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arXiv · 1311.6982

Chemical potential of liquids and mixtures via Adaptive Resolution Simulation

Animesh Agarwal·Han Wang·Christof Schütte·Luigi Delle Site
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Abstract

We employ the adaptive resolution approach AdResS, in its recently developed Grand Canonical-like version (GC-AdResS) [Wang et al. Phys.Rev.X 3, 011018 (2013)], to calculate the excess chemical potential, $μ^{ex}$, of various liquids and mixtures. We compare our results with those obtained from full atomistic simulations using the technique of thermodynamic integration and show a satisfactory agreement. In GC-AdResS the procedure to calculate $μ^{ex}$ corresponds to the process of standard initial equilibration of the system; this implies that, independently of the specific aim of the study, $μ^{ex}$, for each molecular species, is automatically calculated every time a GC-AdResS simulation is performed.

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Animesh Agarwal, Han Wang, Christof Schütte, Luigi Delle Site. 2014-07-03. Chemical potential of liquids and mixtures via Adaptive Resolution Simulation. https://doi.org/10.1063/1.4886807

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