Method 8 used for the estimation of the Gibbs free energy and Enthalpy of chemical substances

Alicia Valero1 , Antonio Valero1 and Philippe Vieillard2

1

CIRCE. Centro de Investigacin de Recursos y Consumos Energticos 2 HYDRASA, Facult des Sciences, Universit de Poitiers

Abstract: This document explains the 8th of the 12 methods used for calculating the thermochemical properties of chemical substances shown in the Exergoecology Portal

Keywords: Enthalpy, Gibbs Free Energy, Minerals.

Method 8: the O2 method for different compounds with the same cations
Tardy [1] showed that the Gibbs free energy of formation of a compound from its two constituent oxides calculated per one oxygen in the formula was a parabolic function of mean O2 compound. Subsequently, an expression for calculating the Gibbs free energy of formation of a compound C intermediate in composition to two compounds A and B, A + B C was developed:
Gox,A+BC = + G O2 Mi i G O2 M j j nC (XiC XiA )(XiC XiB ) (1)
z+ z+

Table 1: Summary of the methodologies used to predict the thermodynamic properties of minerals
Method 0 0 Calculation of H 0 f or G f from s The ideal mixing model Thermochemical approximations for sulfosalts and complex oxides The method of corresponding states The method of Chermak and Rimstidt for silicate minerals The O2 method The O2 method for hydrated clay minerals and for phyllosilicates The O2 method for dierent compounds with the same cations Assuming S r zero The element substitution method The addition method for hydrated minerals The decomposition method Nr. 1 2 3 4 5 6 7 8 9 10 11 12 , % 0 1 1 1 1 1 0.6 1 5 5 5 10

where nc designates the total number of oxygens of the compound C and XiA , XiB , XiC the mole fractions of oxygen that balance cation Mi i in compounds A, B, and C and the correlation parameter for a given class of compounds, as in Method 6.
z+

Overview of all methodologies

Table 1 shows a summary of the 12 methodologies used and the corresponding estimated maximum associated errors ().

References
[1] Tardy, Y., 1979, Relationship among Gibbs energies of formation of compounds, Amer. Jour. Sci., vol. 279, pp. 217224, referencia del libro Ottonello1997.

Corresponding author: Alicia Valero, Email: aliciavd@unizar.es