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Main Title: Thermodynamic factor of quaternary mixtures from Kirkwood–Buff integration
Author(s): Fingerhut, Robin
Herres, Gerhard
Vrabec, Jadran
Type: Article
Language Code: en
Abstract: Expressions for the thermodynamic factor matrix Γ of quaternary mixtures are derived in terms of Kirkwood–Buff integrals and implemented into the massively parallel simulation tool ms2. To assess these expressions, a liquid-like supercritical quaternary Lennard–Jones mixture is sampled throughout its entire composition range, employing molecular dynamics in the canonical ensemble. Good agreement is found between numerical chemical potential derivatives and the results from the present Kirkwood–Buff integral expressions. Moreover, the limits of the thermodynamic factor matrix for pure, binary and ternary subsystems are discussed.
Issue Date: 22-Jul-2019
Date Available: 17-Oct-2019
DDC Class: 541 Physikalische Chemie
Subject(s): Kirkwood-Buff integration
thermodynamic factor
quaternary mixture
molecular dynamics
Sponsor/Funder: BMBF, 01IH16008E, Verbundprojekt: TaLPas - Task-basierte Lastverteilung und Auto-Tuning in der Partikelsimulation
Journal Title: Molecular Physics
Publisher: Taylor & Francis
Publisher Place: London
Publisher DOI: 10.1080/00268976.2019.1643046
EISSN: 1362-3028
ISSN: 0026-8976
Appears in Collections:FG Thermodynamik und Thermische Verfahrenstechnik » Publications

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