diff --git a/tests/reactmicp/binary/chloride/chloride.yml b/tests/reactmicp/binary/chloride/chloride.yml index da54ba4..90a2674 100644 --- a/tests/reactmicp/binary/chloride/chloride.yml +++ b/tests/reactmicp/binary/chloride/chloride.yml @@ -1,193 +1,213 @@ --- +vars: + int: + nbnodes: 25 + float: + nbnodes: 25 + plugins: to_load: - chloride_ups.so - chloride_vars.so logs: level: warning output: cerr configuration_logs: output: file file: conf_log_acc_carbo simulation: name: chloride output_prefix: chloride print_iter_info: true output_step: 3600 database: path: cemdata.yaml swap_components: - out: HCO3[-] in: CO2 - out: H[+] in: HO[-] - out: Al[3+] in: Al(OH)4[-] remove_half_cells: true list_solids_to_keep: # the solids phases at equilibrium to keep - - "Portlandite" - - "CSH,jennite" - - "CSH,tobermorite" - - "SiO2(am)" + #- "Portlandite" + #- "CSH,jennite" + #- "CSH,tobermorite" + #- "SiO2(am)" - "Calcite" - - "Al(OH)3(mic)" - - "C3AH6" - - "C4AH19" - - "C4AH13" - - "C2AH7_5" - - "CAH10" - - "Monosulfoaluminate" - - "Tricarboaluminate" - - "Monocarboaluminate" - - "Hemicarboaluminate" + #- "Al(OH)3(mic)" + #- "C3AH6" + #- "C4AH19" + #- "C4AH13" + #- "C2AH7_5" + #- "CAH10" + #- "Monosulfoaluminate" + #- "Tricarboaluminate" + #- "Monocarboaluminate" + #- "Hemicarboaluminate" # - "Straetlingite" - - "Gypsum" - - "Ettringite" + #- "Gypsum" + #- "Ettringite" # - "Thaumasite" - - "Friedels_salt" + #- "Friedels_salt" units: length: centimeter - quantity: moles + quantity: millimoles mesh: type: uniform_mesh uniform_mesh: - dx: 0.3 + dx: 3.0/24 section: 121.0*3.14 - nb_nodes: 10 + nb_nodes: nbnodes variables: type: plugin plugin_name: chloride_variables reactant_boxes: initial_condition: formulation: solution: amount: 0.3 unit: L/L aqueous: - label: NaCl amount: 1e-3 unit: mol/kg - label: NaOH - amount: 0.3 + amount: 0.2 unit: mol/kg - label: Ca(OH)2 amount: 0.02 unit: mol/kg #- label: CaSO4 # amount: 0.01 # unit: mol/kg solid_phases: #- label: Portlandite # amount: 0.10 # unit: cm^3 #- label: Monocarboaluminate # amount: 0.05 # unit: cm^3 #- label: Ettringite # amount: 0.10 # unit: cm^3 constraints: saturated_system: true inert_volume_fraction: 0.7 upstream: formulation: solution: amount: 1.0 unit: L/L aqueous: - label: NaCl amount: 0.5 unit: mol/kg - label: NaOH - amount: 0.03 + amount: 0.3 + unit: mol/kg + - label: Ca(OH)2 + amount: 0.00001 unit: mol/kg constraints: saturated_system: true downstream: formulation: solution: amount: 1.0 unit: L/L aqueous: - label: NaCl amount: 1e-3 unit: mol/kg - label: NaOH - amount: 0.03 + amount: 0.3 + unit: mol/kg + - label: Ca(OH)2 + amount: 0.00001 unit: mol/kg constraints: saturated_system: true potential: - upstream: 1.0 - downstream: 0.0 + upstream: 0.0 + downstream: 4.0 diffusion_coefficients: default: 1e-5 + default_aqueous: 1e-5 + Na[+]: 1.334e-5 + Cl[-]: 2.032e-5 + H[+]: 9.311e-5 + HO[-]: 5.273e-5 + boundary_conditions: - fixed_nodes: 0,9 + fixed_nodes: + - 0 + - nbnodes-1 constraints: default: saturated_system: true staggers: upscaling: type: plugin plugin_name: chloride_ups chemistry: type: equilibrium equilibrium_options: default: residual_tolerance: 1e-8 step_tolerance: 1e-14 maximum_step_length: 10.0 maximum_iterations: 200 maximum_step_maximum_iterations: 200 non_ideality_tolerance: 1e-14 non_ideality_maximum_iterations: 20 cutoff_total_concentration: 1e-14 restart_concentration: -4 restart_water_volume_fraction: 0.2 under_relaxation: 0.5 threshold_cycling_linesearch: 1e-7 threshold_condition_check: -1 reactmicp_options: residual_tolerance: 1e-4 good_enough_tolerance: 0.1 maximum_iterations: 100 step_tolerance: 1e-12 implicit_upscaling: true run: run_until: 30*24*3600 timestepper: - minimum_dt: 50 - maximum_dt: 50.0 - restart_dt: 50.0 + minimum_dt: 100.0 + maximum_dt: 100.0 + restart_dt: 100.0 lower_iterations_target: 2.1 reactmicp_output: database: chloride_db.yaml type: hdf5 file: chloride.hdf5 diff --git a/tests/reactmicp/binary/unsaturated/acc_carbo.yml b/tests/reactmicp/binary/unsaturated/acc_carbo.yml index 4a6ef9c..9c7c604 100644 --- a/tests/reactmicp/binary/unsaturated/acc_carbo.yml +++ b/tests/reactmicp/binary/unsaturated/acc_carbo.yml @@ -1,197 +1,197 @@ --- plugins: to_load: - acc_carbo_ups.so - acc_carbo_variables.so logs: level: warning output: cerr configuration_logs: output: file file: conf_log_acc_carbo database: path: cemdata.yaml swap_components: - out: HCO3[-] in: CO2 #- out: H[+] # in: HO[-] - out: Al[3+] in: Al(OH)4[-] remove_half_cells: true remove_sorbeds: true list_solids_to_keep: # the solids phases at equilibrium to keep - "Portlandite" - "CSH,jennite" - "CSH,tobermorite" - "SiO2(am)" - "Calcite" - "Al(OH)3(mic)" - "C3AH6" - "C3ASO_41H5_18" - "C3ASO_84H4_32" - "C4AH19" - "C4AH13" - "C2AH7_5" - "CAH10" - "Monosulfoaluminate" - "Tricarboaluminate" - "Monocarboaluminate" - "Hemicarboaluminate" # - "Straetlingite" - "Gypsum" - "Ettringite" # - "Thaumasite" units: length: centimeter quantity: millimoles mesh: type: uniform_mesh uniform_mesh: dx: 0.01 section: 5.0 nb_nodes: 50 variables: type: plugin plugin_name: acc_carbo_variables bc_p_co2: 1000 bc_p_h2o: 2000 scaling_sat: 1.0e3/18.3e-3*1e-3 scaling_aqueous: 1e-6 scaling_gas: 1e-6 boundary_conditions: #gas_nodes: 0 #fixed_nodes: 0 constraints: default: #charge_keeper: "H[+]" #charge_keeper: "HO[-]" conservation_water: true #inert_volume_fraction: 0.1 others: - name: carbonated fork_from: default nodes: 0 fixed_fugacity: - label_component: CO2 label_gas: CO2(g) amount: 0.01 staggers: upscaling: type: plugin plugin_name: acc_carbo_ups parameters: capillary_a: 37.5479e6 capillary_b: 2.1684 pv_sat: 3170 exp_r_l_d: 3.00 exp_i_g_d: 2.74 exp_r_g_d: 4.20 exp_r_l_k: 0.4191 k_0: 1.0e-21*1e4 d_0: 2.3e-13*1e4 phi_0: 0.25 chemistry: type: equilibrium equilibrium_options: default: residual_tolerance: 1e-10 step_tolerance: 1e-12 maximum_step_length: 1.0 maximum_iterations: 500 maximum_step_maximum_iterations: 500 non_ideality_tolerance: 1e-12 non_ideality_maximum_iterations: 20 cutoff_total_concentration: 1e-10 restart_concentration: -4 restart_water_volume_fraction: 0.5 under_relaxation: 0.5 threshold_cycling_linesearch: 1e-7 threshold_condition_check: -1 others: - name: carbonated fork_from: default nodes: 0 residual_tolerance: 1e-10 cutoff_total_concentration: 1e-14 transport: # general options #merge_saturation: true #merge_aqueous: true merge_saturation: false merge_aqueous: false # dfpm options default_options: residual_tolerance: 1e-8 step_tolerance: 1e-12 absolute_tolerance: 1e-14 threshold_stationary: 1e-6 quasi_newton: 1 #linesearch: strang linesearch: backtracking sparse_solver: QR saturation_options: threshold_stationary: 1e-6 maximum_step_length: 0.1 maximum_step_maximum_iterations: 500 maximum_iterations: 500 aqueous_options: residual_tolerance: 1e-8 step_tolerance: 1e-14 maximum_step_length: 10.0 maximum_step_maximum_iterations: 500 maximum_iterations: 500 gas_options: residual_tolerance: 1e-8 step_tolerance: 1e-14 maximum_step_length: 1000.0 maximum_step_maximum_iterations: 1000 maximum_iterations: 1000 reactmicp_options: residual_tolerance: 1e-3 good_enough_tolerance: 0.1 maximum_iterations: 100 step_tolerance: 1e-12 implicit_upscaling: true simulation: name: acc_carbo output_prefix: acc_carbo_ print_iter_info: true output_step: 3600 run: - run_until: 30*24*3600 + run_until: 0.01*24*3600 timestepper: minimum_dt: 1e-1 maximum_dt: 5.0 restart_dt: 1e-1 lower_iterations_target: 2.1 reactmicp_output: database: acc_carbo_db.yaml type: hdf5 file: acc_carbo.hdf5