Computer simulation of chemical equilibria
- 1 December 1990
- journal article
- Published by IOP Publishing in Journal of Physics: Condensed Matter
- Vol. 2 (S), SA165-SA169
- https://doi.org/10.1088/0953-8984/2/s/023
Abstract
The chemical potential is a key quantity in the theory of chemical equilibria and solvation processes in the liquid phase. Several approaches, all equivalent in principle, were proposed in the literature to evaluate this quantity by computer simulation. It is shown for some examples that these methods converge to the same values for molecular liquids but yield different values for ionic solutions. This discrepancy is discussed in detail.Keywords
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