Chemical potential of liquids and mixtures via Adaptive Resolution Simulation

Please always quote using this URN: urn:nbn:de:0297-zib-50972
  • We employ the adaptive resolution approach AdResS, in its recently developed Grand Canonicallike version (GC-AdResS) [Wang et al. Phys.Rev.X 3, 011018 (2013)], to calculate the excess chemical potential, $μ^{ex}$, 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 $μ^{ex}$ corresponds to the process of standard initial equilibration of the system; this implies that, independently of the specific aim of the study, $μ^{ex}$, for each molecular species, is automatically calculated every time a GC-AdResS simulation is performed.

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Metadaten
Author:Animesh Agarwal, Han Wang, Christof Schütte, Luigi Delle Site
Document Type:ZIB-Report
Tag:Coarse graining; adaptive resolution; chemical potential; molecular dynamics
MSC-Classification:82-XX STATISTICAL MECHANICS, STRUCTURE OF MATTER / 82Bxx Equilibrium statistical mechanics / 82B30 Statistical thermodynamics [See also 80-XX]
82-XX STATISTICAL MECHANICS, STRUCTURE OF MATTER / 82Bxx Equilibrium statistical mechanics / 82B80 Numerical methods (Monte Carlo, series resummation, etc.) [See also 65-XX, 81T80]
Date of first Publication:2014/07/08
Series (Serial Number):ZIB-Report (14-25)
ISSN:1438-0064
Published in:Appeared in: The Journal of Chemical Physics 141 (2014) 034102
DOI:http://dx.doi.org/10.1063/1.4886807

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