Repository: Freie Universität Berlin, Math Department

Chemical potential of liquids and mixtures via Adaptive Resolution Simulation

Agarwal, A. and Wang, H. and Schütte, Ch. and Delle Site, L. (2014) Chemical potential of liquids and mixtures via Adaptive Resolution Simulation. Journal of Chemical Physics, 141 (3). ISSN 0021-9606

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Official URL: http://scitation.aip.org/content/aip/journal/jcp/1...

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.

Item Type:Article
Subjects:Physical Sciences > Physics
Physical Sciences > Chemistry
Mathematical and Computer Sciences
Divisions:Department of Mathematics and Computer Science > Institute of Mathematics
Department of Mathematics and Computer Science > Institute of Mathematics > BioComputing Group
ID Code:1426
Deposited By: BioComp Admin
Deposited On:27 Jun 2014 12:01
Last Modified:27 Nov 2014 12:53

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