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Main Title: ms2: A molecular simulation tool for thermodynamic properties, release 4.0
Author(s): Fingerhut, Robin
Guevara-Carrion, Gabriela
Nitzke, Isabel
Saric, Denis
Marx, Joshua
Langenbach, Kai
Prokopev, Sergei
Celný, David
Bernreuther, Martin
Stephan, Simon
Kohns, Maximilian
Hasse, Hans
Vrabec, Jadran
Type: Article
Abstract: A new version release (4.0) of the molecular simulation tool ms2 (Deublein et al. 2011; Glass et al. 2014; Rutkai et al. 2017) is presented. Version 4.0 of ms2 features two additional potential functions to address the repulsive and dispersive interactions in a more versatile way, i.e. the Mie potential and the Tang–Toennies potential. This version further introduces Kirkwood–Buff integrals based on radial distribution functions, which allow the sampling of the thermodynamic factor of mixtures with up to four components, orientational distribution functions to elucidate mutual configurations of neighboring molecules, thermal diffusion coefficients of binary mixtures for heat, mass as well as coupled heat and mass transport, Einstein relations to sample transport properties with an alternative to the Green–Kubo formalism, dielectric constant of non-polarizable fluid models, vapor–liquid equilibria relying on the second virial coefficient and cluster criteria to identify nucleation.
Subject(s): molecular simulation
molecular dynamics
Monte Carlo
Issue Date: 30-Jan-2021
Date Available: 31-Mar-2021
Language Code: en
DDC Class: 620 Ingenieurwissenschaften und zugeordnete Tätigkeiten
Sponsor/Funder: BMBF, 01IH16008, TaLPas: Task-basierte Lastverteilung und Auto-Tuning in der Partikelsimulation
Journal Title: Computer Physics Communications
Publisher: Elsevier
Volume: 262
Article Number: 107860
Publisher DOI: 10.1016/j.cpc.2021.107860
EISSN: 1879-2944
ISSN: 0010-4655
TU Affiliation(s): Fak. 3 Prozesswissenschaften » Inst. Prozess- und Verfahrenstechnik » FG Thermodynamik und Thermische Verfahrenstechnik
Appears in Collections:Technische Universität Berlin » Publications

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