User's Guide to PHREEQC

Attachment A--Listing of Notation

Specific surface area of surface s, m²/g.

Alkalinity contribution of master species m, eq/mol.

Temperature dependent constant for diffuse layer surface model, 0.02931 [(L/mol)^1/2 C m^-2] at 25^oC.

Mole transfer of phase p into (positive) or out of (negative) solution, mol.

Mixing fraction for aqueous phase q.

Aqueous transfer of an element between valence states, mol.

Activity of the master species for alkalinity.

Activity of the master species for exchanger e.

Ion size parameter for aqueous species i for extended Debye-Hückel equation or simply a fitted parameter for WATEQ Debye-Hückel equation.

Activity of aqueous species i.

Activity of exchange species .

Activity of surface species .

Activity of an aqueous master species, but excluding , , , and .

Activity of a master species, including all aqueous, exchange, and surface master species.

Activity of the master species for surface s.

Master unknown for the surface potential of surface s, .

B Temperature dependent constant in the activity coefficient equation.

Number of equivalents of alkalinity per mole of aqueous species i.

Number of exchange sites of exchanger e occupied by exchange species i_e.

Debye-Hückel fitting parameter for aqueous species i.

Number of moles of element m in gas component g.

Number of moles of element m in aqueous species i.

Number of moles of element in aqueous species i.

Number of moles of element m in exchange species i_e.

Number of moles of element m in surface species i_s.

Number of moles of element m in phase p.

Number of sites of surface s occupied by surface species i_s.

Surface excess of aqueous species i for surface s, mol m^-2.

Activity coefficient of aqueous species i, kg H₂O/mol.

Concentration of aqueous species i used in derivation of excess quantities for diffuse-layer model, mol m^-3.

Stoichiometric coefficient of master species m in the dissolution reaction for gas component g.

Stoichiometric coefficient of master species m in the association reaction for aqueous species i.

Stoichiometric coefficient of master species m in the association reaction for exchange species i_e.

Stoichiometric coefficient of master species m in the association reaction for surface species i_s.

Stoichiometric coefficient of master species m in the dissolution reaction for phase p.

Stoichiometric coefficient of secondary master species m in redox reaction r.

Estimate of the error in the number of moles of an element or element valence state m in solution q calculated in inverse modeling, mol.

E Number of exchangers.

e Index number for exchangers.

dielectric constant for water, 78.5, unitless.

dielectric permittivity of a vacuum, 8.854x10^-12 C V^-1 m^-1.

F Faraday constant, 96,485 Coulomb/mol.

Alkalinity balance equation.

Mole-balance equation for exchanger e.

Equation relating aqueous and gas-phase partial pressures for gas component, g.

Mole-balance equation for hydrogen.

Equation for activity of water in an aqueous solution.

Mole-balance equation for element or element valence state. exchanger, or surface, m.

Mole-balance equation for element or element valence state m, excluding alkalinity, hydrogen, and oxygen.

Mole-balance equation for oxygen.

Equation that sums the partial pressures of all gas components, as calculated from aqueous species.

Saturation index equation for phase p.

Mole-balance equation for surface s.

Charge-balance equation for aqueous solution.

Charge-balance equation for surface s, used in explicit diffuse layer calculation.

Equation for ionic strength in an aqueous solution.

Charge-potential equation for surface s, used when diffuse layer composition is not explicitly calculated.

Ratio of concentration of aqueous species i in surface excess for surface s to concentration in the bulk solution.

I Total number of aqueous species.

Total number of exchange species for exchanger e.

i Identifies the i^th aqueous species.

Identifies the i^th exchange species for exchanger e.

Identifies the i^th surface species for surface s.

Equilibrium constant for gas component g.

Equilibrium constant for aqueous species i.

Equilibrium constant for phase p.

Intrinsic equilibrium constant for association reaction for surface species i_s.

Ionic strength.

M Total number of aqueous master species.

m Index number for master species.

Index number for aqueous master species, excluding , , , and the alkalinity master species.

Molality of the aqueous species i, mol/kg H₂O.

Surface excess of aqueous species i, mol/kg H₂O.

valence of a symmetric electrolyte.

Number of aqueous species.

Number of exchange species for exchanger e.

Number of gas components in the gas phase.

Total number of moles of gas in the gas phase.

Number of phases in the phase assemblage.

Number of surface species for surface s.

Number of moles of gas component g in the gas phase.

Number of moles of aqueous species i in the system.

Number of moles of aqueous species i the diffuse layer of surface s.

Number of moles of exchange species in the system.

Number of moles of surface species in the system.

Number of moles of phase p in the phase assemblage.

Partial pressure of gas component g, atm.

Total pressure in the gas phase, atm.

p Index number for phases in phase assemblage.

Surface potential for surface s, V.

Q Number of aqueous solutions.

q Index number for an aqueous solution in a set of aqueous solutions.

R Gas constant, kJ mol^{-1 o}K^-1.

Surface charge density for surface s, C/m².

S Number of surfaces.

s Index number for surfaces.

Mass of surface s, g.

Saturation index for phase p.

Specified target saturation index for phase p.

T Temperature, ^oK.

Total number of equivalents of alkalinity in solution.

Total number of equivalents of exchange sites for exchanger e.

Total quantity of m, an element, element valence, exchanger site, surface site, or alkalinity, mol or for alkalinity, eq.

Total quantity of a dissolved element or element valence state excluding alkalinity, hydrogen, oxygen, and electrons, mol.

Total number of moles of an element, element valences, or alkalinity, m, in solution q, mol or for alkalinity, eq.

Total number of equivalents of surface sites for surface s.

Charge imbalance for the system during reaction and transport calculations, eq.

Charge imbalance for the exchanger e, eq.

Charge imbalance for the aqueous phase q, eq.

Charge imbalance for the surface s, eq.

thickness of diffuse layer for surface s, m.

Uncertainty assigned to element m in solution q, mol.

Mass of water in the aqueous phase, excluding any water in diffuse layer of surfaces, kg.

Total mass of water in the system, includes aqueous phase and water in the diffuse layer of surfaces, kg.

Mass of water in the diffuse layer of surface s, kg.

Charge imbalance in solution q in inverse modeling, eq.

Charge on aqueous species i.

Charge on exchange species i_e. (Normally equal to zero).

Charge on surface species i_s.

Charge on aqueous master species minus alkalinity assigned to the master species.

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