PhreeqcIO.h File Reference

Detailed Description

PHREEQC-backed ChemicalSolverInterface implementation.

PhreeqcIO is the concrete coupling layer between OpenGeoSys and PHREEQC. For each chemical_system_id (one reactive control volume / local chemical system), it:

• prepares PHREEQC input blocks (SOLUTION, EQUILIBRIUM_PHASES, KINETICS, EXCHANGE, SURFACE, etc.) from the transported component totals \(c_{T\alpha}\), the porous-medium state (porosity, mineral fractions, reactive surface area), and the process variables (e.g. temperature, pressure);
• calls PHREEQC through the IPhreeqc API, advancing each chemical_system_id as a closed, well-mixed batch reactor over the current timestep \(\Delta t\) (i.e. no mass exchange between different chemical_system_id inside PHREEQC during that solve);
• reads PHREEQC output (updated totals \(c_{T\alpha}\), pH, pe/redox, mineral amounts, etc.) and writes these reacted values back into OpenGeoSys;
• updates porosity and solid volume fractions to reflect precipitation and dissolution, so that flow / transport / mechanics in the next timestep see the chemically modified medium.

Temperature and pressure: The interface allows passing temperature \(T\) [K] and pressure \(p\) [Pa] for each chemical_system_id via setChemicalSystemConcrete().

Definition in file PhreeqcIO.h.

#include <memory>
#include "ChemicalSolverInterface.h"
#include "PhreeqcIOData/Knobs.h"

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Classes
class	ChemistryLib::PhreeqcIOData::PhreeqcIO
	Drives the chemistry step in the operator-split reactive transport loop. More...

Namespaces
namespace	MeshLib
namespace	ChemistryLib
namespace	ChemistryLib::PhreeqcIOData