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Units

The concentrations of elements in solution and the mass of water in the solution are defined through the SOLUTION or SOLUTION_SPREAD data blocks. Internally, all concentrations are converted to molality and the number of moles of each element in solution (including hydrogen and oxygen) is calculated from the molalities and the mass of water. Thus, internally, a solution is simply a list of elements and the number of moles of each element.

PHREEQC allows each reactant to be defined independently. In particular, reactants ( EQUILIBRIUM_PHASES, EXCHANGE, GAS_PHASE, KINETICS, REACTION, SOLID_SOLUTIONS, and SURFACE) are defined in terms of moles, without reference to a volume or mass of water. Systems are defined by combining a solution with a set of reactants that react either reversibly ( EQUILIBRIUM_PHASES, EXCHANGE, GAS_PHASE, SOLID_SOLUTIONS, and SURFACE) or irreversibly ( KINETICS or REACTION). Essentially, all of the moles of elements in the solution and the reversible reactants are combined, the moles of irreversible reactants are added (or removed), and a new system equilibrium is calculated. Only after system equilibrium is calculated is the mass of water in the system known, and only then the molalities of all entities can be calculated.

For transport calculations, each cell is a system that is defined by the solution and all the reactants contained in keywords that bear the same number as the cell number. The system for the cell is initially defined by the moles of elements that are present in the solution and the moles of each reactant. The compositions of all these entities evolve as the transport calculations proceed.


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