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Main Title: Kirkwood-Buff integration: A promising route to entropic properties?
Author(s): Fingerhut, Robin
Vrabec, Jadran
Type: Article
Language Code: en
Abstract: Kirkwood-Buff integration (KBI) is implemented into the massively-parallel molecular simulation tool ms2 and assessed by molecular dynamics simulations of binary liquid mixtures. The formalism of Krüger et al. (P. Krüger et al., J. Phys. Chem. Lett. 4: 235–238, 2013) that adopts NVT ensemble data to the μVT ensemble is employed throughout. Taking advantage of its linear scaling with inverse system size, the extrapolation to the thermodynamic limit is analyzed. KBI are calculated with standard radial distribution functions (RDF) and two corrected RDF forms. Simulations in the NVT ensemble are carried out in the entire composition range for four Lennard-Jones mixtures, studying system size dependence by varying N = 4000, 8000 and 16000 molecules. Moreover, four mixtures of “real” components are considered with N = 4000. Thermodynamic factor, partial molar volumes and isothermal compressibility are calculated from KBI and compared with benchmark data from NpT ensemble simulations. The assessment shows that the formalism of Krüger et al. greatly improves KBI and that extrapolation is important, particularly for smaller systems.
Issue Date: 13-Dec-2018
Date Available: 11-Apr-2019
DDC Class: 660 Chemische Verfahrenstechnik
540 Chemie und zugeordnete Wissenschaften
Subject(s): Kirkwood-Buff integration
molecular dynamics
binary mixtures
Sponsor/Funder: BMBF, 01IH16008E, Verbundprojekt: TaLPas - Task-basierte Lastverteilung und Auto-Tuning in der Partikelsimulation
Journal Title: Fluid Phase Equilibria
Publisher: Elsevier
Publisher Place: New York [u.a.]
Volume: 485
Publisher DOI: 10.1016/j.fluid.2018.12.015
Page Start: 270
Page End: 281
EISSN: 1879-0224
ISSN: 0378-3812
Appears in Collections:FG Thermodynamik und Thermische Verfahrenstechnik » Publications

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