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Defining unrecognized solids for the PHREEQC wrapper #302

@YitongPan1

Description

@YitongPan1

Description

Problem
The current wrapper only recognizes solid phases defined in PHREEQC.dat. As a result, users cannot introduce new solid phases that are not already present in the database, which limits extensibility for custom minerals.

Expected Behavior
The system should provide a mechanism to define new solid phases at runtime, without requiring direct modification of PHREEQC.dat.

Proposed Solution
Introduce an interface for defining user-specified solid phases with the following properties:

Required parameters

  • chemical_name: Name of the solid
  • dissolution_reaction: Stoichiometric dissolution reaction of the solid
  • log_k: Equilibrium constant of the dissolution reaction

Optional parameters

  • delta_h: Enthalpy change of the dissolution reaction
  • V_m: Molar volume of the solid phase

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