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

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.