From 195248174f412ed5c7055d53e8462cf17c428789 Mon Sep 17 00:00:00 2001
From: Jaime Garibay <jaimegaribay.1@gmail.com>
Date: Thu, 27 May 2021 17:25:38 +0200
Subject: [PATCH] [T/docs] Added test and documentation
---
.../CreateChemicalSolverInterface.cpp | 10 +-
ChemistryLib/PhreeqcIO.cpp | 23 +-
ChemistryLib/PhreeqcIO.h | 6 +-
ChemistryLib/PhreeqcIOData/CreateExchange.cpp | 20 +-
ChemistryLib/PhreeqcIOData/CreateExchange.h | 4 +-
ChemistryLib/PhreeqcIOData/Exchange.cpp | 4 +-
ChemistryLib/PhreeqcIOData/Exchange.h | 15 +-
.../exchange/exchange_site/i_exchange_site.md | 1 +
.../exchange_site/t_ion_exchanging_species.md | 1 +
.../exchange/exchange_site/t_molality.md | 1 +
.../chemical_system/exchange/i_exchange.md | 1 +
ProcessLib/ComponentTransport/Tests.cmake | 1 +
.../ReactiveDomain_exchange.vtu | 25 +
.../CationExchange/exchange.prj | 695 +++++++
.../CationExchange/exchange.vtu | 23 +
.../exchangeOutput_ts_0_t_0.000000.vtu | 36 +
.../exchangeOutput_ts_100_t_18000.000000.vtu | 36 +
.../exchangeOutput_ts_200_t_36000.000000.vtu | 36 +
.../exchangeOutput_ts_300_t_54000.000000.vtu | 36 +
.../exchangeOutput_ts_400_t_72000.000000.vtu | 36 +
.../CationExchange/exchange_downstream.vtu | 24 +
.../CationExchange/exchange_upstream.vtu | 24 +
.../CationExchange/phreeqc.dat | 1837 +++++++++++++++++
.../reactive-transport/exchange/exchange.md | 35 +
.../reactive-transport/exchange/fig1.png | Bin 0 -> 29755 bytes
.../reactive-transport/exchange/fig2.png | Bin 0 -> 330697 bytes
26 files changed, 2889 insertions(+), 41 deletions(-)
create mode 100644 Documentation/ProjectFile/prj/chemical_system/exchange/exchange_site/i_exchange_site.md
create mode 100644 Documentation/ProjectFile/prj/chemical_system/exchange/exchange_site/t_ion_exchanging_species.md
create mode 100644 Documentation/ProjectFile/prj/chemical_system/exchange/exchange_site/t_molality.md
create mode 100644 Documentation/ProjectFile/prj/chemical_system/exchange/i_exchange.md
create mode 100644 Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/ReactiveDomain_exchange.vtu
create mode 100644 Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/exchange.prj
create mode 100644 Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/exchange.vtu
create mode 100644 Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/exchangeOutput_ts_0_t_0.000000.vtu
create mode 100644 Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/exchangeOutput_ts_100_t_18000.000000.vtu
create mode 100644 Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/exchangeOutput_ts_200_t_36000.000000.vtu
create mode 100644 Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/exchangeOutput_ts_300_t_54000.000000.vtu
create mode 100644 Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/exchangeOutput_ts_400_t_72000.000000.vtu
create mode 100644 Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/exchange_downstream.vtu
create mode 100644 Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/exchange_upstream.vtu
create mode 100644 Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/phreeqc.dat
create mode 100644 web/content/docs/benchmarks/reactive-transport/exchange/exchange.md
create mode 100644 web/content/docs/benchmarks/reactive-transport/exchange/fig1.png
create mode 100644 web/content/docs/benchmarks/reactive-transport/exchange/fig2.png
diff --git a/ChemistryLib/CreateChemicalSolverInterface.cpp b/ChemistryLib/CreateChemicalSolverInterface.cpp
index a98eb8681fc..448f87e5948 100644
--- a/ChemistryLib/CreateChemicalSolverInterface.cpp
+++ b/ChemistryLib/CreateChemicalSolverInterface.cpp
@@ -74,8 +74,7 @@ createChemicalSolverInterface<ChemicalSolver::Phreeqc>(
// Find and extract mesh from the list of meshes.
auto const& mesh = *BaseLib::findElementOrError(
std::begin(meshes), std::end(meshes),
- [&mesh_name](auto const& mesh)
- {
+ [&mesh_name](auto const& mesh) {
assert(mesh != nullptr);
return mesh->getName() == mesh_name;
},
@@ -110,6 +109,13 @@ createChemicalSolverInterface<ChemicalSolver::Phreeqc>(
output_directory,
BaseLib::extractBaseNameWithoutExtension(config.getProjectFileName()));
+ if (!surface.empty() && !exchange.empty())
+ {
+ OGS_FATAL(
+ "Using surface and exchange reactions simultaneously is not "
+ "supported at the moment");
+ }
+
auto dump = surface.empty() && exchange.empty()
? nullptr
: std::make_unique<PhreeqcIOData::Dump>(project_file_name);
diff --git a/ChemistryLib/PhreeqcIO.cpp b/ChemistryLib/PhreeqcIO.cpp
index 49e54b09724..f48e3b39398 100644
--- a/ChemistryLib/PhreeqcIO.cpp
+++ b/ChemistryLib/PhreeqcIO.cpp
@@ -243,7 +243,7 @@ PhreeqcIO::PhreeqcIO(std::string const& project_file_name,
std::unique_ptr<ChemicalSystem>&& chemical_system,
std::vector<ReactionRate>&& reaction_rates,
std::vector<SurfaceSite>&& surface,
- std::vector<Exchange>&& exchange,
+ std::vector<ExchangeSite>&& exchange,
std::unique_ptr<UserPunch>&& user_punch,
std::unique_ptr<Output>&& output,
std::unique_ptr<Dump>&& dump,
@@ -512,7 +512,7 @@ std::ostream& operator<<(std::ostream& os, PhreeqcIO const& phreeqc_io)
if (!exchange.empty())
{
os << "EXCHANGE " << chemical_system_id + 1 << "\n";
- std::size_t aqueous_solution_id =
+ std::size_t const aqueous_solution_id =
dump->aqueous_solutions_prev.empty()
? chemical_system_id + 1
: phreeqc_io._num_chemical_systems + chemical_system_id + 1;
@@ -583,22 +583,15 @@ std::istream& operator>>(std::istream& in, PhreeqcIO& phreeqc_io)
auto const& surface = phreeqc_io._surface;
auto const& exchange = phreeqc_io._exchange;
- int const reaction_case = !surface.empty() + !exchange.empty();
- int num_skipped_lines;
-
- switch (reaction_case)
+ if (!surface.empty() && !exchange.empty())
{
- case 0:
- num_skipped_lines = 1;
- break;
- case 1:
- num_skipped_lines = 2;
- break;
- case 2:
- num_skipped_lines = 3;
- break;
+ OGS_FATAL(
+ "Using surface and exchange reactions simultaneously is not "
+ "supported at the moment");
}
+ int const num_skipped_lines = surface.empty() && exchange.empty() ? 1 : 2;
+
auto& equilibrium_reactants =
phreeqc_io._chemical_system->equilibrium_reactants;
auto& kinetic_reactants = phreeqc_io._chemical_system->kinetic_reactants;
diff --git a/ChemistryLib/PhreeqcIO.h b/ChemistryLib/PhreeqcIO.h
index 7cfe9f48ead..dc73f5fa138 100644
--- a/ChemistryLib/PhreeqcIO.h
+++ b/ChemistryLib/PhreeqcIO.h
@@ -28,7 +28,7 @@ struct ChemicalSystem;
struct ReactionRate;
struct Output;
struct SurfaceSite;
-struct Exchange;
+struct ExchangeSite;
struct Dump;
struct UserPunch;
@@ -40,7 +40,7 @@ public:
std::unique_ptr<ChemicalSystem>&& chemical_system,
std::vector<ReactionRate>&& reaction_rates,
std::vector<SurfaceSite>&& surface,
- std::vector<Exchange>&& exchange,
+ std::vector<ExchangeSite>&& exchange,
std::unique_ptr<UserPunch>&& user_punch,
std::unique_ptr<Output>&& output,
std::unique_ptr<Dump>&& dump,
@@ -109,7 +109,7 @@ private:
std::unique_ptr<ChemicalSystem> _chemical_system;
std::vector<ReactionRate> const _reaction_rates;
std::vector<SurfaceSite> const _surface;
- std::vector<Exchange> const _exchange;
+ std::vector<ExchangeSite> const _exchange;
std::unique_ptr<UserPunch> _user_punch;
std::unique_ptr<Output> const _output;
std::unique_ptr<Dump> const _dump;
diff --git a/ChemistryLib/PhreeqcIOData/CreateExchange.cpp b/ChemistryLib/PhreeqcIOData/CreateExchange.cpp
index 15bab28b168..a51962314b3 100644
--- a/ChemistryLib/PhreeqcIOData/CreateExchange.cpp
+++ b/ChemistryLib/PhreeqcIOData/CreateExchange.cpp
@@ -8,7 +8,7 @@
*
*/
-#include <optional>
+#include "CreateExchange.h"
#include "BaseLib/ConfigTree.h"
#include "Exchange.h"
@@ -17,7 +17,7 @@ namespace ChemistryLib
{
namespace PhreeqcIOData
{
-std::vector<Exchange> createExchange(
+std::vector<ExchangeSite> createExchange(
std::optional<BaseLib::ConfigTree> const& config)
{
if (!config)
@@ -25,20 +25,20 @@ std::vector<Exchange> createExchange(
return {};
}
- std::vector<Exchange> exchange;
+ std::vector<ExchangeSite> exchange;
for (auto const& site_config :
- //! \ogs_file_param{prj__chemical_system__exchange_assemblage}
- config->getConfigSubtreeList("exchange_assemblage"))
+ //! \ogs_file_param{prj__chemical_system__exchange__exchange_site}
+ config->getConfigSubtreeList("exchange_site"))
{
- //! \ogs_file_param{prj__chemical_system__exchange_assemblage__name}
- auto name = site_config.getConfigParameter<std::string>("name");
+ //! \ogs_file_param{prj__chemical_system__exchange__exchange_site__ion_exchanging_species}
+ auto name = site_config.getConfigParameter<std::string>(
+ "ion_exchanging_species");
auto const molality =
- //! \ogs_file_param{prj__chemical_system__exchange_assemblage__molality}
+ //! \ogs_file_param{prj__chemical_system__exchange__exchange_site__molality}
site_config.getConfigParameter<double>("molality");
- exchange.emplace_back(
- std::move(name), molality);
+ exchange.emplace_back(std::move(name), molality);
}
return exchange;
diff --git a/ChemistryLib/PhreeqcIOData/CreateExchange.h b/ChemistryLib/PhreeqcIOData/CreateExchange.h
index 447527cde1b..4fdbb9fc9a2 100644
--- a/ChemistryLib/PhreeqcIOData/CreateExchange.h
+++ b/ChemistryLib/PhreeqcIOData/CreateExchange.h
@@ -22,9 +22,9 @@ namespace ChemistryLib
{
namespace PhreeqcIOData
{
-struct Exchange;
+struct ExchangeSite;
-std::vector<Exchange> createExchange(
+std::vector<ExchangeSite> createExchange(
std::optional<BaseLib::ConfigTree> const& config);
} // namespace PhreeqcIOData
} // namespace ChemistryLib
diff --git a/ChemistryLib/PhreeqcIOData/Exchange.cpp b/ChemistryLib/PhreeqcIOData/Exchange.cpp
index 55613206891..ac7786785a3 100644
--- a/ChemistryLib/PhreeqcIOData/Exchange.cpp
+++ b/ChemistryLib/PhreeqcIOData/Exchange.cpp
@@ -16,9 +16,9 @@ namespace ChemistryLib
{
namespace PhreeqcIOData
{
-std::ostream& operator<<(std::ostream& os, Exchange const& exchange_assemblage)
+std::ostream& operator<<(std::ostream& os, ExchangeSite const& exchange_site)
{
- os << exchange_assemblage.name << " " << exchange_assemblage.molality << "\n";
+ os << exchange_site.ion_exchanging_species << " " << exchange_site.molality << "\n";
return os;
}
diff --git a/ChemistryLib/PhreeqcIOData/Exchange.h b/ChemistryLib/PhreeqcIOData/Exchange.h
index f8eaa7008d7..ed591c95f0e 100644
--- a/ChemistryLib/PhreeqcIOData/Exchange.h
+++ b/ChemistryLib/PhreeqcIOData/Exchange.h
@@ -22,18 +22,19 @@ namespace ChemistryLib
{
namespace PhreeqcIOData
{
-struct Exchange
+struct ExchangeSite
{
- Exchange(std::string name_, double const molality_)
- : name(std::move(name_)), molality(molality_)
+ ExchangeSite(std::string ion_exchanging_species_, double const molality_)
+ : ion_exchanging_species(std::move(ion_exchanging_species_)),
+ molality(molality_)
{
}
- friend std::ostream& operator<<(std::ostream& os,
- Exchange const& exchange_assemblage);
-
- std::string const name;
+ std::string const ion_exchanging_species;
double const molality;
};
+
+std::ostream& operator<<(std::ostream& os, ExchangeSite const& exchange_site);
+
} // namespace PhreeqcIOData
} // namespace ChemistryLib
diff --git a/Documentation/ProjectFile/prj/chemical_system/exchange/exchange_site/i_exchange_site.md b/Documentation/ProjectFile/prj/chemical_system/exchange/exchange_site/i_exchange_site.md
new file mode 100644
index 00000000000..f9d1114bfe9
--- /dev/null
+++ b/Documentation/ProjectFile/prj/chemical_system/exchange/exchange_site/i_exchange_site.md
@@ -0,0 +1 @@
+Defines an exchange site.
\ No newline at end of file
diff --git a/Documentation/ProjectFile/prj/chemical_system/exchange/exchange_site/t_ion_exchanging_species.md b/Documentation/ProjectFile/prj/chemical_system/exchange/exchange_site/t_ion_exchanging_species.md
new file mode 100644
index 00000000000..bae20a715df
--- /dev/null
+++ b/Documentation/ProjectFile/prj/chemical_system/exchange/exchange_site/t_ion_exchanging_species.md
@@ -0,0 +1 @@
+This keyword is used to input the species of the exchange site. When using the Phreeqc chemical solver, the species should be defined in the EXCHANGE_MASTER_SPECIES keyword in the database.
\ No newline at end of file
diff --git a/Documentation/ProjectFile/prj/chemical_system/exchange/exchange_site/t_molality.md b/Documentation/ProjectFile/prj/chemical_system/exchange/exchange_site/t_molality.md
new file mode 100644
index 00000000000..5f1ab418601
--- /dev/null
+++ b/Documentation/ProjectFile/prj/chemical_system/exchange/exchange_site/t_molality.md
@@ -0,0 +1 @@
+This keyword is used to input the amount (mol/kg of water) of the exchange site.
\ No newline at end of file
diff --git a/Documentation/ProjectFile/prj/chemical_system/exchange/i_exchange.md b/Documentation/ProjectFile/prj/chemical_system/exchange/i_exchange.md
new file mode 100644
index 00000000000..f6dd4d82f5a
--- /dev/null
+++ b/Documentation/ProjectFile/prj/chemical_system/exchange/i_exchange.md
@@ -0,0 +1 @@
+This keyword is used to define the amount and composition of a number of exchange sites.
\ No newline at end of file
diff --git a/ProcessLib/ComponentTransport/Tests.cmake b/ProcessLib/ComponentTransport/Tests.cmake
index 12c91663577..4322142a7ca 100644
--- a/ProcessLib/ComponentTransport/Tests.cmake
+++ b/ProcessLib/ComponentTransport/Tests.cmake
@@ -1027,6 +1027,7 @@ if (NOT OGS_USE_MPI)
OgsTest(PROJECTFILE Parabolic/ComponentTransport/ReactiveTransport/SurfaceComplexation/RadionuclideSorption.prj RUNTIME 60)
OgsTest(PROJECTFILE Parabolic/ComponentTransport/ReactiveTransport/EquilibriumPhase/calciteDissolvePrecipitateOnly.prj RUNTIME 25)
OgsTest(PROJECTFILE Parabolic/ComponentTransport/ReactiveTransport/EquilibriumPhase/calcitePorosityChange.prj RUNTIME 25)
+ OgsTest(PROJECTFILE Parabolic/ComponentTransport/ReactiveTransport/CationExchange/exchange.prj RUNTIME 60)
endif()
AddTest(
diff --git a/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/ReactiveDomain_exchange.vtu b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/ReactiveDomain_exchange.vtu
new file mode 100644
index 00000000000..01337c42994
--- /dev/null
+++ b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/ReactiveDomain_exchange.vtu
@@ -0,0 +1,25 @@
+<?xml version="1.0"?>
+<VTKFile type="UnstructuredGrid" version="1.0" byte_order="LittleEndian" header_type="UInt64">
+ <UnstructuredGrid>
+ <Piece NumberOfPoints="41" NumberOfCells="40" >
+ <PointData>
+ <DataArray type="UInt64" Name="bulk_node_ids" format="appended" RangeMin="0" RangeMax="40" offset="0" />
+ </PointData>
+ <CellData>
+ <DataArray type="Int32" Name="MaterialIDs" format="appended" RangeMin="0" RangeMax="0" offset="448" />
+ <DataArray type="UInt64" Name="bulk_element_ids" format="appended" RangeMin="0" RangeMax="39" offset="672" />
+ </CellData>
+ <Points>
+ <DataArray type="Float64" Name="Points" NumberOfComponents="3" format="appended" RangeMin="0" RangeMax="0.08" offset="1112" />
+ </Points>
+ <Cells>
+ <DataArray type="Int64" Name="connectivity" format="appended" RangeMin="" RangeMax="" offset="2436" />
+ <DataArray type="Int64" Name="offsets" format="appended" RangeMin="" RangeMax="" offset="3300" />
+ <DataArray type="UInt8" Name="types" format="appended" RangeMin="" RangeMax="" offset="3740" />
+ </Cells>
+ </Piece>
+ </UnstructuredGrid>
+ <AppendedData encoding="base64">
+ _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KAAAAAAAAAADAwMDAwMDAwMDAwMDAwMDAwMDAwMDAwMDAwMDAwMDAwMDAwMDAwMD
+ </AppendedData>
+</VTKFile>
diff --git a/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/exchange.prj b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/exchange.prj
new file mode 100644
index 00000000000..eb2a96d0f75
--- /dev/null
+++ b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/exchange.prj
@@ -0,0 +1,695 @@
+<?xml version="1.0" encoding="ISO-8859-1"?>
+<OpenGeoSysProject>
+ <meshes>
+ <mesh>exchange.vtu</mesh>
+ <mesh>exchange_upstream.vtu</mesh>
+ <mesh>exchange_downstream.vtu</mesh>
+ <mesh>ReactiveDomain_exchange.vtu</mesh>
+ </meshes>
+ <processes>
+ <process>
+ <name>hc</name>
+ <type>ComponentTransport</type>
+ <integration_order>2</integration_order>
+ <coupling_scheme>staggered</coupling_scheme>
+ <process_variables>
+ <concentration>Ca</concentration>
+ <concentration>Cl</concentration>
+ <concentration>H</concentration>
+ <concentration>K</concentration>
+ <concentration>N(5)</concentration>
+ <concentration>Na</concentration>
+ <pressure>pressure</pressure>
+ </process_variables>
+ <specific_body_force>0</specific_body_force>
+ <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>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>Constant</type>
+ <value>0</value>
+ </property>
+ </properties>
+ </component>
+ <component>
+ <name>Cl</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>Constant</type>
+ <value>0</value>
+ </property>
+ </properties>
+ </component>
+ <component>
+ <name>H</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>Constant</type>
+ <value>0</value>
+ </property>
+ </properties>
+ </component>
+ <component>
+ <name>K</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>Constant</type>
+ <value>0</value>
+ </property>
+ </properties>
+ </component>
+ <component>
+ <name>N(5)</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>Constant</type>
+ <value>0</value>
+ </property>
+ </properties>
+ </component>
+ <component>
+ <name>Na</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>Constant</type>
+ <value>0</value>
+ </property>
+ </properties>
+ </component>
+ </components>
+ <properties>
+ <property>
+ <name>density</name>
+ <type>Constant</type>
+ <value>1.00e+03</value>
+ </property>
+ <property>
+ <name>viscosity</name>
+ <type>Constant</type>
+ <value>1.00e-03</value>
+ </property>
+ </properties>
+ </phase>
+ </phases>
+ <properties>
+ <property>
+ <name>permeability</name>
+ <type>Constant</type>
+ <value>1.73207e-12</value>
+ </property>
+ <property>
+ <name>porosity</name>
+ <type>Constant</type>
+ <value>0.1</value>
+ </property>
+ <property>
+ <name>longitudinal_dispersivity</name>
+ <type>Constant</type>
+ <value>0.002</value>
+ </property>
+ <property>
+ <name>transversal_dispersivity</name>
+ <type>Constant</type>
+ <value>0.1</value>
+ </property>
+ </properties>
+ </medium>
+ </media>
+ <time_loop>
+ <global_process_coupling>
+ <max_iter>6</max_iter>
+ <convergence_criteria>
+ <!-- convergence criterion for process p -->
+ <convergence_criterion>
+ <type>DeltaX</type>
+ <norm_type>NORM2</norm_type>
+ <reltol>1e-14</reltol>
+ </convergence_criterion>
+ <!-- convergence criterion for process Ca -->
+ <convergence_criterion>
+ <type>DeltaX</type>
+ <norm_type>NORM2</norm_type>
+ <reltol>1e-14</reltol>
+ </convergence_criterion>
+ <!-- convergence criterion for process Cl -->
+ <convergence_criterion>
+ <type>DeltaX</type>
+ <norm_type>NORM2</norm_type>
+ <reltol>1e-14</reltol>
+ </convergence_criterion>
+ <!-- convergence criterion for process H -->
+ <convergence_criterion>
+ <type>DeltaX</type>
+ <norm_type>NORM2</norm_type>
+ <reltol>1e-14</reltol>
+ </convergence_criterion>
+ <!-- convergence criterion for process K -->
+ <convergence_criterion>
+ <type>DeltaX</type>
+ <norm_type>NORM2</norm_type>
+ <reltol>1e-14</reltol>
+ </convergence_criterion>
+ <!-- convergence criterion for process N(5) -->
+ <convergence_criterion>
+ <type>DeltaX</type>
+ <norm_type>NORM2</norm_type>
+ <reltol>1e-14</reltol>
+ </convergence_criterion>
+ <!-- convergence criterion for process Na -->
+ <convergence_criterion>
+ <type>DeltaX</type>
+ <norm_type>NORM2</norm_type>
+ <reltol>1e-14</reltol>
+ </convergence_criterion>
+ </convergence_criteria>
+ </global_process_coupling>
+ <processes>
+ <!-- convergence criterion for process p -->
+ <process ref="hc">
+ <nonlinear_solver>basic_picard</nonlinear_solver>
+ <convergence_criterion>
+ <type>DeltaX</type>
+ <norm_type>NORM2</norm_type>
+ <reltol>1e-14</reltol>
+ </convergence_criterion>
+ <time_discretization>
+ <type>BackwardEuler</type>
+ </time_discretization>
+ <time_stepping>
+ <type>FixedTimeStepping</type>
+ <t_initial>0.0</t_initial>
+ <t_end>72000</t_end>
+ <timesteps>
+ <pair>
+ <repeat>400</repeat>
+ <delta_t>180</delta_t>
+ </pair>
+ </timesteps>
+ </time_stepping>
+ </process>
+ <!-- convergence criterion for process Ca -->
+ <process ref="hc">
+ <nonlinear_solver>basic_picard</nonlinear_solver>
+ <convergence_criterion>
+ <type>DeltaX</type>
+ <norm_type>NORM2</norm_type>
+ <reltol>1e-14</reltol>
+ </convergence_criterion>
+ <time_discretization>
+ <type>BackwardEuler</type>
+ </time_discretization>
+ <time_stepping>
+ <type>FixedTimeStepping</type>
+ <t_initial>0.0</t_initial>
+ <t_end>72000</t_end>
+ <timesteps>
+ <pair>
+ <repeat>400</repeat>
+ <delta_t>180</delta_t>
+ </pair>
+ </timesteps>
+ </time_stepping>
+ </process>
+ <!-- convergence criterion for process Cl -->
+ <process ref="hc">
+ <nonlinear_solver>basic_picard</nonlinear_solver>
+ <convergence_criterion>
+ <type>DeltaX</type>
+ <norm_type>NORM2</norm_type>
+ <reltol>1e-14</reltol>
+ </convergence_criterion>
+ <time_discretization>
+ <type>BackwardEuler</type>
+ </time_discretization>
+ <time_stepping>
+ <type>FixedTimeStepping</type>
+ <t_initial>0.0</t_initial>
+ <t_end>72000</t_end>
+ <timesteps>
+ <pair>
+ <repeat>400</repeat>
+ <delta_t>180</delta_t>
+ </pair>
+ </timesteps>
+ </time_stepping>
+ </process>
+ <!-- convergence criterion for process H -->
+ <process ref="hc">
+ <nonlinear_solver>basic_picard</nonlinear_solver>
+ <convergence_criterion>
+ <type>DeltaX</type>
+ <norm_type>NORM2</norm_type>
+ <reltol>1e-14</reltol>
+ </convergence_criterion>
+ <time_discretization>
+ <type>BackwardEuler</type>
+ </time_discretization>
+ <time_stepping>
+ <type>FixedTimeStepping</type>
+ <t_initial>0.0</t_initial>
+ <t_end>72000</t_end>
+ <timesteps>
+ <pair>
+ <repeat>400</repeat>
+ <delta_t>180</delta_t>
+ </pair>
+ </timesteps>
+ </time_stepping>
+ </process>
+ <!-- convergence criterion for process K -->
+ <process ref="hc">
+ <nonlinear_solver>basic_picard</nonlinear_solver>
+ <convergence_criterion>
+ <type>DeltaX</type>
+ <norm_type>NORM2</norm_type>
+ <reltol>1e-14</reltol>
+ </convergence_criterion>
+ <time_discretization>
+ <type>BackwardEuler</type>
+ </time_discretization>
+ <time_stepping>
+ <type>FixedTimeStepping</type>
+ <t_initial>0.0</t_initial>
+ <t_end>72000</t_end>
+ <timesteps>
+ <pair>
+ <repeat>400</repeat>
+ <delta_t>180</delta_t>
+ </pair>
+ </timesteps>
+ </time_stepping>
+ </process>
+ <!-- convergence criterion for process N(5) -->
+ <process ref="hc">
+ <nonlinear_solver>basic_picard</nonlinear_solver>
+ <convergence_criterion>
+ <type>DeltaX</type>
+ <norm_type>NORM2</norm_type>
+ <reltol>1e-14</reltol>
+ </convergence_criterion>
+ <time_discretization>
+ <type>BackwardEuler</type>
+ </time_discretization>
+ <time_stepping>
+ <type>FixedTimeStepping</type>
+ <t_initial>0.0</t_initial>
+ <t_end>72000</t_end>
+ <timesteps>
+ <pair>
+ <repeat>400</repeat>
+ <delta_t>180</delta_t>
+ </pair>
+ </timesteps>
+ </time_stepping>
+ </process>
+ <!-- convergence criterion for process Na -->
+ <process ref="hc">
+ <nonlinear_solver>basic_picard</nonlinear_solver>
+ <convergence_criterion>
+ <type>DeltaX</type>
+ <norm_type>NORM2</norm_type>
+ <reltol>1e-14</reltol>
+ </convergence_criterion>
+ <time_discretization>
+ <type>BackwardEuler</type>
+ </time_discretization>
+ <time_stepping>
+ <type>FixedTimeStepping</type>
+ <t_initial>0.0</t_initial>
+ <t_end>72000</t_end>
+ <timesteps>
+ <pair>
+ <repeat>400</repeat>
+ <delta_t>180</delta_t>
+ </pair>
+ </timesteps>
+ </time_stepping>
+ </process>
+ </processes>
+ <output>
+ <type>VTK</type>
+ <prefix>exchangeOutput</prefix>
+ <timesteps>
+ <pair>
+ <repeat>4</repeat>
+ <each_steps>100</each_steps>
+ </pair>
+ </timesteps>
+ <variables>
+ <variable>Ca</variable>
+ <variable>Cl</variable>
+ <variable>H</variable>
+ <variable>K</variable>
+ <variable>N(5)</variable>
+ <variable>Na</variable>
+ <variable>pressure</variable>
+ </variables>
+ </output>
+ </time_loop>
+ <chemical_system chemical_solver="Phreeqc">
+ <mesh>ReactiveDomain_exchange</mesh>
+ <database>phreeqc.dat</database>
+ <solution>
+ <temperature>25</temperature>
+ <pressure>1</pressure>
+ <pe>12.5</pe>
+ <components>
+ <component>Ca</component>
+ <component>Cl</component>
+ <component>K</component>
+ <component>N(5)</component>
+ <component>Na</component>
+ </components>
+ <charge_balance>pH</charge_balance>
+ </solution>
+ <exchange>
+ <exchange_site>
+ <ion_exchanging_species>X</ion_exchanging_species>
+ <molality>1.1e-3</molality>
+ </exchange_site>
+ </exchange>
+ <knobs>
+ <max_iter>500</max_iter>
+ <relative_convergence_tolerance>1e-12</relative_convergence_tolerance>
+ <tolerance>1e-15</tolerance>
+ <step_size>5</step_size>
+ <scaling>0</scaling>
+ </knobs>
+ </chemical_system>
+ <parameters>
+ <parameter>
+ <name>c0_Ca</name>
+ <type>Constant</type>
+ <value>1e-12</value>
+ </parameter>
+ <parameter>
+ <name>c_inlet_Ca</name>
+ <type>Constant</type>
+ <value>6.0e-04</value>
+ </parameter>
+ <parameter>
+ <name>c0_Cl</name>
+ <type>Constant</type>
+ <value>1e-12</value>
+ </parameter>
+ <parameter>
+ <name>c_inlet_Cl</name>
+ <type>Constant</type>
+ <value>1.20e-03</value>
+ </parameter>
+ <parameter>
+ <name>c0_H</name>
+ <type>Constant</type>
+ <value>1.0e-07</value>
+ </parameter>
+ <parameter>
+ <name>c_inlet_H</name>
+ <type>Constant</type>
+ <value>1.0e-07</value>
+ </parameter>
+ <parameter>
+ <name>c0_K</name>
+ <type>Constant</type>
+ <value>0.2e-3</value>
+ </parameter>
+ <parameter>
+ <name>c_inlet_K</name>
+ <type>Constant</type>
+ <value>1e-12</value>
+ </parameter>
+ <parameter>
+ <name>c0_N(5)</name>
+ <type>Constant</type>
+ <value>1.2e-3</value>
+ </parameter>
+ <parameter>
+ <name>c_inlet_N(5)</name>
+ <type>Constant</type>
+ <value>1e-12</value>
+ </parameter>
+ <parameter>
+ <name>c0_Na</name>
+ <type>Constant</type>
+ <value>1.0e-3</value>
+ </parameter>
+ <parameter>
+ <name>c_inlet_Na</name>
+ <type>Constant</type>
+ <value>1e-12</value>
+ </parameter>
+ <parameter>
+ <name>p0</name>
+ <type>Constant</type>
+ <value>1e5</value>
+ </parameter>
+ <parameter>
+ <name>p_upstream</name>
+ <type>Constant</type>
+ <value>1e5</value>
+ </parameter>
+ <parameter>
+ <name>p_downstream_Neumann</name>
+ <type>Constant</type>
+ <!-- vel: porosity * cell length / time step from Phreeqc original benchmark-->
+ <value>-2.777777777777778e-4</value>
+ </parameter>
+ </parameters>
+ <process_variables>
+ <process_variable>
+ <name>Ca</name>
+ <components>1</components>
+ <order>1</order>
+ <initial_condition>c0_Ca</initial_condition>
+ <boundary_conditions>
+ <boundary_condition>
+ <mesh>exchange_upstream</mesh>
+ <type>Dirichlet</type>
+ <parameter>c_inlet_Ca</parameter>
+ </boundary_condition>
+ </boundary_conditions>
+ </process_variable>
+ <process_variable>
+ <name>Cl</name>
+ <components>1</components>
+ <order>1</order>
+ <initial_condition>c0_Cl</initial_condition>
+ <boundary_conditions>
+ <boundary_condition>
+ <mesh>exchange_upstream</mesh>
+ <type>Dirichlet</type>
+ <parameter>c_inlet_Cl</parameter>
+ </boundary_condition>
+ </boundary_conditions>
+ </process_variable>
+ <process_variable>
+ <name>H</name>
+ <components>1</components>
+ <order>1</order>
+ <initial_condition>c0_H</initial_condition>
+ <boundary_conditions>
+ <boundary_condition>
+ <mesh>exchange_upstream</mesh>
+ <type>Dirichlet</type>
+ <parameter>c_inlet_H</parameter>
+ </boundary_condition>
+ </boundary_conditions>
+ </process_variable>
+ <process_variable>
+ <name>K</name>
+ <components>1</components>
+ <order>1</order>
+ <initial_condition>c0_K</initial_condition>
+ <boundary_conditions>
+ <boundary_condition>
+ <mesh>exchange_upstream</mesh>
+ <type>Dirichlet</type>
+ <parameter>c_inlet_K</parameter>
+ </boundary_condition>
+ </boundary_conditions>
+ </process_variable>
+ <process_variable>
+ <name>N(5)</name>
+ <components>1</components>
+ <order>1</order>
+ <initial_condition>c0_N(5)</initial_condition>
+ <boundary_conditions>
+ <boundary_condition>
+ <mesh>exchange_upstream</mesh>
+ <type>Dirichlet</type>
+ <parameter>c_inlet_N(5)</parameter>
+ </boundary_condition>
+ </boundary_conditions>
+ </process_variable>
+ <process_variable>
+ <name>Na</name>
+ <components>1</components>
+ <order>1</order>
+ <initial_condition>c0_Na</initial_condition>
+ <boundary_conditions>
+ <boundary_condition>
+ <mesh>exchange_upstream</mesh>
+ <type>Dirichlet</type>
+ <parameter>c_inlet_Na</parameter>
+ </boundary_condition>
+ </boundary_conditions>
+ </process_variable>
+ <process_variable>
+ <name>pressure</name>
+ <components>1</components>
+ <order>1</order>
+ <initial_condition>p0</initial_condition>
+ <boundary_conditions>
+ <boundary_condition>
+ <mesh>exchange_upstream</mesh>
+ <type>Dirichlet</type>
+ <parameter>p_upstream</parameter>
+ </boundary_condition>
+ <boundary_condition>
+ <mesh>exchange_downstream</mesh>
+ <type>Neumann</type>
+ <parameter>p_downstream_Neumann</parameter>
+ </boundary_condition>
+ </boundary_conditions>
+ </process_variable>
+ </process_variables>
+ <nonlinear_solvers>
+ <nonlinear_solver>
+ <name>basic_picard</name>
+ <type>Picard</type>
+ <max_iter>100</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>100</max_iteration_step>
+ <error_tolerance>1e-14</error_tolerance>
+ </eigen>
+ </linear_solver>
+ </linear_solvers>
+ <test_definition>
+ <vtkdiff>
+ <regex>exchangeOutput_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>exchangeOutput_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>exchangeOutput_ts_[0-9]*_t_[0-9]*.000000.vtu</regex>
+ <field>Cl</field>
+ <absolute_tolerance>1e-10</absolute_tolerance>
+ <relative_tolerance>1e-16</relative_tolerance>
+ </vtkdiff>
+ <vtkdiff>
+ <regex>exchangeOutput_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>
+ <vtkdiff>
+ <regex>exchangeOutput_ts_[0-9]*_t_[0-9]*.000000.vtu</regex>
+ <field>K</field>
+ <absolute_tolerance>1e-10</absolute_tolerance>
+ <relative_tolerance>1e-16</relative_tolerance>
+ </vtkdiff>
+ <vtkdiff>
+ <regex>exchangeOutput_ts_[0-9]*_t_[0-9]*.000000.vtu</regex>
+ <field>N(5)</field>
+ <absolute_tolerance>1e-10</absolute_tolerance>
+ <relative_tolerance>1e-16</relative_tolerance>
+ </vtkdiff>
+ <vtkdiff>
+ <regex>exchangeOutput_ts_[0-9]*_t_[0-9]*.000000.vtu</regex>
+ <field>Na</field>
+ <absolute_tolerance>1e-10</absolute_tolerance>
+ <relative_tolerance>1e-16</relative_tolerance>
+ </vtkdiff>
+ </test_definition>
+</OpenGeoSysProject>
\ No newline at end of file
diff --git a/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/exchange.vtu b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/exchange.vtu
new file mode 100644
index 00000000000..5d345424389
--- /dev/null
+++ b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/exchange.vtu
@@ -0,0 +1,23 @@
+<?xml version="1.0"?>
+<VTKFile type="UnstructuredGrid" version="1.0" byte_order="LittleEndian" header_type="UInt64">
+ <UnstructuredGrid>
+ <Piece NumberOfPoints="41" NumberOfCells="40" >
+ <PointData>
+ </PointData>
+ <CellData>
+ <DataArray type="Int32" Name="MaterialIDs" format="appended" RangeMin="0" RangeMax="0" offset="0" />
+ </CellData>
+ <Points>
+ <DataArray type="Float64" Name="Points" NumberOfComponents="3" format="appended" RangeMin="0" RangeMax="0.08" offset="224" />
+ </Points>
+ <Cells>
+ <DataArray type="Int64" Name="connectivity" format="appended" RangeMin="" RangeMax="" offset="1548" />
+ <DataArray type="Int64" Name="offsets" format="appended" RangeMin="" RangeMax="" offset="2412" />
+ <DataArray type="UInt8" Name="types" format="appended" RangeMin="" RangeMax="" offset="2852" />
+ </Cells>
+ </Piece>
+ </UnstructuredGrid>
+ <AppendedData encoding="base64">
+ _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KAAAAAAAAAADAwMDAwMDAwMDAwMDAwMDAwMDAwMDAwMDAwMDAwMDAwMDAwMDAwMD
+ </AppendedData>
+</VTKFile>
diff --git a/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/exchangeOutput_ts_0_t_0.000000.vtu b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/exchangeOutput_ts_0_t_0.000000.vtu
new file mode 100644
index 00000000000..d4e26fe2a6a
--- /dev/null
+++ b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/exchangeOutput_ts_0_t_0.000000.vtu
@@ -0,0 +1,36 @@
+<?xml version="1.0"?>
+<VTKFile type="UnstructuredGrid" version="1.0" byte_order="LittleEndian" header_type="UInt64" compressor="vtkZLibDataCompressor">
+ <UnstructuredGrid>
+ <FieldData>
+ <DataArray type="Int8" Name="OGS_VERSION" NumberOfTuples="21" format="appended" RangeMin="45" RangeMax="103" offset="0" />
+ <DataArray type="Float64" Name="pe" NumberOfTuples="80" format="appended" RangeMin="12.559889828" RangeMax="12.559889828" offset="84" />
+ </FieldData>
+ <Piece NumberOfPoints="41" NumberOfCells="40" >
+ <PointData>
+ <DataArray type="Float64" Name="Ca" format="appended" RangeMin="1.0000000487e-12" RangeMax="1.0000000487e-12" offset="160" />
+ <DataArray type="Float64" Name="Cl" format="appended" RangeMin="1e-12" RangeMax="1e-12" offset="232" />
+ <DataArray type="Float64" Name="H" format="appended" RangeMin="9.7789238893e-08" RangeMax="9.7789238893e-08" offset="304" />
+ <DataArray type="Float64" Name="K" format="appended" RangeMin="0.0002" RangeMax="0.0002" offset="376" />
+ <DataArray type="Float64" Name="N(5)" format="appended" RangeMin="0.0011999938369" RangeMax="0.0011999938369" offset="452" />
+ <DataArray type="Float64" Name="Na" format="appended" RangeMin="0.001" RangeMax="0.001" offset="524" />
+ <DataArray type="Float64" Name="darcy_velocity" format="appended" RangeMin="-6.8304736867e-18" RangeMax="5.4701387734e-18" offset="600" />
+ <DataArray type="Float64" Name="pressure" format="appended" RangeMin="100000" RangeMax="100000" offset="892" />
+ </PointData>
+ <CellData>
+ <DataArray type="Int32" Name="MaterialIDs" format="appended" RangeMin="0" RangeMax="0" offset="964" />
+ <DataArray type="Float64" Name="velocity" format="appended" RangeMin="-6.8304736867e-18" RangeMax="6.9253413768e-18" offset="1024" />
+ </CellData>
+ <Points>
+ <DataArray type="Float64" Name="Points" NumberOfComponents="3" format="appended" RangeMin="0" RangeMax="0.08" offset="1256" />
+ </Points>
+ <Cells>
+ <DataArray type="Int64" Name="connectivity" format="appended" RangeMin="" RangeMax="" offset="1756" />
+ <DataArray type="Int64" Name="offsets" format="appended" RangeMin="" RangeMax="" offset="1920" />
+ <DataArray type="UInt8" Name="types" format="appended" RangeMin="" RangeMax="" offset="2084" />
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diff --git a/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/exchangeOutput_ts_100_t_18000.000000.vtu b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/exchangeOutput_ts_100_t_18000.000000.vtu
new file mode 100644
index 00000000000..f08895ae295
--- /dev/null
+++ b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/exchangeOutput_ts_100_t_18000.000000.vtu
@@ -0,0 +1,36 @@
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diff --git a/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/exchangeOutput_ts_200_t_36000.000000.vtu b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/exchangeOutput_ts_200_t_36000.000000.vtu
new file mode 100644
index 00000000000..f3bdb5f3d32
--- /dev/null
+++ b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/exchangeOutput_ts_200_t_36000.000000.vtu
@@ -0,0 +1,36 @@
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diff --git a/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/exchangeOutput_ts_300_t_54000.000000.vtu b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/exchangeOutput_ts_300_t_54000.000000.vtu
new file mode 100644
index 00000000000..be9e3da8dbd
--- /dev/null
+++ b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/exchangeOutput_ts_300_t_54000.000000.vtu
@@ -0,0 +1,36 @@
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+ <DataArray type="Float64" Name="pe" NumberOfTuples="80" format="appended" RangeMin="12.562471089" RangeMax="12.644841688" offset="84" />
+ </FieldData>
+ <Piece NumberOfPoints="41" NumberOfCells="40" >
+ <PointData>
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+ </CellData>
+ <Points>
+ <DataArray type="Float64" Name="Points" NumberOfComponents="3" format="appended" RangeMin="0" RangeMax="0.08" offset="4732" />
+ </Points>
+ <Cells>
+ <DataArray type="Int64" Name="connectivity" format="appended" RangeMin="" RangeMax="" offset="5232" />
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+ <DataArray type="UInt8" Name="types" format="appended" RangeMin="" RangeMax="" offset="5560" />
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+ </Piece>
+ </UnstructuredGrid>
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diff --git a/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/exchangeOutput_ts_400_t_72000.000000.vtu b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/exchangeOutput_ts_400_t_72000.000000.vtu
new file mode 100644
index 00000000000..ae7c692dbac
--- /dev/null
+++ b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/exchangeOutput_ts_400_t_72000.000000.vtu
@@ -0,0 +1,36 @@
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diff --git a/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/exchange_downstream.vtu b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/exchange_downstream.vtu
new file mode 100644
index 00000000000..0f44b032f58
--- /dev/null
+++ b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/exchange_downstream.vtu
@@ -0,0 +1,24 @@
+<?xml version="1.0"?>
+<VTKFile type="UnstructuredGrid" version="1.0" byte_order="LittleEndian" header_type="UInt64">
+ <UnstructuredGrid>
+ <Piece NumberOfPoints="1" NumberOfCells="1" >
+ <PointData>
+ <DataArray type="UInt64" Name="bulk_node_ids" format="appended" RangeMin="1" RangeMax="1" offset="0" />
+ </PointData>
+ <CellData>
+ <DataArray type="UInt64" Name="bulk_element_ids" format="appended" RangeMin="1" RangeMax="1" offset="24" />
+ </CellData>
+ <Points>
+ <DataArray type="Float64" Name="Points" NumberOfComponents="3" format="appended" RangeMin="0.08" RangeMax="0.08" offset="48" />
+ </Points>
+ <Cells>
+ <DataArray type="Int64" Name="connectivity" format="appended" RangeMin="" RangeMax="" offset="92" />
+ <DataArray type="Int64" Name="offsets" format="appended" RangeMin="" RangeMax="" offset="116" />
+ <DataArray type="UInt8" Name="types" format="appended" RangeMin="" RangeMax="" offset="140" />
+ </Cells>
+ </Piece>
+ </UnstructuredGrid>
+ <AppendedData encoding="base64">
+ _CAAAAAAAAAABAAAAAAAAAA==CAAAAAAAAAABAAAAAAAAAA==GAAAAAAAAAB7FK5H4Xq0PwAAAAAAAAAAAAAAAAAAAAA=CAAAAAAAAAAAAAAAAAAAAA==CAAAAAAAAAABAAAAAAAAAA==AQAAAAAAAAAB
+ </AppendedData>
+</VTKFile>
diff --git a/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/exchange_upstream.vtu b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/exchange_upstream.vtu
new file mode 100644
index 00000000000..03fc506c11d
--- /dev/null
+++ b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/exchange_upstream.vtu
@@ -0,0 +1,24 @@
+<?xml version="1.0"?>
+<VTKFile type="UnstructuredGrid" version="1.0" byte_order="LittleEndian" header_type="UInt64">
+ <UnstructuredGrid>
+ <Piece NumberOfPoints="1" NumberOfCells="1" >
+ <PointData>
+ <DataArray type="UInt64" Name="bulk_node_ids" format="appended" RangeMin="0" RangeMax="0" offset="0" />
+ </PointData>
+ <CellData>
+ <DataArray type="UInt64" Name="bulk_element_ids" format="appended" RangeMin="0" RangeMax="0" offset="24" />
+ </CellData>
+ <Points>
+ <DataArray type="Float64" Name="Points" NumberOfComponents="3" format="appended" RangeMin="0" RangeMax="0" offset="48" />
+ </Points>
+ <Cells>
+ <DataArray type="Int64" Name="connectivity" format="appended" RangeMin="" RangeMax="" offset="92" />
+ <DataArray type="Int64" Name="offsets" format="appended" RangeMin="" RangeMax="" offset="116" />
+ <DataArray type="UInt8" Name="types" format="appended" RangeMin="" RangeMax="" offset="140" />
+ </Cells>
+ </Piece>
+ </UnstructuredGrid>
+ <AppendedData encoding="base64">
+ _CAAAAAAAAAAAAAAAAAAAAA==CAAAAAAAAAAAAAAAAAAAAA==GAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA=CAAAAAAAAAAAAAAAAAAAAA==CAAAAAAAAAABAAAAAAAAAA==AQAAAAAAAAAB
+ </AppendedData>
+</VTKFile>
diff --git a/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/phreeqc.dat b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/phreeqc.dat
new file mode 100644
index 00000000000..0873e31a8ef
--- /dev/null
+++ b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/CationExchange/phreeqc.dat
@@ -0,0 +1,1837 @@
+# PHREEQC.DAT for calculating pressure dependence of reactions, with
+# molal volumina of aqueous species and of minerals, and
+# critical temperatures and pressures of gases used in Peng-Robinson's EOS.
+# Details are given at the end of this file.
+
+SOLUTION_MASTER_SPECIES
+#
+#element species alk gfw_formula element_gfw
+#
+H H+ -1.0 H 1.008
+H(0) H2 0 H
+H(1) H+ -1.0 0
+E e- 0 0.0 0
+O H2O 0 O 16.0
+O(0) O2 0 O
+O(-2) H2O 0 0
+Ca Ca+2 0 Ca 40.08
+Mg Mg+2 0 Mg 24.312
+Na Na+ 0 Na 22.9898
+K K+ 0 K 39.102
+Fe Fe+2 0 Fe 55.847
+Fe(+2) Fe+2 0 Fe
+Fe(+3) Fe+3 -2.0 Fe
+Mn Mn+2 0 Mn 54.938
+Mn(+2) Mn+2 0 Mn
+Mn(+3) Mn+3 0 Mn
+Al Al+3 0 Al 26.9815
+Ba Ba+2 0 Ba 137.34
+Sr Sr+2 0 Sr 87.62
+Si H4SiO4 0 SiO2 28.0843
+Cl Cl- 0 Cl 35.453
+C CO3-2 2.0 HCO3 12.0111
+C(+4) CO3-2 2.0 HCO3
+C(-4) CH4 0 CH4
+Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05
+S SO4-2 0 SO4 32.064
+S(6) SO4-2 0 SO4
+S(-2) HS- 1.0 S
+N NO3- 0 N 14.0067
+N(+5) NO3- 0 N
+N(+3) NO2- 0 N
+N(0) N2 0 N
+N(-3) NH4+ 0 N 14.0067
+#Amm AmmH+ 0 AmmH 17.031
+B H3BO3 0 B 10.81
+P PO4-3 2.0 P 30.9738
+F F- 0 F 18.9984
+Li Li+ 0 Li 6.939
+Br Br- 0 Br 79.904
+Zn Zn+2 0 Zn 65.37
+Cd Cd+2 0 Cd 112.4
+Pb Pb+2 0 Pb 207.19
+Cu Cu+2 0 Cu 63.546
+Cu(+2) Cu+2 0 Cu
+Cu(+1) Cu+1 0 Cu
+# redox-uncoupled gases
+Hdg Hdg 0 Hdg 2.016 # H2 gas
+Oxg Oxg 0 Oxg 32 # O2 gas
+Mtg Mtg 0 Mtg 16.032 # CH4 gas
+Sg H2Sg 1.0 H2Sg 34.08
+Ntg Ntg 0 Ntg 28.0134 # N2 gas
+
+SOLUTION_SPECIES
+H+ = H+
+ -gamma 9.0 0
+ -dw 9.31e-9 1000 0.46 1e-10 # The dw parameters are defined in ref. 3.
+# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * TK * 0.89 / (298.15 * viscos)
+# Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75)))
+e- = e-
+H2O = H2O
+# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
+Ca+2 = Ca+2
+ -gamma 5.0 0.1650
+ -dw 0.793e-9 97 3.4 24.6
+ -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # ref. 1
+Mg+2 = Mg+2
+ -gamma 5.5 0.20
+ -dw 0.705e-9 111 2.4 13.7
+ -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 # ref. 1
+Na+ = Na+
+ -gamma 4.0 0.075
+ -gamma 4.08 0.082 # halite solubility
+ -dw 1.33e-9 122 1.52 3.70
+ -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # ref. 1
+# for calculating densities (rho) when I > 3...
+ # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45
+K+ = K+
+ -gamma 3.5 0.015
+ -dw 1.96e-9 395 2.5 21
+ -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 # ref. 1
+Fe+2 = Fe+2
+ -gamma 6.0 0
+ -dw 0.719e-9
+ -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 # ref. 1
+Mn+2 = Mn+2
+ -gamma 6.0 0
+ -dw 0.688e-9
+ -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # ref. 2
+Al+3 = Al+3
+ -gamma 9.0 0
+ -dw 0.559e-9
+ -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353.
+Ba+2 = Ba+2
+ -gamma 5.0 0
+ -gamma 4.0 0.153 # Barite solubility
+ -dw 0.848e-9 46
+ -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 # ref. 1
+Sr+2 = Sr+2
+ -gamma 5.260 0.121
+ -dw 0.794e-9 161
+ -Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 # ref. 1
+H4SiO4 = H4SiO4
+ -dw 1.10e-9
+ -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1
+Cl- = Cl-
+ -gamma 3.5 0.015
+ -gamma 3.63 0.017 # cf. pitzer.dat
+ -dw 2.03e-9 194 1.6 6.9
+ -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 # ref. 1
+CO3-2 = CO3-2
+ -gamma 5.4 0
+ -dw 0.955e-9 0 1.12 2.84
+ -Vm 5.95 0 0 -5.67 6.85 0 1.37 106 -0.0343 1 # ref. 1
+SO4-2 = SO4-2
+ -gamma 5.0 -0.04
+ -dw 1.07e-9 34 2.08 13.4
+ -Vm 8.0 2.3 -46.04 6.245 3.82 0 0 0 0 1 # ref. 1
+NO3- = NO3-
+ -gamma 3.0 0
+ -dw 1.9e-9 184 1.85 3.85
+ -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 # ref. 1
+#AmmH+ = AmmH+
+# -gamma 2.5 0
+# -dw 1.98e-9 312 0.95 4.53
+# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 # ref. 1
+H3BO3 = H3BO3
+ -dw 1.1e-9
+ -Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt
+PO4-3 = PO4-3
+ -gamma 4.0 0
+ -dw 0.612e-9
+ -Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1 # ref. 2
+F- = F-
+ -gamma 3.5 0
+ -dw 1.46e-9
+ -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 # ref. 2
+Li+ = Li+
+ -gamma 6.0 0
+ -dw 1.03e-9 80
+ -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138
+Br- = Br-
+ -gamma 3.0 0
+ -dw 2.01e-9 258
+ -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 # ref. 2
+Zn+2 = Zn+2
+ -gamma 5.0 0
+ -dw 0.715e-9
+ -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 # ref. 2
+Cd+2 = Cd+2
+ -dw 0.717e-9
+ -Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1 # ref. 2
+Pb+2 = Pb+2
+ -dw 0.945e-9
+ -Vm -.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt
+Cu+2 = Cu+2
+ -gamma 6.0 0
+ -dw 0.733e-9
+ -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 # ref. 2
+# redox-uncoupled gases
+Hdg = Hdg # H2
+ -dw 5.13e-9
+ -Vm 6.52 0.78 0.12 # supcrt
+Oxg = Oxg # O2
+ -dw 2.35e-9
+ -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
+Mtg = Mtg # CH4
+ -dw 1.85e-9
+ -Vm 9.01 -1.11 0 -1.85 -1.50 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125
+Ntg = Ntg # N2
+ -dw 1.96e-9
+ -Vm 7 # Pray et al., 1952, IEC 44. 1146
+H2Sg = H2Sg # H2S
+ -dw 2.1e-9
+ -Vm 7.81 2.96 -0.46 # supcrt
+# aqueous species
+H2O = OH- + H+
+ -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
+ -gamma 3.5 0
+ -dw 5.27e-9 548 0.52 1e-10
+ -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 # ref. 1
+2 H2O = O2 + 4 H+ + 4 e-
+ -log_k -86.08
+ -delta_h 134.79 kcal
+ -dw 2.35e-9
+ -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
+2 H+ + 2 e- = H2
+ -log_k -3.15
+ -delta_h -1.759 kcal
+ -dw 5.13e-9
+ -Vm 6.52 0.78 0.12 # supcrt
+CO3-2 + H+ = HCO3-
+ -log_k 10.329
+ -delta_h -3.561 kcal
+ -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9
+ -gamma 5.4 0
+ -dw 1.18e-9 0 1.43 1e-10
+ -Vm 8.472 0 -11.5 0 1.56 0 0 146 3.16e-3 1 # ref. 1
+CO3-2 + 2 H+ = CO2 + H2O
+ -log_k 16.681
+ -delta_h -5.738 kcal
+ -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9
+ -dw 1.92e-9
+ -Vm 7.29 0.92 2.07 -1.23 -1.60 # ref. 1 + McBride et al. 2015, JCED 60, 171
+2CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T
+ -log_k -1.8
+ -analytical_expression 8.68 -0.0103 -2190
+ -Vm 14.58 1.84 4.14 -2.46 -3.20
+CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
+ -log_k 41.071
+ -delta_h -61.039 kcal
+ -dw 1.85e-9
+ -Vm 9.01 -1.11 0 -1.85 -1.50 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125
+SO4-2 + H+ = HSO4-
+ -log_k 1.988
+ -delta_h 3.85 kcal
+ -analytic -56.889 0.006473 2307.9 19.8858
+ -dw 1.33e-9
+ -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 # ref. 1
+HS- = S-2 + H+
+ -log_k -12.918
+ -delta_h 12.1 kcal
+ -gamma 5.0 0
+ -dw 0.731e-9
+SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O
+ -log_k 33.65
+ -delta_h -60.140 kcal
+ -gamma 3.5 0
+ -dw 1.73e-9
+ -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt
+HS- + H+ = H2S
+ -log_k 6.994
+ -delta_h -5.30 kcal
+ -analytical -11.17 0.02386 3279.0
+ -dw 2.1e-9
+ -Vm 7.81 2.96 -0.46 # supcrt
+H2Sg = HSg- + H+
+ -log_k -6.994
+ -delta_h 5.30 kcal
+ -analytical 11.17 -0.02386 -3279.0
+ -dw 1.73e-9
+ -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt
+NO3- + 2 H+ + 2 e- = NO2- + H2O
+ -log_k 28.570
+ -delta_h -43.760 kcal
+ -gamma 3.0 0
+ -dw 1.91e-9
+ -Vm 5.5864 5.8590 3.4472 -3.0212 1.1847 # supcrt
+2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O
+ -log_k 207.08
+ -delta_h -312.130 kcal
+ -dw 1.96e-9
+ -Vm 7 # Pray et al., 1952, IEC 44. 1146
+NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
+ -log_k 119.077
+ -delta_h -187.055 kcal
+ -gamma 2.5 0
+ -dw 1.98e-9 312 0.95 4.53
+ -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 # ref. 1
+
+NH4+ = NH3 + H+
+ -log_k -9.252
+ -delta_h 12.48 kcal
+ -analytic 0.6322 -0.001225 -2835.76
+ -dw 2.28e-9
+ -Vm 6.69 2.8 3.58 -2.88 1.43 # ref. 2
+#NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O
+# -log_k 119.077
+# -delta_h -187.055 kcal
+# -gamma 2.5 0
+# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 # ref. 1
+
+#AmmH+ + SO4-2 = AmmHSO4-
+NH4+ + SO4-2 = NH4SO4-
+ -log_k 1.11
+ -Vm 14.0 0 -35.2 0 0 0 12.3 0 -0.141 1 # ref. 2
+H3BO3 = H2BO3- + H+
+ -log_k -9.24
+ -delta_h 3.224 kcal
+H3BO3 + F- = BF(OH)3-
+ -log_k -0.4
+ -delta_h 1.850 kcal
+H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O
+ -log_k 7.63
+ -delta_h 1.618 kcal
+H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O
+ -log_k 13.67
+ -delta_h -1.614 kcal
+H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O
+ -log_k 20.28
+ -delta_h -1.846 kcal
+PO4-3 + H+ = HPO4-2
+ -log_k 12.346
+ -delta_h -3.530 kcal
+ -gamma 5.0 0
+ -dw 0.69e-9
+ -Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1 # ref. 2
+PO4-3 + 2 H+ = H2PO4-
+ -log_k 19.553
+ -delta_h -4.520 kcal
+ -gamma 5.4 0
+ -dw 0.846e-9
+ -Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1 # ref. 2
+PO4-3 + 3H+ = H3PO4
+ log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3
+ delta_h -10.1 kJ
+ -Vm 7.47 12.4 6.29 -3.29 0 # ref. 2
+H+ + F- = HF
+ -log_k 3.18
+ -delta_h 3.18 kcal
+ -analytic -2.033 0.012645 429.01
+ -Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt
+H+ + 2 F- = HF2-
+ -log_k 3.76
+ -delta_h 4.550 kcal
+ -Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt
+Ca+2 + H2O = CaOH+ + H+
+ -log_k -12.78
+Ca+2 + CO3-2 = CaCO3
+ -log_k 3.224
+ -delta_h 3.545 kcal
+ -analytic -1228.732 -0.299440 35512.75 485.818
+ -dw 4.46e-10 # complexes: calc'd with the Pikal formula
+ -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt
+Ca+2 + CO3-2 + H+ = CaHCO3+
+ -log_k 11.435
+ -delta_h -0.871 kcal
+ -analytic 1317.0071 0.34546894 -39916.84 -517.70761 563713.9
+ -gamma 6.0 0
+ -dw 5.06e-10
+ -Vm 3.1911 .0104 5.7459 -2.7794 .3084 5.4 # supcrt
+Ca+2 + SO4-2 = CaSO4
+ -log_k 2.25
+ -delta_h 1.325 kcal
+ -dw 4.71e-10
+ -Vm 2.7910 -.9666 6.1300 -2.7390 -.0010 # supcrt
+Ca+2 + HSO4- = CaHSO4+
+ -log_k 1.08
+Ca+2 + PO4-3 = CaPO4-
+ -log_k 6.459
+ -delta_h 3.10 kcal
+ -gamma 5.4 0.0
+Ca+2 + HPO4-2 = CaHPO4
+ -log_k 2.739
+ -delta_h 3.3 kcal
+Ca+2 + H2PO4- = CaH2PO4+
+ -log_k 1.408
+ -delta_h 3.4 kcal
+ -gamma 5.4 0.0
+# Ca+2 + F- = CaF+
+ # -log_k 0.94
+ # -delta_h 4.120 kcal
+ # -gamma 5.5 0.0
+ # -Vm .9846 -5.3773 7.8635 -2.5567 .6911 5.5 # supcrt
+Mg+2 + H2O = MgOH+ + H+
+ -log_k -11.44
+ -delta_h 15.952 kcal
+ -gamma 6.5 0
+Mg+2 + CO3-2 = MgCO3
+ -log_k 2.98
+ -delta_h 2.713 kcal
+ -analytic 0.9910 0.00667
+ -dw 4.21e-10
+ -Vm -.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt
+Mg+2 + H+ + CO3-2 = MgHCO3+
+ -log_k 11.399
+ -delta_h -2.771 kcal
+ -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9
+ -gamma 4.0 0
+ -dw 4.78e-10
+ -Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt
+Mg+2 + SO4-2 = MgSO4
+ -log_k 2.37
+ -delta_h 4.550 kcal
+ -dw 4.45e-10
+ -Vm 2.4 -0.97 6.1 -2.74 # est'd
+Mg+2 + PO4-3 = MgPO4-
+ -log_k 6.589
+ -delta_h 3.10 kcal
+ -gamma 5.4 0
+Mg+2 + HPO4-2 = MgHPO4
+ -log_k 2.87
+ -delta_h 3.3 kcal
+Mg+2 + H2PO4- = MgH2PO4+
+ -log_k 1.513
+ -delta_h 3.4 kcal
+ -gamma 5.4 0
+Mg+2 + F- = MgF+
+ -log_k 1.82
+ -delta_h 3.20 kcal
+ -gamma 4.5 0
+ -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt
+Na+ + OH- = NaOH
+ -log_k -10 # remove this complex
+Na+ + CO3-2 = NaCO3-
+ -log_k 1.27
+ -delta_h 8.91 kcal
+ -dw 1.2e-9 0 1e-10 1e-10
+ -Vm 3.89 -8.23e-4 20 -9.44 3.02 9.05e-3 3.07 0 0.0233 1 # ref. 1
+Na+ + HCO3- = NaHCO3
+ -log_k -0.25
+ -delta_h -1 kcal
+ -dw 6.73e-10
+ -Vm 0.431 # ref. 1
+Na+ + SO4-2 = NaSO4-
+ -log_k 0.7
+ -delta_h 1.120 kcal
+ -gamma 5.4 0
+ -dw 1.33e-9 0 0.57 1e-10
+ -Vm 1e-5 16.4 -0.0678 -1.05 4.14 0 6.86 0 0.0242 0.53 # ref. 1
+Na+ + HPO4-2 = NaHPO4-
+ -log_k 0.29
+ -gamma 5.4 0
+ -Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1 # ref. 2
+Na+ + F- = NaF
+ -log_k -0.24
+ -Vm 2.7483 -1.0708 6.1709 -2.7347 -.030 # supcrt
+K+ + SO4-2 = KSO4-
+ -log_k 0.85
+ -delta_h 2.250 kcal
+ -analytical 3.106 0.0 -673.6
+ -gamma 5.4 0
+ -dw 1.5e-9 0 1e-10 1e10
+ -Vm 6.8 7.06 3.0 -2.07 1.1 0 0 0 0 1 # ref. 1
+K+ + HPO4-2 = KHPO4-
+ -log_k 0.29
+ -gamma 5.4 0
+ -Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1 # ref. 2
+Fe+2 + H2O = FeOH+ + H+
+ -log_k -9.5
+ -delta_h 13.20 kcal
+ -gamma 5.0 0
+Fe+2 + 3H2O = Fe(OH)3- + 3H+
+ -log_k -31.0
+ -delta_h 30.3 kcal
+ -gamma 5.0 0
+Fe+2 + Cl- = FeCl+
+ -log_k 0.14
+Fe+2 + CO3-2 = FeCO3
+ -log_k 4.38
+Fe+2 + HCO3- = FeHCO3+
+ -log_k 2.0
+Fe+2 + SO4-2 = FeSO4
+ -log_k 2.25
+ -delta_h 3.230 kcal
+ -Vm -13 0 123 # ref. 2
+Fe+2 + HSO4- = FeHSO4+
+ -log_k 1.08
+Fe+2 + 2HS- = Fe(HS)2
+ -log_k 8.95
+Fe+2 + 3HS- = Fe(HS)3-
+ -log_k 10.987
+Fe+2 + HPO4-2 = FeHPO4
+ -log_k 3.6
+Fe+2 + H2PO4- = FeH2PO4+
+ -log_k 2.7
+ -gamma 5.4 0
+Fe+2 + F- = FeF+
+ -log_k 1.0
+Fe+2 = Fe+3 + e-
+ -log_k -13.02
+ -delta_h 9.680 kcal
+ -gamma 9.0 0
+Fe+3 + H2O = FeOH+2 + H+
+ -log_k -2.19
+ -delta_h 10.4 kcal
+ -gamma 5.0 0
+Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+
+ -log_k -5.67
+ -delta_h 17.1 kcal
+ -gamma 5.4 0
+Fe+3 + 3 H2O = Fe(OH)3 + 3 H+
+ -log_k -12.56
+ -delta_h 24.8 kcal
+Fe+3 + 4 H2O = Fe(OH)4- + 4 H+
+ -log_k -21.6
+ -delta_h 31.9 kcal
+ -gamma 5.4 0
+Fe+2 + 2H2O = Fe(OH)2 + 2H+
+ -log_k -20.57
+ -delta_h 28.565 kcal
+2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+
+ -log_k -2.95
+ -delta_h 13.5 kcal
+3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+
+ -log_k -6.3
+ -delta_h 14.3 kcal
+Fe+3 + Cl- = FeCl+2
+ -log_k 1.48
+ -delta_h 5.6 kcal
+ -gamma 5.0 0
+Fe+3 + 2 Cl- = FeCl2+
+ -log_k 2.13
+ -gamma 5.0 0
+Fe+3 + 3 Cl- = FeCl3
+ -log_k 1.13
+Fe+3 + SO4-2 = FeSO4+
+ -log_k 4.04
+ -delta_h 3.91 kcal
+ -gamma 5.0 0
+Fe+3 + HSO4- = FeHSO4+2
+ -log_k 2.48
+Fe+3 + 2 SO4-2 = Fe(SO4)2-
+ -log_k 5.38
+ -delta_h 4.60 kcal
+Fe+3 + HPO4-2 = FeHPO4+
+ -log_k 5.43
+ -delta_h 5.76 kcal
+ -gamma 5.0 0
+Fe+3 + H2PO4- = FeH2PO4+2
+ -log_k 5.43
+ -gamma 5.4 0
+Fe+3 + F- = FeF+2
+ -log_k 6.2
+ -delta_h 2.7 kcal
+ -gamma 5.0 0
+Fe+3 + 2 F- = FeF2+
+ -log_k 10.8
+ -delta_h 4.8 kcal
+ -gamma 5.0 0
+Fe+3 + 3 F- = FeF3
+ -log_k 14.0
+ -delta_h 5.4 kcal
+Mn+2 + H2O = MnOH+ + H+
+ -log_k -10.59
+ -delta_h 14.40 kcal
+ -gamma 5.0 0
+Mn+2 + 3H2O = Mn(OH)3- + 3H+
+ -log_k -34.8
+ -gamma 5.0 0
+Mn+2 + Cl- = MnCl+
+ -log_k 0.61
+ -gamma 5.0 0
+ -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 # ref. 2
+Mn+2 + 2 Cl- = MnCl2
+ -log_k 0.25
+ -Vm 1e-5 0 144 # ref. 2
+Mn+2 + 3 Cl- = MnCl3-
+ -log_k -0.31
+ -gamma 5.0 0
+ -Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1 # ref. 2
+Mn+2 + CO3-2 = MnCO3
+ -log_k 4.9
+Mn+2 + HCO3- = MnHCO3+
+ -log_k 1.95
+ -gamma 5.0 0
+Mn+2 + SO4-2 = MnSO4
+ -log_k 2.25
+ -delta_h 3.370 kcal
+ -Vm -1.31 -1.83 62.3 -2.7 # ref. 2
+Mn+2 + 2 NO3- = Mn(NO3)2
+ -log_k 0.6
+ -delta_h -0.396 kcal
+ -Vm 6.16 0 29.4 0 0.9 # ref. 2
+Mn+2 + F- = MnF+
+ -log_k 0.84
+ -gamma 5.0 0
+Mn+2 = Mn+3 + e-
+ -log_k -25.51
+ -delta_h 25.80 kcal
+ -gamma 9.0 0
+Al+3 + H2O = AlOH+2 + H+
+ -log_k -5.0
+ -delta_h 11.49 kcal
+ -analytic -38.253 0.0 -656.27 14.327
+ -gamma 5.4 0
+ -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # ref. 2 and Barta and Hepler, 1986, Can. J. Chem. 64, 353.
+Al+3 + 2 H2O = Al(OH)2+ + 2 H+
+ -log_k -10.1
+ -delta_h 26.90 kcal
+ -gamma 5.4 0
+ -analytic 88.50 0.0 -9391.6 -27.121
+Al+3 + 3 H2O = Al(OH)3 + 3 H+
+ -log_k -16.9
+ -delta_h 39.89 kcal
+ -analytic 226.374 0.0 -18247.8 -73.597
+Al+3 + 4 H2O = Al(OH)4- + 4 H+
+ -log_k -22.7
+ -delta_h 42.30 kcal
+ -analytic 51.578 0.0 -11168.9 -14.865
+ -gamma 4.5 0
+Al+3 + SO4-2 = AlSO4+
+ -log_k 3.5
+ -delta_h 2.29 kcal
+ -gamma 4.5 0
+Al+3 + 2SO4-2 = Al(SO4)2-
+ -log_k 5.0
+ -delta_h 3.11 kcal
+ -gamma 4.5 0
+Al+3 + HSO4- = AlHSO4+2
+ -log_k 0.46
+Al+3 + F- = AlF+2
+ -log_k 7.0
+ -delta_h 1.060 kcal
+ -gamma 5.4 0
+Al+3 + 2 F- = AlF2+
+ -log_k 12.7
+ -delta_h 1.980 kcal
+ -gamma 5.4 0
+Al+3 + 3 F- = AlF3
+ -log_k 16.8
+ -delta_h 2.160 kcal
+Al+3 + 4 F- = AlF4-
+ -log_k 19.4
+ -delta_h 2.20 kcal
+ -gamma 4.5 0
+# Al+3 + 5 F- = AlF5-2
+ # log_k 20.6
+ # delta_h 1.840 kcal
+# Al+3 + 6 F- = AlF6-3
+ # log_k 20.6
+ # delta_h -1.670 kcal
+H4SiO4 = H3SiO4- + H+
+ -log_k -9.83
+ -delta_h 6.12 kcal
+ -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0
+ -gamma 4 0
+ -Vm 7.94 1.0881 5.3224 -2.8240 1.4767 # supcrt + H2O in a1
+H4SiO4 = H2SiO4-2 + 2 H+
+ -log_k -23.0
+ -delta_h 17.6 kcal
+ -analytic -294.0184 -0.072650 11204.49 108.18466 -1119669.0
+ -gamma 5.4 0
+H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O
+ -log_k 30.18
+ -delta_h -16.260 kcal
+ -gamma 5.0 0
+ -Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt
+Ba+2 + H2O = BaOH+ + H+
+ -log_k -13.47
+ -gamma 5.0 0
+Ba+2 + CO3-2 = BaCO3
+ -log_k 2.71
+ -delta_h 3.55 kcal
+ -analytic 0.113 0.008721
+ -Vm .2907 -7.0717 8.5295 -2.4867 -.0300 # supcrt
+Ba+2 + HCO3- = BaHCO3+
+ -log_k 0.982
+ -delta_h 5.56 kcal
+ -analytic -3.0938 0.013669
+Ba+2 + SO4-2 = BaSO4
+ -log_k 2.7
+Sr+2 + H2O = SrOH+ + H+
+ -log_k -13.29
+ -gamma 5.0 0
+Sr+2 + CO3-2 + H+ = SrHCO3+
+ -log_k 11.509
+ -delta_h 2.489 kcal
+ -analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9
+ -gamma 5.4 0
+Sr+2 + CO3-2 = SrCO3
+ -log_k 2.81
+ -delta_h 5.22 kcal
+ -analytic -1.019 0.012826
+ -Vm -.1787 -8.2177 8.9799 -2.4393 -.0300 # supcrt
+Sr+2 + SO4-2 = SrSO4
+ -log_k 2.29
+ -delta_h 2.08 kcal
+ -Vm 6.7910 -.9666 6.1300 -2.7390 -.0010 # celestite solubility
+Li+ + SO4-2 = LiSO4-
+ -log_k 0.64
+ -gamma 5.0 0
+Cu+2 + e- = Cu+
+ -log_k 2.72
+ -delta_h 1.65 kcal
+ -gamma 2.5 0
+Cu+ + 2Cl- = CuCl2-
+ -log_k 5.50
+ -delta_h -0.42 kcal
+ -gamma 4.0 0
+Cu+ + 3Cl- = CuCl3-2
+ -log_k 5.70
+ -delta_h 0.26 kcal
+ -gamma 5.0 0.0
+Cu+2 + CO3-2 = CuCO3
+ -log_k 6.73
+Cu+2 + 2CO3-2 = Cu(CO3)2-2
+ -log_k 9.83
+Cu+2 + HCO3- = CuHCO3+
+ -log_k 2.7
+Cu+2 + Cl- = CuCl+
+ -log_k 0.43
+ -delta_h 8.65 kcal
+ -gamma 4.0 0
+ -Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1 # ref. 2
+Cu+2 + 2Cl- = CuCl2
+ -log_k 0.16
+ -delta_h 10.56 kcal
+ -Vm 26.8 0 -136 # ref. 2
+Cu+2 + 3Cl- = CuCl3-
+ -log_k -2.29
+ -delta_h 13.69 kcal
+ -gamma 4.0 0
+Cu+2 + 4Cl- = CuCl4-2
+ -log_k -4.59
+ -delta_h 17.78 kcal
+ -gamma 5.0 0
+Cu+2 + F- = CuF+
+ -log_k 1.26
+ -delta_h 1.62 kcal
+Cu+2 + H2O = CuOH+ + H+
+ -log_k -8.0
+ -gamma 4.0 0
+Cu+2 + 2 H2O = Cu(OH)2 + 2 H+
+ -log_k -13.68
+Cu+2 + 3 H2O = Cu(OH)3- + 3 H+
+ -log_k -26.9
+Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+
+ -log_k -39.6
+2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+
+ -log_k -10.359
+ -delta_h 17.539 kcal
+ -analytical 2.497 0.0 -3833.0
+Cu+2 + SO4-2 = CuSO4
+ -log_k 2.31
+ -delta_h 1.220 kcal
+ -Vm 5.21 0 -14.6 # ref. 2
+Cu+2 + 3HS- = Cu(HS)3-
+ -log_k 25.9
+Zn+2 + H2O = ZnOH+ + H+
+ -log_k -8.96
+ -delta_h 13.4 kcal
+Zn+2 + 2 H2O = Zn(OH)2 + 2 H+
+ -log_k -16.9
+Zn+2 + 3 H2O = Zn(OH)3- + 3 H+
+ -log_k -28.4
+Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+
+ -log_k -41.2
+Zn+2 + Cl- = ZnCl+
+ -log_k 0.43
+ -delta_h 7.79 kcal
+ -gamma 4.0 0
+ -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 # ref. 2
+Zn+2 + 2 Cl- = ZnCl2
+ -log_k 0.45
+ -delta_h 8.5 kcal
+ -Vm -10.1 4.57 241 -2.97 -1e-3 # ref. 2
+Zn+2 + 3Cl- = ZnCl3-
+ -log_k 0.5
+ -delta_h 9.56 kcal
+ -gamma 4.0 0
+ -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 # ref. 2
+Zn+2 + 4Cl- = ZnCl4-2
+ -log_k 0.2
+ -delta_h 10.96 kcal
+ -gamma 5.0 0
+ -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 # ref. 2
+Zn+2 + H2O + Cl- = ZnOHCl + H+
+ -log_k -7.48
+Zn+2 + 2HS- = Zn(HS)2
+ -log_k 14.94
+Zn+2 + 3HS- = Zn(HS)3-
+ -log_k 16.1
+Zn+2 + CO3-2 = ZnCO3
+ -log_k 5.3
+Zn+2 + 2CO3-2 = Zn(CO3)2-2
+ -log_k 9.63
+Zn+2 + HCO3- = ZnHCO3+
+ -log_k 2.1
+Zn+2 + SO4-2 = ZnSO4
+ -log_k 2.37
+ -delta_h 1.36 kcal
+ -Vm 2.51 0 18.8 # ref. 2
+Zn+2 + 2SO4-2 = Zn(SO4)2-2
+ -log_k 3.28
+ -Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1 # ref. 2
+Zn+2 + Br- = ZnBr+
+ -log_k -0.58
+Zn+2 + 2Br- = ZnBr2
+ -log_k -0.98
+Zn+2 + F- = ZnF+
+ -log_k 1.15
+ -delta_h 2.22 kcal
+Cd+2 + H2O = CdOH+ + H+
+ -log_k -10.08
+ -delta_h 13.1 kcal
+Cd+2 + 2 H2O = Cd(OH)2 + 2 H+
+ -log_k -20.35
+Cd+2 + 3 H2O = Cd(OH)3- + 3 H+
+ -log_k -33.3
+Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+
+ -log_k -47.35
+2Cd+2 + H2O = Cd2OH+3 + H+
+ -log_k -9.39
+ -delta_h 10.9 kcal
+Cd+2 + H2O + Cl- = CdOHCl + H+
+ -log_k -7.404
+ -delta_h 4.355 kcal
+Cd+2 + NO3- = CdNO3+
+ -log_k 0.4
+ -delta_h -5.2 kcal
+ -Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1 # ref. 2
+Cd+2 + Cl- = CdCl+
+ -log_k 1.98
+ -delta_h 0.59 kcal
+ -Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1 # ref. 2
+Cd+2 + 2 Cl- = CdCl2
+ -log_k 2.6
+ -delta_h 1.24 kcal
+ -Vm 5.53 # ref. 2
+Cd+2 + 3 Cl- = CdCl3-
+ -log_k 2.4
+ -delta_h 3.9 kcal
+ -Vm 4.6 0 83.9 0 0 0 0 0 0 1 # ref. 2
+Cd+2 + CO3-2 = CdCO3
+ -log_k 2.9
+Cd+2 + 2CO3-2 = Cd(CO3)2-2
+ -log_k 6.4
+Cd+2 + HCO3- = CdHCO3+
+ -log_k 1.5
+Cd+2 + SO4-2 = CdSO4
+ -log_k 2.46
+ -delta_h 1.08 kcal
+ -Vm 10.4 0 57.9 # ref. 2
+Cd+2 + 2SO4-2 = Cd(SO4)2-2
+ -log_k 3.5
+ -Vm -6.29 0 -93 0 9.5 7 0 0 0 1 # ref. 2
+Cd+2 + Br- = CdBr+
+ -log_k 2.17
+ -delta_h -0.81 kcal
+Cd+2 + 2Br- = CdBr2
+ -log_k 2.9
+Cd+2 + F- = CdF+
+ -log_k 1.1
+Cd+2 + 2F- = CdF2
+ -log_k 1.5
+Cd+2 + HS- = CdHS+
+ -log_k 10.17
+Cd+2 + 2HS- = Cd(HS)2
+ -log_k 16.53
+Cd+2 + 3HS- = Cd(HS)3-
+ -log_k 18.71
+Cd+2 + 4HS- = Cd(HS)4-2
+ -log_k 20.9
+Pb+2 + H2O = PbOH+ + H+
+ -log_k -7.71
+Pb+2 + 2 H2O = Pb(OH)2 + 2 H+
+ -log_k -17.12
+Pb+2 + 3 H2O = Pb(OH)3- + 3 H+
+ -log_k -28.06
+Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+
+ -log_k -39.7
+2 Pb+2 + H2O = Pb2OH+3 + H+
+ -log_k -6.36
+Pb+2 + Cl- = PbCl+
+ -log_k 1.6
+ -delta_h 4.38 kcal
+ -Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6 # supcrt
+Pb+2 + 2 Cl- = PbCl2
+ -log_k 1.8
+ -delta_h 1.08 kcal
+ -Vm 6.5402 8.1879 2.5318 -3.1175 -.0300 # supcrt
+Pb+2 + 3 Cl- = PbCl3-
+ -log_k 1.7
+ -delta_h 2.17 kcal
+ -Vm 11.0396 19.1743 -1.7863 -3.5717 .7356 # supcrt
+Pb+2 + 4 Cl- = PbCl4-2
+ -log_k 1.38
+ -delta_h 3.53 kcal
+ -Vm 16.4150 32.2997 -6.9452 -4.1143 2.3118 # supcrt
+Pb+2 + CO3-2 = PbCO3
+ -log_k 7.24
+Pb+2 + 2 CO3-2 = Pb(CO3)2-2
+ -log_k 10.64
+Pb+2 + HCO3- = PbHCO3+
+ -log_k 2.9
+Pb+2 + SO4-2 = PbSO4
+ -log_k 2.75
+Pb+2 + 2 SO4-2 = Pb(SO4)2-2
+ -log_k 3.47
+Pb+2 + 2HS- = Pb(HS)2
+ -log_k 15.27
+Pb+2 + 3HS- = Pb(HS)3-
+ -log_k 16.57
+3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+
+ -log_k -23.88
+ -delta_h 26.5 kcal
+Pb+2 + NO3- = PbNO3+
+ -log_k 1.17
+Pb+2 + Br- = PbBr+
+ -log_k 1.77
+ -delta_h 2.88 kcal
+Pb+2 + 2Br- = PbBr2
+ -log_k 1.44
+Pb+2 + F- = PbF+
+ -log_k 1.25
+Pb+2 + 2F- = PbF2
+ -log_k 2.56
+Pb+2 + 3F- = PbF3-
+ -log_k 3.42
+Pb+2 + 4F- = PbF4-2
+ -log_k 3.1
+
+PHASES
+Calcite
+ CaCO3 = CO3-2 + Ca+2
+ -log_k -8.48
+ -delta_h -2.297 kcal
+ -analytic -171.9065 -0.077993 2839.319 71.595
+ -Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3)
+Aragonite
+ CaCO3 = CO3-2 + Ca+2
+ -log_k -8.336
+ -delta_h -2.589 kcal
+ -analytic -171.9773 -0.077993 2903.293 71.595
+ -Vm 34.04
+Dolomite
+ CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
+ -log_k -17.09
+ -delta_h -9.436 kcal
+ -Vm 64.5
+Siderite
+ FeCO3 = Fe+2 + CO3-2
+ -log_k -10.89
+ -delta_h -2.480 kcal
+ -Vm 29.2
+Rhodochrosite
+ MnCO3 = Mn+2 + CO3-2
+ -log_k -11.13
+ -delta_h -1.430 kcal
+ -Vm 31.1
+Strontianite
+ SrCO3 = Sr+2 + CO3-2
+ -log_k -9.271
+ -delta_h -0.400 kcal
+ -analytic 155.0305 0.0 -7239.594 -56.58638
+ -Vm 39.69
+Witherite
+ BaCO3 = Ba+2 + CO3-2
+ -log_k -8.562
+ -delta_h 0.703 kcal
+ -analytic 607.642 0.121098 -20011.25 -236.4948
+ -Vm 46
+Gypsum
+ CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
+ -log_k -4.58
+ -delta_h -0.109 kcal
+ -analytic 68.2401 0.0 -3221.51 -25.0627
+ -analytical_expression 93.7 5.99E-03 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62
+ -Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol)
+Anhydrite
+ CaSO4 = Ca+2 + SO4-2
+ -log_k -4.36
+ -delta_h -1.710 kcal
+ -analytic 84.90 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323.
+ -Vm 46.1 # 136.14 / 2.95
+Celestite
+ SrSO4 = Sr+2 + SO4-2
+ -log_k -6.63
+ -delta_h -4.037 kcal
+# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0
+ -analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464.
+ -Vm 46.4
+Barite
+ BaSO4 = Ba+2 + SO4-2
+ -log_k -9.97
+ -delta_h 6.35 kcal
+ -analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960
+ -Vm 52.9
+Hydroxyapatite
+ Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2
+ -log_k -3.421
+ -delta_h -36.155 kcal
+ -Vm 128.9
+Fluorite
+ CaF2 = Ca+2 + 2 F-
+ -log_k -10.6
+ -delta_h 4.69 kcal
+ -analytic 66.348 0.0 -4298.2 -25.271
+ -Vm 15.7
+SiO2(a)
+ SiO2 + 2 H2O = H4SiO4
+ -log_k -2.71
+ -delta_h 3.340 kcal
+ -analytic -0.26 0.0 -731.0
+Chalcedony
+ SiO2 + 2 H2O = H4SiO4
+ -log_k -3.55
+ -delta_h 4.720 kcal
+ -analytic -0.09 0.0 -1032.0
+ -Vm 23.1
+Quartz
+ SiO2 + 2 H2O = H4SiO4
+ -log_k -3.98
+ -delta_h 5.990 kcal
+ -analytic 0.41 0.0 -1309.0
+ -Vm 22.67
+Gibbsite
+ Al(OH)3 + 3 H+ = Al+3 + 3 H2O
+ -log_k 8.11
+ -delta_h -22.800 kcal
+ -Vm 32.22
+Al(OH)3(a)
+ Al(OH)3 + 3 H+ = Al+3 + 3 H2O
+ -log_k 10.8
+ -delta_h -26.500 kcal
+Kaolinite
+ Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3
+ -log_k 7.435
+ -delta_h -35.300 kcal
+ -Vm 99.35
+Albite
+ NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4
+ -log_k -18.002
+ -delta_h 25.896 kcal
+ -Vm 101.31
+Anorthite
+ CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4
+ -log_k -19.714
+ -delta_h 11.580 kcal
+ -Vm 105.05
+K-feldspar
+ KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4
+ -log_k -20.573
+ -delta_h 30.820 kcal
+ -Vm 108.15
+K-mica
+ KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4
+ -log_k 12.703
+ -delta_h -59.376 kcal
+Chlorite(14A)
+ Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O
+ -log_k 68.38
+ -delta_h -151.494 kcal
+Ca-Montmorillonite
+ Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+
+ -log_k -45.027
+ -delta_h 58.373 kcal
+ -Vm 156.16
+Talc
+ Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4
+ -log_k 21.399
+ -delta_h -46.352 kcal
+ -Vm 68.34
+Illite
+ K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ + 0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+
+ -log_k -40.267
+ -delta_h 54.684 kcal
+ -Vm 141.48
+Chrysotile
+ Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2
+ -log_k 32.2
+ -delta_h -46.800 kcal
+ -analytic 13.248 0.0 10217.1 -6.1894
+ -Vm 106.5808 # 277.11/2.60
+Sepiolite
+ Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4
+ -log_k 15.760
+ -delta_h -10.700 kcal
+ -Vm 143.765
+Sepiolite(d)
+ Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4
+ -log_k 18.66
+Hematite
+ Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
+ -log_k -4.008
+ -delta_h -30.845 kcal
+ -Vm 30.39
+Goethite
+ FeOOH + 3 H+ = Fe+3 + 2 H2O
+ -log_k -1.0
+ -delta_h -14.48 kcal
+ -Vm 20.84
+Fe(OH)3(a)
+ Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O
+ -log_k 4.891
+Pyrite
+ FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS-
+ -log_k -18.479
+ -delta_h 11.300 kcal
+ -Vm 23.48
+FeS(ppt)
+ FeS + H+ = Fe+2 + HS-
+ -log_k -3.915
+Mackinawite
+ FeS + H+ = Fe+2 + HS-
+ -log_k -4.648
+ -Vm 20.45
+Sulfur
+ S + 2H+ + 2e- = H2S
+ -log_k 4.882
+ -delta_h -9.5 kcal
+Vivianite
+ Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O
+ -log_k -36.0
+Pyrolusite # H2O added for surface calc's
+ MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O
+ -log_k 41.38
+ -delta_h -65.110 kcal
+Hausmannite
+ Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O
+ -log_k 61.03
+ -delta_h -100.640 kcal
+Manganite
+ MnOOH + 3 H+ + e- = Mn+2 + 2 H2O
+ -log_k 25.34
+Pyrochroite
+ Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O
+ -log_k 15.2
+Halite
+ NaCl = Cl- + Na+
+ log_k 1.570
+ -delta_h 1.37
+ #-analytic -713.4616 -.1201241 37302.21 262.4583 -2106915.
+ -Vm 27.1
+Sylvite
+ KCl = K+ + Cl-
+ log_k 0.900
+ -delta_h 8.5
+ # -analytic 3.984 0.0 -919.55
+ Vm 37.5
+CO2(g)
+ CO2 = CO2
+ -log_k -1.468
+ -delta_h -4.776 kcal
+ -analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5
+ -T_c 304.2 # critical T, K
+ -P_c 72.86 # critical P, atm
+ -Omega 0.225 # acentric factor
+H2O(g)
+ H2O = H2O
+ -log_k 1.506; delta_h -44.03 kJ
+ -T_c 647.3
+ -P_c 217.60
+ -Omega 0.344
+ -analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6
+
+# Gases from LLNL...
+O2(g)
+ O2 = O2
+ -log_k -2.8983
+ -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5
+ -T_c 154.6; -P_c 49.80; -Omega 0.021
+H2(g)
+ H2 = H2
+ -log_k -3.1050
+ -delta_h -4.184 kJ
+ -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5
+ -T_c 33.2; -P_c 12.80; -Omega -0.225
+N2(g)
+ N2 = N2
+ -log_k -3.1864
+ -analytic -58.453 1.818e-3 3199 17.909 -27460
+ -T_c 126.2; -P_c 33.50; -Omega 0.039
+H2S(g)
+ H2S = H+ + HS-
+ -log_k -7.9759
+ -analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56
+ -T_c 373.2; -P_c 88.20; -Omega 0.1
+CH4(g)
+ CH4 = CH4
+ -log_k -2.8
+ -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C
+ -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008
+#Amm(g)
+# Amm = Amm
+NH3(g)
+ NH3 = NH3
+ -log_k 1.7966
+ -analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192
+ -T_c 405.6; -P_c 111.3; -Omega 0.25
+# redox-uncoupled gases
+Oxg(g)
+ Oxg = Oxg
+ -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5
+ -T_c 154.6 ; -P_c 49.80 ; -Omega 0.021
+Hdg(g)
+ Hdg = Hdg
+ -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5
+ -T_c 33.2 ; -P_c 12.80 ; -Omega -0.225
+Ntg(g)
+ Ntg = Ntg
+ -analytic -58.453 1.81800e-3 3199 17.909 -27460
+ T_c 126.2 ; -P_c 33.50 ; -Omega 0.039
+Mtg(g)
+ Mtg = Mtg
+ -log_k -2.8
+ -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C
+ -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008
+H2Sg(g)
+ H2Sg = H+ + HSg-
+ -analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56
+ -T_c 373.2 ; -P_c 88.20 ; -Omega 0.1
+Melanterite
+ FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2
+ -log_k -2.209
+ -delta_h 4.910 kcal
+ -analytic 1.447 -0.004153 0.0 0.0 -214949.0
+Alunite
+ KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6H2O
+ -log_k -1.4
+ -delta_h -50.250 kcal
+Jarosite-K
+ KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2
+ -log_k -9.21
+ -delta_h -31.280 kcal
+Zn(OH)2(e)
+ Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+ -log_k 11.5
+Smithsonite
+ ZnCO3 = Zn+2 + CO3-2
+ -log_k -10.0
+ -delta_h -4.36 kcal
+Sphalerite
+ ZnS + H+ = Zn+2 + HS-
+ -log_k -11.618
+ -delta_h 8.250 kcal
+Willemite 289
+ Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4
+ -log_k 15.33
+ -delta_h -33.37 kcal
+Cd(OH)2
+ Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O
+ -log_k 13.65
+Otavite 315
+ CdCO3 = Cd+2 + CO3-2
+ -log_k -12.1
+ -delta_h -0.019 kcal
+CdSiO3 328
+ CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4
+ -log_k 9.06
+ -delta_h -16.63 kcal
+CdSO4 329
+ CdSO4 = Cd+2 + SO4-2
+ -log_k -0.1
+ -delta_h -14.74 kcal
+Cerussite 365
+ PbCO3 = Pb+2 + CO3-2
+ -log_k -13.13
+ -delta_h 4.86 kcal
+Anglesite 384
+ PbSO4 = Pb+2 + SO4-2
+ -log_k -7.79
+ -delta_h 2.15 kcal
+Pb(OH)2 389
+ Pb(OH)2 + 2H+ = Pb+2 + 2H2O
+ -log_k 8.15
+ -delta_h -13.99 kcal
+
+EXCHANGE_MASTER_SPECIES
+ X X-
+EXCHANGE_SPECIES
+ X- = X-
+ -log_k 0.0
+
+ Na+ + X- = NaX
+ -log_k 0.0
+ -gamma 4.08 0.082
+
+ K+ + X- = KX
+ -log_k 0.7
+ -gamma 3.5 0.015
+ -delta_h -4.3 # Jardine & Sparks, 1984
+
+ Li+ + X- = LiX
+ -log_k -0.08
+ -gamma 6.0 0
+ -delta_h 1.4 # Merriam & Thomas, 1956
+
+# !!!!!
+# H+ + X- = HX
+# -log_k 1.0
+# -gamma 9.0 0
+
+# AmmH+ + X- = AmmHX
+ NH4+ + X- = NH4X
+ -log_k 0.6
+ -gamma 2.5 0
+ -delta_h -2.4 # Laudelout et al., 1968
+
+ Ca+2 + 2X- = CaX2
+ -log_k 0.8
+ -gamma 5.0 0.165
+ -delta_h 7.2 # Van Bladel & Gheyl, 1980
+
+ Mg+2 + 2X- = MgX2
+ -log_k 0.6
+ -gamma 5.5 0.2
+ -delta_h 7.4 # Laudelout et al., 1968
+
+ Sr+2 + 2X- = SrX2
+ -log_k 0.91
+ -gamma 5.26 0.121
+ -delta_h 5.5 # Laudelout et al., 1968
+
+ Ba+2 + 2X- = BaX2
+ -log_k 0.91
+ -gamma 4.0 0.153
+ -delta_h 4.5 # Laudelout et al., 1968
+
+ Mn+2 + 2X- = MnX2
+ -log_k 0.52
+ -gamma 6.0 0
+
+ Fe+2 + 2X- = FeX2
+ -log_k 0.44
+ -gamma 6.0 0
+
+ Cu+2 + 2X- = CuX2
+ -log_k 0.6
+ -gamma 6.0 0
+
+ Zn+2 + 2X- = ZnX2
+ -log_k 0.8
+ -gamma 5.0 0
+
+ Cd+2 + 2X- = CdX2
+ -log_k 0.8
+ -gamma 0.0 0
+
+ Pb+2 + 2X- = PbX2
+ -log_k 1.05
+ -gamma 0.0 0
+
+ Al+3 + 3X- = AlX3
+ -log_k 0.41
+ -gamma 9.0 0
+
+ AlOH+2 + 2X- = AlOHX2
+ -log_k 0.89
+ -gamma 0.0 0
+
+SURFACE_MASTER_SPECIES
+ Hfo_s Hfo_sOH
+ Hfo_w Hfo_wOH
+SURFACE_SPECIES
+# All surface data from
+# Dzombak and Morel, 1990
+#
+#
+# Acid-base data from table 5.7
+#
+# strong binding site--Hfo_s,
+
+ Hfo_sOH = Hfo_sOH
+ -log_k 0
+
+ Hfo_sOH + H+ = Hfo_sOH2+
+ -log_k 7.29 # = pKa1,int
+
+ Hfo_sOH = Hfo_sO- + H+
+ -log_k -8.93 # = -pKa2,int
+
+# weak binding site--Hfo_w
+
+ Hfo_wOH = Hfo_wOH
+ -log_k 0
+
+ Hfo_wOH + H+ = Hfo_wOH2+
+ -log_k 7.29 # = pKa1,int
+
+ Hfo_wOH = Hfo_wO- + H+
+ -log_k -8.93 # = -pKa2,int
+###############################################
+# CATIONS #
+###############################################
+#
+# Cations from table 10.1 or 10.5
+#
+# Calcium
+ Hfo_sOH + Ca+2 = Hfo_sOHCa+2
+ -log_k 4.97
+
+ Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+
+ -log_k -5.85
+# Strontium
+ Hfo_sOH + Sr+2 = Hfo_sOHSr+2
+ -log_k 5.01
+
+ Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+
+ -log_k -6.58
+
+ Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+
+ -log_k -17.6
+# Barium
+ Hfo_sOH + Ba+2 = Hfo_sOHBa+2
+ -log_k 5.46
+
+ Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+
+ -log_k -7.2 # table 10.5
+#
+# Cations from table 10.2
+#
+# Cadmium
+ Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+
+ -log_k 0.47
+
+ Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+
+ -log_k -2.91
+# Zinc
+ Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+
+ -log_k 0.99
+
+ Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+
+ -log_k -1.99
+# Copper
+ Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+
+ -log_k 2.89
+
+ Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+
+ -log_k 0.6 # table 10.5
+# Lead
+ Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+
+ -log_k 4.65
+
+ Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+
+ -log_k 0.3 # table 10.5
+#
+# Derived constants table 10.5
+#
+# Magnesium
+ Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+
+ -log_k -4.6
+# Manganese
+ Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+
+ -log_k -0.4 # table 10.5
+
+ Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+
+ -log_k -3.5 # table 10.5
+# Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, EST 36, 3096
+ Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+
+ -log_k -0.95
+# Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M
+ Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+
+ -log_k -2.98
+
+ Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+
+ -log_k -11.55
+###############################################
+# ANIONS #
+###############################################
+#
+# Anions from table 10.6
+#
+# Phosphate
+ Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O
+ -log_k 31.29
+
+ Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O
+ -log_k 25.39
+
+ Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O
+ -log_k 17.72
+#
+# Anions from table 10.7
+#
+# Borate
+ Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O
+ -log_k 0.62
+#
+# Anions from table 10.8
+#
+# Sulfate
+ Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O
+ -log_k 7.78
+
+ Hfo_wOH + SO4-2 = Hfo_wOHSO4-2
+ -log_k 0.79
+#
+# Derived constants table 10.10
+#
+ Hfo_wOH + F- + H+ = Hfo_wF + H2O
+ -log_k 8.7
+
+ Hfo_wOH + F- = Hfo_wOHF-
+ -log_k 1.6
+#
+# Carbonate: Van Geen et al., 1994 reoptimized for D&M model
+#
+ Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O
+ -log_k 12.56
+
+ Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O
+ -log_k 20.62
+#
+# Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research, 33, 3413-3422.
+#
+ Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28
+ Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22
+ Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69
+RATES
+
+###########
+#Quartz
+###########
+#
+#######
+# Example of quartz kinetic rates block:
+# KINETICS
+# Quartz
+# -m0 158.8 # 90 % Qu
+# -parms 0.146 1.5
+# -step 3.1536e8 in 10
+# -tol 1e-12
+
+Quartz
+ -start
+1 REM Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683
+2 REM k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol
+3 REM sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259)
+4 REM PARM(1) = Specific area of Quartz, m^2/mol Quartz
+5 REM PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35
+
+10 dif_temp = 1/TK - 1/298
+20 pk_w = 13.7 + 4700.4 * dif_temp
+40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz"))
+# Integrate...
+50 SAVE moles * TIME
+ -end
+
+###########
+#K-feldspar
+###########
+#
+# Sverdrup and Warfvinge, 1995, Estimating field weathering rates
+# using laboratory kinetics: Reviews in mineralogy and geochemistry,
+# vol. 31, p. 485-541.
+#
+# As described in:
+# Appelo and Postma, 2005, Geochemistry, groundwater
+# and pollution, 2nd Edition: A.A. Balkema Publishers,
+# p. 162-163 and 395-399.
+#
+# Assume soil is 10% K-feldspar by mass in 1 mm spheres (radius 0.05 mm)
+# Assume density of rock and Kspar is 2600 kg/m^3 = 2.6 kg/L
+# GFW Kspar 0.278 kg/mol
+#
+# Moles of Kspar per liter pore space calculation:
+# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space
+# Mass of Kspar per liter pore space 6.07x0.1 = 0.607 kg Kspar/L pore space
+# Moles of Kspar per liter pore space 0.607/0.278 = 2.18 mol Kspar/L pore space
+#
+# Specific area calculation:
+# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Kspar/sphere
+# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Kspar/sphere
+# Moles of Kspar in sphere 1.36e-9/0.278 = 4.90e-9 mol Kspar/sphere
+# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere
+# Specific area of K-feldspar in sphere 3.14e-8/4.90e-9 = 6.41 m^2/mol Kspar
+#
+#
+# Example of KINETICS data block for K-feldspar rate:
+# KINETICS 1
+# K-feldspar
+# -m0 2.18 # 10% Kspar, 0.1 mm cubes
+# -m 2.18 # Moles per L pore space
+# -parms 6.41 0.1 # m^2/mol Kspar, fraction adjusts lab rate to field rate
+# -time 1.5 year in 40
+
+K-feldspar
+ -start
+1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
+2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar
+3 REM PARM(2) = Adjusts lab rate to field rate
+4 REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
+5 REM K-Feldspar parameters
+10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3
+20 RESTORE 10
+30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH
+40 DATA 3500, 2000, 2500, 2000
+50 RESTORE 40
+60 READ e_H, e_H2O, e_OH, e_CO2
+70 pk_CO2 = 13
+80 n_CO2 = 0.6
+100 REM Generic rate follows
+110 dif_temp = 1/TK - 1/281
+120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
+130 REM rate by H+
+140 pk_H = pk_H + e_H * dif_temp
+150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)
+160 REM rate by hydrolysis
+170 pk_H2O = pk_H2O + e_H2O * dif_temp
+180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC)
+190 REM rate by OH-
+200 pk_OH = pk_OH + e_OH * dif_temp
+210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH
+220 REM rate by CO2
+230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp
+240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2
+250 rate = rate_H + rate_H2O + rate_OH + rate_CO2
+260 area = PARM(1) * M0 *(M/M0)^0.67
+270 rate = PARM(2) * area * rate * (1-SR("K-feldspar"))
+280 moles = rate * TIME
+290 SAVE moles
+ -end
+
+
+###########
+#Albite
+###########
+#
+# Sverdrup and Warfvinge, 1995, Estimating field weathering rates
+# using laboratory kinetics: Reviews in mineralogy and geochemistry,
+# vol. 31, p. 485-541.
+#
+# As described in:
+# Appelo and Postma, 2005, Geochemistry, groundwater
+# and pollution, 2nd Edition: A.A. Balkema Publishers,
+# p. 162-163 and 395-399.
+#
+# Example of KINETICS data block for Albite rate:
+# KINETICS 1
+# Albite
+# -m0 0.46 # 2% Albite, 0.1 mm cubes
+# -m 0.46 # Moles per L pore space
+# -parms 6.04 0.1 # m^2/mol Albite, fraction adjusts lab rate to field rate
+# -time 1.5 year in 40
+#
+# Assume soil is 2% Albite by mass in 1 mm spheres (radius 0.05 mm)
+# Assume density of rock and Albite is 2600 kg/m^3 = 2.6 kg/L
+# GFW Albite 0.262 kg/mol
+#
+# Moles of Albite per liter pore space calculation:
+# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space
+# Mass of Albite per liter pore space 6.07x0.02 = 0.121 kg Albite/L pore space
+# Moles of Albite per liter pore space 0.607/0.262 = 0.46 mol Albite/L pore space
+#
+# Specific area calculation:
+# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Albite/sphere
+# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Albite/sphere
+# Moles of Albite in sphere 1.36e-9/0.262 = 5.20e-9 mol Albite/sphere
+# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere
+# Specific area of Albite in sphere 3.14e-8/5.20e-9 = 6.04 m^2/mol Albite
+
+Albite
+ -start
+1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
+2 REM PARM(1) = Specific area of Albite m^2/mol Albite
+3 REM PARM(2) = Adjusts lab rate to field rate
+4 REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
+5 REM Albite parameters
+10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3
+20 RESTORE 10
+30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH
+40 DATA 3500, 2000, 2500, 2000
+50 RESTORE 40
+60 READ e_H, e_H2O, e_OH, e_CO2
+70 pk_CO2 = 13
+80 n_CO2 = 0.6
+100 REM Generic rate follows
+110 dif_temp = 1/TK - 1/281
+120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
+130 REM rate by H+
+140 pk_H = pk_H + e_H * dif_temp
+150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)
+160 REM rate by hydrolysis
+170 pk_H2O = pk_H2O + e_H2O * dif_temp
+180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC)
+190 REM rate by OH-
+200 pk_OH = pk_OH + e_OH * dif_temp
+210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH
+220 REM rate by CO2
+230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp
+240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2
+250 rate = rate_H + rate_H2O + rate_OH + rate_CO2
+260 area = PARM(1) * M0 *(M/M0)^0.67
+270 rate = PARM(2) * area * rate * (1-SR("Albite"))
+280 moles = rate * TIME
+290 SAVE moles
+ -end
+
+########
+#Calcite
+########
+# Example of KINETICS data block for calcite rate,
+# in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257.
+# KINETICS 1
+# Calcite
+# -tol 1e-8
+# -m0 3.e-3
+# -m 3.e-3
+# -parms 1.67e5 0.6 # cm^2/mol calcite, exp factor
+# -time 1 day
+
+Calcite
+ -start
+1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite
+2 REM PARM(2) = exponent for M/M0
+
+10 si_cc = SI("Calcite")
+20 IF (M <= 0 and si_cc < 0) THEN GOTO 200
+30 k1 = 10^(0.198 - 444.0 / TK )
+40 k2 = 10^(2.84 - 2177.0 /TK )
+50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317.0 / TK)
+60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737.0 / TK )
+80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M
+110 rate = area * (k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O"))
+120 rate = rate * (1 - 10^(2/3*si_cc))
+130 moles = rate * 0.001 * TIME # convert from mmol to mol
+200 SAVE moles
+ -end
+
+#######
+#Pyrite
+#######
+#
+# Williamson, M.A. and Rimstidt, J.D., 1994,
+# Geochimica et Cosmochimica Acta, v. 58, p. 5443-5454,
+# rate equation is mol m^-2 s^-1.
+#
+# Example of KINETICS data block for pyrite rate:
+# KINETICS 1
+# Pyrite
+# -tol 1e-8
+# -m0 5.e-4
+# -m 5.e-4
+# -parms 0.3 0.67 .5 -0.11
+# -time 1 day in 10
+Pyrite
+ -start
+1 REM Williamson and Rimstidt, 1994
+2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite)
+3 REM PARM(2) = exp for (M/M0)
+4 REM PARM(3) = exp for O2
+5 REM PARM(4) = exp for H+
+
+10 REM Dissolution in presence of DO
+20 if (M <= 0) THEN GOTO 200
+30 if (SI("Pyrite") >= 0) THEN GOTO 200
+40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+")
+50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0)
+60 moles = 10^(log_area + log_rate) * TIME
+200 SAVE moles
+ -end
+
+##########
+#Organic_C
+##########
+#
+# Example of KINETICS data block for SOC (sediment organic carbon):
+# KINETICS 1
+# Organic_C
+# -formula C
+# -tol 1e-8
+# -m 5e-3 # SOC in mol
+# -time 30 year in 15
+Organic_C
+ -start
+1 REM Additive Monod kinetics for SOC (sediment organic carbon)
+2 REM Electron acceptors: O2, NO3, and SO4
+
+10 if (M <= 0) THEN GOTO 200
+20 mO2 = MOL("O2")
+30 mNO3 = TOT("N(5)")
+40 mSO4 = TOT("S(6)")
+50 k_O2 = 1.57e-9 # 1/sec
+60 k_NO3 = 1.67e-11 # 1/sec
+70 k_SO4 = 1.e-13 # 1/sec
+80 rate = k_O2 * mO2/(2.94e-4 + mO2)
+90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3)
+100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4)
+110 moles = rate * M * (M/M0) * TIME
+200 SAVE moles
+ -end
+
+###########
+#Pyrolusite
+###########
+#
+# Postma, D. and Appelo, C.A.J., 2000, GCA, vol. 64, pp. 1237-1247.
+# Rate equation given as mol L^-1 s^-1
+#
+# Example of KINETICS data block for Pyrolusite
+# KINETICS 1-12
+# Pyrolusite
+# -tol 1.e-7
+# -m0 0.1
+# -m 0.1
+# -time 0.5 day in 10
+Pyrolusite
+ -start
+10 if (M <= 0) THEN GOTO 200
+20 sr_pl = SR("Pyrolusite")
+30 if (sr_pl > 1) THEN GOTO 100
+40 REM sr_pl <= 1, undersaturated
+50 Fe_t = TOT("Fe(2)")
+60 if Fe_t < 1e-8 then goto 200
+70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl)
+80 GOTO 200
+100 REM sr_pl > 1, supersaturated
+110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME
+200 SAVE moles * SOLN_VOL
+ -end
+END
+
+# For the reaction aA + bB = cC + dD,
+# with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B),
+# PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT).
+# Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin.
+# Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS.
+# Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
+# hard-coded in calc_PR():
+# kij CH4 CO2 H2S N2
+# H2O 0.49 0.19 0.19 0.49
+# =============================================================================================
+# The molar volumes of solids are entered with
+# -Vm vm cm3/mol
+# vm is the molar volume, cm3/mol (default), but dm3/mol and m3/mol are permitted.
+# Data for minerals' vm (= MW (g/mol) / rho (g/cm3)) are defined using rho from
+# Deer, Howie and Zussman, The rock-forming minerals, Longman.
+# --------------------
+# Temperature- and pressure-dependent volumina of aqueous species are calculated with a Redlich-
+# type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with
+# -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4
+# The volume (cm3/mol) is
+# Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb) + a3 / (T - 228) +
+# a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn)
+# + z^2 / 2 * Av * f(I^0.5)
+# + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4
+# Volumina at I = 0 are obtained using supcrt92 formulas (Johnson et al., 1992, CG 18, 899).
+# 41.84 transforms cal/bar/mol into cm3/mol.
+# pb is pressure in bar.
+# W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation,
+# W is fitted on measured solution densities.
+# z is charge of the solute species.
+# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic).
+# a0 is the ion-size parameter in the extended Debye-Hückel equation:
+# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
+# a0 = -gamma x for cations, = 0 for anions.
+# For details, consult ref. 1.
+#
+# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67.
+# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725.
+# ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113.
+#
+# =============================================================================================
+# It remains the responsibility of the user to check the calculated results, for example with
+# measured solubilities as a function of (P, T).
+
diff --git a/web/content/docs/benchmarks/reactive-transport/exchange/exchange.md b/web/content/docs/benchmarks/reactive-transport/exchange/exchange.md
new file mode 100644
index 00000000000..bc53d0b20c6
--- /dev/null
+++ b/web/content/docs/benchmarks/reactive-transport/exchange/exchange.md
@@ -0,0 +1,35 @@
++++
+author = "Jaime Garibay-Rodriguez, Renchao Lu, Vanessa Montoya"
+weight = 142
+project = "Parabolic/ComponentTransport/ReactiveTransport/CationExchange/exchange.prj"
+date = "2019-07-08T14:41:09+01:00"
+title = "Transport and Cation Exchange"
+
+[menu]
+ [menu.benchmarks]
+ parent = "Reactive Transport"
+
++++
+
+{{< data-link >}}
+
+## Overview
+
+This benchmark simulates the chemical composition of the effluent from a column containing a cation exchanger (Example 11 in the PHREEQC 3 documentation).
+The following setup is used for the simulation:
+
+{{< img src="../fig1.png" title="Model setup for the simulation of the column with a cation exchanger in OGS6.">}}
+
+Full details of the model setup and parameters are given in the PHREEQC3 example (consulted MAY-2021):
+
+https://water.usgs.gov/water-resources/software/PHREEQC/documentation/phreeqc3-html/phreeqc3-73.htm#50593807_46434
+
+The benchmark uses the `ComponentTransport` process in OGS-6 coupled with the IPhreeqc software (Parkhurst and Appelo,2013). The results show good agreement between codes. More details about the implementation of the `ComponentTransport` process in OGS-6 can be found in [HC-Process.pdf](/docs/benchmarks/hydro-component/HC-Process.pdf).
+
+{{< img src="../fig2.png" title="Comparison between PHREEQC and OGS6 of simulated concentrations of solutes at time = 18,000 s reacting with an exchanger.">}}
+
+{{< data-link >}}
+
+## References
+
+Parkhurst, D.L., Appelo, C.A.J., 2013. Description of Input and Examples for PHREEQC Version 3 - a Computer Program for Speciation, Batch-reaction, One-dimensional Transport, and Inverse Geochemical Calculations.
\ No newline at end of file
diff --git a/web/content/docs/benchmarks/reactive-transport/exchange/fig1.png b/web/content/docs/benchmarks/reactive-transport/exchange/fig1.png
new file mode 100644
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--
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