Chemical potential of liquids and mixtures via Adaptive Resolution Simulation

Animesh Agarwal, Han Wang, Christof Schütte, Luigi Delle Site

Published 2013-11-27, updated 2014-07-03Version 5

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, $\mu^{ex}$, 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 $\mu^{ex}$ corresponds to the process of standard initial equilibration of the system; this implies that, independently of the specific aim of the study, $\mu^{ex}$, for each molecular species, is automatically calculated every time a GC-AdResS simulation is performed.