Chemical potential of liquids and mixtures via Adaptive Resolution Simulation

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