'
+flow_rate = '${units 0.1 m^3/s -> mum^3/s}'
+flow_rate_by_V = '${fparse flow_rate / volume_enclosure}'
+
+# Diffusion data used in TMAP7 case
+diffusivity_pre_D = '${units 2.636e-4 m^2/s -> mum^2/s}'
+diffusivity_energy_D = '${units ${fparse 1315.8 * R} J/mol}'
+
+# Modeling data used in current case
+num_node = 20 # -
+concentration_to_pressure_conversion_factor = '${units ${fparse kb*temperature} Pa*m^3 -> Pa*mum^3}'
+
+[Mesh]
+  [generated]
+    type = GeneratedMeshGenerator
+    dim = 1
+    nx = '${num_node}'
+    xmax = '${slab_thickness}'
+  []
+[]
+
+[Problem]
+  type = ReferenceResidualProblem
+  reference_vector = 'ref'
+  extra_tag_vectors = 'ref'
+[]
+
+[Kernels]
+  # Gas flow kernels
+  # Equation for D2 in enclosure upstream
+  [timeDerivative_upstream_D2]
+    type = ADTimeDerivative
+    variable = D2_pressure_upstream
+    extra_vector_tags = 'ref'
+  []
+  [MatReaction_upstream_D2_influx_5]
+    type = ADMatReaction
+    variable = D2_pressure_upstream
+    v = 'D2_pressure_enclosure5'
+    reaction_rate = ${flow_rate_by_V}
+    extra_vector_tags = 'ref'
+  []
+  [MatReaction_upstream_D2_influx_1]
+    type = ADMatReaction
+    variable = D2_pressure_upstream
+    v = 'D2_pressure_enclosure1'
+    reaction_rate = ${flow_rate_by_V}
+    extra_vector_tags = 'ref'
+  []
+  [MatReaction_upstream_D2_outflux_4]
+    type = ADMatReaction
+    variable = D2_pressure_upstream
+    v = 'D2_pressure_upstream'
+    reaction_rate = -${flow_rate_by_V}
+    extra_vector_tags = 'ref'
+  []
+  # Equation for enclosure downstream
+  [timeDerivative_D2_downstream]
+    type = ADTimeDerivative
+    variable = D2_pressure_downstream
+    extra_vector_tags = 'ref'
+  []
+  [MatReaction_downstream_D2_influx_1]
+    type = ADMatReaction
+    variable = D2_pressure_downstream
+    v = 'D2_pressure_enclosure1'
+    reaction_rate = ${flow_rate_by_V}
+    extra_vector_tags = 'ref'
+  []
+  [MatReaction_downstream_D2_outflux_4]
+    type = ADMatReaction
+    variable = D2_pressure_downstream
+    v = 'D2_pressure_downstream'
+    reaction_rate = -${flow_rate_by_V}
+    extra_vector_tags = 'ref'
+  []
+
+  # Diffusion kernels
+  [timeDerivative_diffusion_D]
+    type = ADTimeDerivative
+    variable = D_concentration
+    extra_vector_tags = 'ref'
+  []
+  [MatDiffusion_diffusion_D]
+    type = ADMatDiffusion
+    variable = D_concentration
+    diffusivity = diffusivity_D
+    extra_vector_tags = 'ref'
+  []
+[]
+
+[Materials]
+  [diffusivity_D]
+    type = ADParsedMaterial
+    property_name = 'diffusivity_D'
+    expression = '${diffusivity_pre_D} * exp( - ${diffusivity_energy_D} / ${R} / ${temperature})'
+  []
+[]
+
+[Postprocessors]
+  # Pressure
+  [pressure_upstream_D2]
+    type = SideAverageValue
+    variable = D2_pressure_upstream
+    boundary = right
+  []
+  [pressure_downstream_D2]
+    type = SideAverageValue
+    variable = D2_pressure_downstream
+    boundary = left
+  []
+  # Flux
+  [flux_surface_right_D]
+    type = SideDiffusiveFluxIntegral
+    variable = D_concentration
+    diffusivity = diffusivity_D_nonAD
+    boundary = 'right'
+    execute_on = 'initial timestep_end'
+    outputs = 'console csv exodus'
+  []
+  [flux_surface_left_D]
+    type = SideDiffusiveFluxIntegral
+    variable = D_concentration
+    diffusivity = diffusivity_D_nonAD
+    boundary = 'left'
+    execute_on = 'initial timestep_end'
+    outputs = 'console csv exodus'
+  []
+[]
+
+[Debug]
+  show_var_residual_norms = true
+[]
+
+[Preconditioning]
+  [smp]
+    type = SMP
+    full = true
+  []
+[]
+
+[Executioner]
+  type = Transient
+  scheme = bdf2
+  solve_type = 'NEWTON'
+  petsc_options_iname = '-pc_type'
+  petsc_options_value = 'lu'
+  automatic_scaling = true
+  compute_scaling_once = true
+  line_search = none
+  nl_rel_tol = 1e-10
+  nl_abs_tol = 1e-10
+  dtmax = 5
+  end_time = ${simulation_time}
+  nl_max_its = 15
+  [TimeStepper]
+    type = IterationAdaptiveDT
+    dt = 0.01
+    optimal_iterations = 12
+    iteration_window = 1
+    growth_factor = 1.1
+    cutback_factor = 0.9
+    cutback_factor_at_failure = 0.9
+  []
+[]
+
+[Outputs]
+  file_base = ${file_name}
+  exodus = true
+  perf_graph = true
+  [csv]
+    type = CSV
+    execute_on = 'initial timestep_end'
+  []
+[]
Original file line number	Diff line number	Diff line change
		@@ -0,0 +1 @@
		../../../../test/tests/val-2e/comparison_val-2e.py