Abstract
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.
| Original language | English |
|---|---|
| Pages (from-to) | 655-670 |
| Number of pages | 16 |
| Journal | Journal of Computational Physics |
| Volume | 145 |
| Issue number | 2 |
| DOIs | |
| State | Published - Sep 20 1998 |
Funding
The U.S. Government’s right to retain a nonexclusive royalty-free license in and to the copyright covering this paper, for governmental purposes, is acknowledged. 1 Oak Ridge National Laboratory is managed by Lockheed Martin Energy Research Corp. for the U.S. Department of Energy under Contract DE-AC05-96OR22464.
Keywords
- Chemical equilibrium
- Convergence