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Main Title: Molecular Modeling and Simulation: Force Field Development, Evaporation Processes and Thermophysical Properties of Mixtures
Author(s): Janzen, Tatjana
Fingerhut, Robin
Heinen, Matthias
Köster, Andreas
Muñoz-Muñoz, Y. Mauricio
Vrabec, Jadran
Type: Conference Object
Abstract: To gain physical insight into the behavior of fluids on a microscopic level as well as to broaden the data base for thermophysical properties especially for mixtures, molecular modeling and simulation is utilized in this work. Various methods and applications are discussed, including a procedure for the development of new force field models. The evaporation of liquid nitrogen into a supercritical hydrogen atmosphere is presented as an example for large scale molecular dynamics simulation. System-size dependence and scaling behavior are discussed in the context of Kirkwood-Buff integration. Further, results for thermophysical mixture properties are presented, i.e. the Henry’s law constant of aqueous systems and diffusion coefficients of a ternary mixture.
Subject(s): molecular dynamics
molecular modeling
Henry’s law
Kirkwood-Buff integration
Issue Date: 8-Jun-2019
Date Available: 27-Apr-2020
Language Code: en
DDC Class: 541 Physikalische Chemie
Proceedings Title: High Performance Computing in Science and Engineering ' 18
Editor: Nagel, Wolfgang E.
Kröner, Dietmar H.
Resch, Michael M.
Publisher: Springer
Publisher DOI: 10.1007/978-3-030-13325-2_29
Page Start: 457
Page End: 474
ISBN: 978-3-030-13325-2
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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