Unveiling Thermodynamic Properties and Interfacial Phenomena in Pure Fluids and Mixtures

Simon Homes (), Isabel Nitzke, Denis Saric and Jadran Vrabec ()
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Simon Homes: Technische Universität Berlin, Thermodynamik
Isabel Nitzke: Technische Universität Berlin, Thermodynamik
Denis Saric: Technische Universität Berlin, Thermodynamik
Jadran Vrabec: Technische Universität Berlin, Thermodynamik

A chapter in High Performance Computing in Science and Engineering '23, 2026, pp 497-507 from Springer

Abstract: Abstract High-performance computing has revolutionized engineering by enabling investigations across multiple scales. Molecular-level simulations offer an exceptional temporal and spatial resolution, which is important for engineering thermodynamics. The present works employ molecular dynamics (MD) simulations to explore a range of thermodynamic and interfacial phenomena. The evaporation process is extensively investigated for a wide range of fluids. Not only the properties of the molecular species are varied, but also the boundary conditions, i.e. magnitude of evaporation or the bulk liquid temperature. Moreover, a comprehensive analysis of the Widom line of supercritical CO $$_{2}$$ 2 mixtures is conducted. This study discusses the effect of temperature and solvent species on relevant thermodynamic properties, like the density and speed of sound. Leveraging the power of high-performance computing and advanced simulation techniques, another work focuses on hydrocarbon propellant-oxygen mixtures, leading to a better understanding of their thermodynamic and interfacial properties as well as their implications for engineering applications.

Date: 2026
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DOI: 10.1007/978-3-031-91312-9_33

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