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The TNG50 Simulation of the IllustrisTNG Project: Bridging the Gap Between Large Cosmological Volumes and Resolved Galaxies Read chapter Read first chapter

2019 | OriginalPaper | Chapter

Molecular Modeling and Simulation: Force Field Development, Evaporation Processes and Thermophysical Properties of Mixtures

Authors : Tatjana Janzen, Robin Fingerhut, Matthias Heinen, Andreas Köster, Y. Mauricio Muñoz-Muñoz, Jadran Vrabec

Published in: High Performance Computing in Science and Engineering ' 18

Publisher: Springer International Publishing

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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.

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previous chapter High Fidelity Monte Carlo for Fusion Neutronics
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Metadata
Title
Molecular Modeling and Simulation: Force Field Development, Evaporation Processes and Thermophysical Properties of Mixtures
Authors
Tatjana Janzen
Robin Fingerhut
Matthias Heinen
Andreas Köster
Y. Mauricio Muñoz-Muñoz
Jadran Vrabec
Copyright Year
2019
Book
High Performance Computing in Science and Engineering ' 18

Print ISBN: 978-3-030-13324-5

Electronic ISBN: 978-3-030-13325-2

Copyright Year: 2019

DOI
https://doi.org/10.1007/978-3-030-13325-2_29

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