Vapor liquid equilibria of hydrofluorocarbons via first principles Monte Carlo simulations

The Kohn-Sham density functional theory (DFT)~ is a popular approach to compute condensed phase properties. In Kohn-Sham DFT, the local or semi local density functionals do not~ capture van der Waals interactions accurately. An accurate description of van der Waals interactions is essential in determing~ thermodyanmic properties of molecules. The development of fully non local van der Waals density functional adequatey describe dispersion interactions.~ In this work, we present first principles Monte Carlo simulations to obtain vapor liquid coexistence curves for hydrofluorocarbons by using Becke-Lee-Yang-Parr (BLYP)~ functional, dispersion corrected functionals, and with rVV10 nonlocal van der Waals density functional.