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, ${\mu }^{ex}$, 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.

16 pages, 6 figures, 1 table

References in corpus (3)

• Hamiltonian adaptive resolution simulation for molecular liquids
• Monte Carlo adaptive resolution simulation of multicomponent molecular liquids
• Grand-canonical-like molecular-dynamics simulations by using an adaptive-resolution technique

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