Hi,
I was wondering if anyone has used lammps or a similar MD simulation as a replacement to cubic equations of state especially where mixtures are concerned. I currently have some problems which involve liquid to gas, gas to supercritical fluid of mixtures of CO2, N2O, C2H6, Xe, C3H8, etc. Currently Cubic equation of state software that I have cannot estimate the mixing parameters of some of these problems, does anyone know if there is a MD tool that can effectively be used in place of a CEOS like Redlich Kwong, for pressure, temperature and density data?
Ellis Warner