Chemical potential of liquids and mixtures via adaptive resolution simulation
- Institute for Mathematics, Freie Universität, Berlin, Germany and Zuse Institute Berlin (ZIB), Berlin (Germany)
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.
- OSTI ID:
- 22419874
- Journal Information:
- Journal of Chemical Physics, Vol. 141, Issue 3; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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