Atomistic Simulations: The Driving Force Behind Modern Thermodynamic Research

We are outlining our most recent findings, covering Kirkwood-Buff integration in ternary mixtures, transport diffusion of a diluted component in supercritical carbon dioxide, molecular dynamics simulations of the classical Riemann problem and the development of highly accurate force fields for aqueous mixtures with alcohols, that were made possible by computationally demanding atomistic simulations.