Scholarlink

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 \(_{2}\) 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.

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Unveiling Thermodynamic Properties and Interfacial Phenomena in Pure Fluids and Mixtures

  • 章节

  • 发表日期：

    2026年

查看全文
  • Simon Homes,
  • Isabel Nitzke,
  • Denis Saric,
  • Jadran Vrabec

摘要

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 \(_{2}\) 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.