Premium
An efficient method for the calculation of chemical equilibrium composition in multicomponent gas mixtures
Author(s) -
Metz Stefan W.,
Aretz Wilfried,
Wilhelmi Herbert
Publication year - 1995
Publication title -
chemical engineering and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.403
H-Index - 81
eISSN - 1521-4125
pISSN - 0930-7516
DOI - 10.1002/ceat.270180411
Subject(s) - thermodynamics , chemical equilibrium , chemistry , gibbs free energy , dissociation (chemistry) , stoichiometry , enthalpy , physics
The determination of the composition of multi‐component mixtures is the basis by which a number of technical and physical problems in the field of power and process engineering are modelled. In order to calculate chemical states of equilibrium in the gas phase, a calculation method will be presented which is founded on a minimization of the Gibbs enthalpy. This method is characterized by a high reliability in convergency, considerable independence of starting vectors and by a moderate requirement for programming. These characteristics are achieved by a transformation of variables which results in numerically more favourable solutions to the non‐linear equation system. Calculated equilibrium compositions (including dissociation and ionisation) for a stochiometric mixture of hydrogen and oxygen in a temperature range of 300–12000 K and a pressure of 10 5 Pa as well as the application of the method will be demonstrated.