This project focuses modern developments in non-equilibrium molecular dynamics on the problems of predicting and interpreting transport properties (such as viscosity, diffusion coefficients, and thermal conductivity) of molecular fluids and their mixtures. The aim of the research is to apply these algorithms to fluids of engineering interest (such as water, methane, carbon dioxide, and liquid metals) as well as non-ideal model mixtures (polar-polar and polar-nonpolar) to probe the capability of pair potential models developed for thermodynamic properties to predict transport properties accurately and to develop a deeper fundamental understanding of transport phenomena in such fluids.
