3D-view of a simulation ensemble

Research topics:

Calculation of intermolecular interaction potentials with quantum mechanical methods

Calculation of thermodynamic properties from interaction potentials by computer simulation

Development of equations of state for fluid (= gaseous, liquid oder supercritical) pure substances and mixtures

Calculation of all thermodynamic properties of fluid pure substances or mixtures : pVT relations, caloric data, speed of sound, phase equilibria (vapour-liquid, liquid-liquid, solid-fluid, gas-gas)

Theorie of phase diagrams, topological classification