COMPUTATIONAL AND SCIENTIFIC ENGINEERING

Computational and Scientific Engineering

Principal Investigator: Martin Thomas Horsch, Maximilian Kohns , Laboratory of Engineering Thermodynamics, Technische Universität Kaiserslautern

HPC Platform used: SuperMUC of LRZ

Local Project ID: pr48te

Molecular modelling and simulation is an established method for describing and predicting thermodynamic properties of fluids. This project examines interfacial properties of fluids, their contact with solid materials, interfacial fluctuations and finite-size effects, linear transport coefficients in the bulk and at interfaces and surfaces as well as transport processes near and far from equilibrium. These phenomena are investigated by massively-parallel molecular dynamics simulation based on quantitatively reliable classical-mechanical force fields.