Authors
Filip Moučka, Martin Lísal, Jiří Škvor, Jan Jirsák, Ivo Nezbeda, William R Smith
Publication date
2011/5/31
Journal
The Journal of Physical Chemistry B
Volume
115
Issue
24
Pages
7849-7861
Publisher
American Chemical Society
Description
We present a new and computationally efficient methodology using osmotic ensemble Monte Carlo (OEMC) simulation to calculate chemical potential–concentration curves and the solubility of aqueous electrolytes. The method avoids calculations for the solid phase, incorporating readily available data from thermochemical tables that are based on well-defined reference states. It performs simulations of the aqueous solution at a fixed number of water molecules, pressure, temperature, and specified overall electrolyte chemical potential. Insertion/deletion of ions to/from the system is implemented using fractional ions, which are coupled to the system via a coupling parameter λ that varies between 0 (no interaction between the fractional ions and the other particles in the system) and 1 (full interaction between the fractional ions and the other particles of the system). Transitions between λ-states are accepted with a …
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