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OGS
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OGS
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<OpenGeoSysProject>
<meshes>
<mesh>cl_bulk.vtu</mesh>
<mesh>cl_ReactiveDomain.vtu</mesh>
</meshes>
<processes>
<process>
<name>hc</name>
<type>ComponentTransport</type>
<integration_order>2</integration_order>
<coupling_scheme>staggered</coupling_scheme>
<process_variables>
<concentration>C(4)</concentration>
<concentration>Ca</concentration>
<concentration>H</concentration>
<pressure>pressure</pressure>
</process_variables>
<specific_body_force>0</specific_body_force>
<chemically_induced_porosity_change>true</chemically_induced_porosity_change>
<secondary_variables>
<secondary_variable internal_name="darcy_velocity" output_name="darcy_velocity" />
</secondary_variables>
</process>
</processes>
<media>
<medium id="0">
<phases>
<phase>
<type>AqueousLiquid</type>
<components>
<component>
<name>C(4)</name>
<properties>
<property>
<name>pore_diffusion</name>
<type>Constant</type>
<value>0</value>
</property>
<property>
<name>retardation_factor</name>
<type>Constant</type>
<value>1</value>
</property>
<property>
<name>decay_rate</name>
<type>Parameter</type>
<parameter_name>decay</parameter_name>
</property>
</properties>
</component>
<component>
<name>Ca</name>
<properties>
<property>
<name>pore_diffusion</name>
<type>Constant</type>
<value>0</value>
</property>
<property>
<name>retardation_factor</name>
<type>Constant</type>
<value>1</value>
</property>
<property>
<name>decay_rate</name>
<type>Parameter</type>
<parameter_name>decay</parameter_name>
</property>
</properties>
</component>
<component>
<name>H</name>
<properties>
<property>
<name>pore_diffusion</name>
<type>Constant</type>
<value>1e-6</value>
</property>
<property>
<name>retardation_factor</name>
<type>Constant</type>
<value>1</value>
</property>
<property>
<name>decay_rate</name>
<type>Parameter</type>
<parameter_name>decay</parameter_name>
</property>
</properties>
</component>
</components>
<properties>
<property>
<name>density</name>
<type>Constant</type>
<value>1e3</value>
</property>
<property>
<name>viscosity</name>
<type>Constant</type>
<value>1e-3</value>
</property>
</properties>
</phase>
<phase>
<type>Solid</type>
<components>
<component>
<name>Calcite</name>
<properties>
<property>
<name>volume_fraction</name>
<type>Constant</type>
<value>5.54e-3</value>
</property>
<property>
<name>molar_volume</name>
<type>Constant</type>
<value>3.6934e-5</value>
</property>
</properties>
</component>
<component>
<name>CO2(g)</name>
<properties>
<property>
<name>molality</name>
<type>Constant</type>
<value>10</value>
</property>
</properties>
</component>
</components>
</phase>
</phases>
<properties>
<property>
<name>permeability</name>
<type>Parameter</type>
<parameter_name>kappa</parameter_name>
</property>
<property>
<name>porosity</name>
<type>Parameter</type>
<parameter_name>porosity</parameter_name>
</property>
<property>
<name>longitudinal_dispersivity</name>
<type>Constant</type>
<value>0</value>
</property>
<property>
<name>transversal_dispersivity</name>
<type>Constant</type>
<value>0</value>
</property>
</properties>
</medium>
</media>
<time_loop>
<include file="./01_timestepping.xml" />
<output>
<type>VTK</type>
<prefix>calcite_pwp</prefix>
<suffix>ts{:timestep}_t_{:time}</suffix>
<timesteps>
<pair>
<repeat>1</repeat>
<each_steps>1</each_steps>
</pair>
</timesteps>
<variables>
<variable>C(4)</variable>
<variable>Ca</variable>
<variable>H</variable>
<variable>pressure</variable>
<variable>darcy_velocity</variable>
</variables>
</output>
</time_loop>
<chemical_system chemical_solver="Phreeqc">
<mesh>cl_ReactiveDomain</mesh>
<linear_solver>general_linear_solver</linear_solver>
<database>phreeqc.dat</database>
<solution>
<temperature>10</temperature>
<pressure>1</pressure>
<pe>4</pe>
<components>
<component>C(4)</component>
<component>Ca</component>
</components>
<charge_balance>pH</charge_balance>
</solution>
<equilibrium_reactants>
<phase_component>
<name>CO2(g)</name>
<saturation_index>-1.5</saturation_index>
</phase_component>
</equilibrium_reactants>
<kinetic_reactants>
<kinetic_reactant>
<name>Calcite</name>
<parameters>1000 0.67</parameters>
</kinetic_reactant>
</kinetic_reactants>
<rates>
<rate>
<kinetic_reactant>Calcite</kinetic_reactant>
<expression>
<statement>REM PARM(2) = specific surface area of calcite, cm^2/mol calcite</statement>
<statement>REM PARM(3) = exponent for M/M0</statement>
<statement>si_cc = SI("Calcite")</statement>
<statement>IF (M < 0 and si_cc < 0) THEN GOTO 14</statement>
<statement>k1 = 10^(0.198 - 444.0 / TK )</statement>
<statement>k2 = 10^(2.84 - 2177.0 /TK )</statement>
<statement>k3 = 10^(-5.86 - 317.0 / TK)</statement>
<statement>IF TC < 25 THEN k3 = 10^(-5.86 - 317.0 / TK)</statement>
<statement>IF TC > 25 THEN k3 = 10^(-1.1 - 1737.0 / TK )</statement>
<statement>IF M0 > 0 THEN area = PARM(2)*M0*(M/M0)^PARM(3) ELSE area = PARM(2)*M</statement>
<statement>rate = area * (k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O"))</statement>
<statement>rate = rate * (1 - 10^(2/3*si_cc))</statement>
<statement>moles = rate * 0.001 * time # convert from mmol to mol</statement>
<statement>save moles</statement>
</expression>
</rate>
</rates>
<knobs>
<max_iter>100</max_iter>
<relative_convergence_tolerance>1e-12</relative_convergence_tolerance>
<tolerance>1e-15</tolerance>
<step_size>100</step_size>
<scaling>0</scaling>
</knobs>
</chemical_system>
<parameters>
<parameter>
<name>kappa</name>
<type>Constant</type>
<values>1.157e-12</values>
</parameter>
<parameter>
<name>porosity</name>
<type>Constant</type>
<value>0.15</value>
</parameter>
<parameter>
<name>retardation</name>
<type>Constant</type>
<value>1</value>
</parameter>
<parameter>
<name>decay</name>
<type>Constant</type>
<value>0</value>
</parameter>
<parameter>
<name>p0</name>
<type>Constant</type>
<value>1e5</value>
</parameter>
<parameter>
<name>c0_H</name>
<type>Constant</type>
<value>1e-6</value>
</parameter>
<parameter>
<name>c0_c4</name>
<type>Constant</type>
<value>1e-3</value>
</parameter>
<parameter>
<name>c0_ca</name>
<type>Constant</type>
<value>0</value>
</parameter>
<parameter>
<name>c_H</name>
<type>Constant</type>
<value>1e-6</value>
</parameter>
<parameter>
<name>c_Productd</name>
<type>Constant</type>
<value>0.00</value>
</parameter>
</parameters>
<process_variables>
<process_variable>
<name>pressure</name>
<components>1</components>
<order>1</order>
<initial_condition>p0</initial_condition>
<boundary_conditions />
</process_variable>
<process_variable>
<name>C(4)</name>
<components>1</components>
<order>1</order>
<initial_condition>c0_c4</initial_condition>
<boundary_conditions />
</process_variable>
<process_variable>
<name>Ca</name>
<components>1</components>
<order>1</order>
<initial_condition>c0_ca</initial_condition>
<boundary_conditions />
</process_variable>
<process_variable>
<name>H</name>
<components>1</components>
<order>1</order>
<initial_condition>c0_H</initial_condition>
<boundary_conditions />
</process_variable>
</process_variables>
<nonlinear_solvers>
<nonlinear_solver>
<name>basic_picard</name>
<type>Picard</type>
<max_iter>10</max_iter>
<linear_solver>general_linear_solver</linear_solver>
</nonlinear_solver>
</nonlinear_solvers>
<linear_solvers>
<linear_solver>
<name>general_linear_solver</name>
<eigen>
<solver_type>BiCGSTAB</solver_type>
<precon_type>ILUT</precon_type>
<max_iteration_step>10000</max_iteration_step>
<error_tolerance>1e-14</error_tolerance>
</eigen>
</linear_solver>
</linear_solvers>
<test_definition>
<vtkdiff>
<regex>calcite_pwp_ts_[0-9]*_t_[0-9]*.000000.vtu</regex>
<field>pressure</field>
<absolute_tolerance>1e-6</absolute_tolerance>
<relative_tolerance>1e-10</relative_tolerance>
</vtkdiff>
<vtkdiff>
<regex>calcite_pwp_ts_[0-9]*_t_[0-9]*.000000.vtu</regex>
<field>Ca</field>
<absolute_tolerance>1e-10</absolute_tolerance>
<relative_tolerance>1e-16</relative_tolerance>
</vtkdiff>
<vtkdiff>
<regex>calcite_pwp_ts_[0-9]*_t_[0-9]*.000000.vtu</regex>
<field>H</field>
<absolute_tolerance>1e-10</absolute_tolerance>
<relative_tolerance>1e-16</relative_tolerance>
</vtkdiff>
</test_definition>
</OpenGeoSysProject>
1.12.0