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

Tatjana Janzen, Robin Fingerhut, Matthias Heinen, Andreas Köster, Y. Mauricio Muñoz-Muñoz and Jadran Vrabec ()
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Tatjana Janzen: Technical University Berlin, Thermodynamics and Process Engineering
Robin Fingerhut: Technical University Berlin, Thermodynamics and Process Engineering
Matthias Heinen: Technical University Berlin, Thermodynamics and Process Engineering
Andreas Köster: University of Paderborn, Thermodynamics and Energy Technology
Y. Mauricio Muñoz-Muñoz: University of Paderborn, Thermodynamics and Energy Technology
Jadran Vrabec: Technical University Berlin, Thermodynamics and Process Engineering

A chapter in High Performance Computing in Science and Engineering ' 18, 2019, pp 457-474 from Springer

Abstract: 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.

Date: 2019
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-030-13325-2_29

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DOI: 10.1007/978-3-030-13325-2_29

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