APL computer programs for thermodynamic calculations of equilibria in P-T-X CO 2 space期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

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APL computer programs for thermodynamic calculations of equilibria in P-T-X CO 2 space

Authors:	J Slaughter V J Wall D M Kerrick

Institution:	(1) Department of Geosciences, The Pennsylvania State University, 16802 University Park, Pa.;(2) Department of Earth Sciences, Monash University, Melbourne, Australia;(3) Department of Geosciences, The Pennsylvania State University, 16802 University Park, Pa.;(4) Present address: E.I.C. Inc., 55 Chapel St., 02160 Newton, Mass, USA

Abstract:	APL computer programs for the thermodynamic calculation of devolatilization and solid-solid equilibria operate using stored values for the molar volume and entropy of solids, the free energies of H₂O and CO₂, and the free energies of formation for 110 geologically-important phases. P-T-X _CO ₂ calculations of devolatilization equilibria can be made at pressures from 0.2 through 10 kb, and temperatures from 200 through 1,000° C. P-T-X calculations of solid-solid equilibria may be accomplished at pressures to 30 kb and temperatures to 1,000° C. Calculations can be extrapolations from experimental points, or direct calculations from thermochemical data alone. Options are available in these programs to consider effects of: real vs. ideal gas mixing, thermal expansion and compressibility, solid solution, fluid pressure differing from solid pressure, and uncertainties in high-temperature entropies.A collection of thermodynamic data programs accompanies the programs for calculating P-T-X _CO ₂ equilibria. Over a wide range of physical conditions, the data functions report free energies, entropies, fugacities of H₂O and CO₂, high temperature entropies of solids, and activities of components in H₂O-CO₂ mixtures.List of Symbols $a_{{\text{H}}_{\text{2}} {\text{O}}} ,a_{{\text{CO}}_{\text{2}} }$ Activity of H₂O and CO₂ - G_f Free energy of formation of a phase from elements - G_r Free energy change of reaction - G _r ^o Standard state free energy change of a reaction - $G_{{\text{H}}_{\text{2}} {\text{O}}} ,G_{{\text{CO}}_{\text{2}} }$ Free energies of pure H₂O and CO₂ - H _r ^o Standard state enthalpy change for a reaction - K Equilibrium constant - R Gas constant - S _r ^o Standard state entropy change of reaction - S _s ^o Standard state entropy change of solids in a reaction - V_s ^o Standard state volume change of a reaction - V_s ^o Standard state volume change of solids in a reaction - $X_{{\text{H}}_{\text{2}} {\text{O}}} ,X_{{\text{CO}}_{\text{2}} }$ Mole fraction of H₂O and CO₂ - $\gamma _{{\text{H}}_{\text{2}} {\text{O}}} ,\gamma _{{\text{CO}}_{\text{2}} }$ Activity coefficient of H₂O and CO₂

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