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Title: Chemical potential of liquids and mixtures via adaptive resolution simulation

We employ the adaptive resolution approach AdResS, in its recently developed Grand Canonical-like version (GC-AdResS) [H. Wang, C. Hartmann, C. Schütte, and L. Delle Site, Phys. Rev. X 3, 011018 (2013)], to calculate the excess chemical potential, μ{sup 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{sup ex} corresponds to the process of standard initial equilibration of the system; this implies that, independently of the specific aim of the study, μ{sup ex}, for each molecular species, is automatically calculated every time a GC-AdResS simulation is performed.
Authors:
; ;  [1] ;  [2]
  1. Institute for Mathematics, Freie Universität, Berlin (Germany)
  2. Institute for Mathematics, Freie Universität, Berlin, Germany and Zuse Institute Berlin (ZIB), Berlin (Germany)
Publication Date:
OSTI Identifier:
22419874
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 3; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; LIQUIDS; MIXTURES; SIMULATION