High-Performance Computing as a Key to New Insights into Thermodynamics

Simon Homes, Ivan Antolović, Robin Fingerhut, Gabriela Guevara-Carrion, Matthias Heinen, Isabel Nitzke, Denis Saric and Jadran Vrabec ()
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Simon Homes: Thermodynamik, Technische Universität Berlin
Ivan Antolović: Thermodynamik, Technische Universität Berlin
Robin Fingerhut: Thermodynamik, Technische Universität Berlin
Gabriela Guevara-Carrion: Thermodynamik, Technische Universität Berlin
Matthias Heinen: Thermodynamik, Technische Universität Berlin
Isabel Nitzke: Thermodynamik, Technische Universität Berlin
Denis Saric: Thermodynamik, Technische Universität Berlin
Jadran Vrabec: Thermodynamik, Technische Universität Berlin

A chapter in High Performance Computing in Science and Engineering '22, 2024, pp 399-413 from Springer

Abstract: Abstract High-performance computing plays an increasing role in engineering since it allows for the investigation of problems on multiple scales. Outstanding results can be achieved when performing simulations at the molecular level because of their extreme resolution in time and space. Such simulations are not only conducted in natural sciences, but also play an important role in the field of engineering thermodynamics. The present work utilizes molecular dynamics (MD) and Monte Carlo (MC) simulations to gain insight into a variety of different thermodynamic problems. The coalescence of two droplets is addressed as well as the development of a Tang-Toennies potential for the representation of the thermodynamic properties of argon. In addition, a detailed look at the Fisher-Widom line and the Widom line is taken. Finally, coefficients for the coupled transport of heat and mass and vapor-liquid, liquid-liquid and vapor-liquid-liquid equilibria are discussed.

Date: 2024
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-031-46870-4_26

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DOI: 10.1007/978-3-031-46870-4_26

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