Convergence of the Equilibrium Code SOLGASMIX

✍ Scribed by C.F. Weber

• Book ID: 102583278
• Publisher: Elsevier Science
• Year: 1998
• Tongue: English
• Weight: 201 KB
• Volume: 145
• Category: Article
• ISSN: 0021-9991
• DOI: 10.1006/jcph.1998.6046

✦ Synopsis

The procedure used to calculate chemical equilibrium in the code SOLGASMIX has been evaluated mathematically and applied to several examples in aqueous electrolyte chemistry. Matrix representation of the solution procedure allows convenient expression as a standard fixed-point iteration. Evaluation of sample problems illustrates the importance of certain free energy differences in theoretical convergence results. An interpolation scheme based on the oscillation of Gibbs energies yields legitimate equilibrium results in situations where the code would otherwise fail to converge properly.