Molecular dynamics simulation of liquid–vapor phase equilibria in polar fluids

Abstract: A new molecular dynamics simulation technique in the grand canonical ensemble [H. Eslami, F. Müller-Plathe, J. Comput. Chem. 28 (2007) 1763], has been employed to calculate the chemical potentials in the coexisting liquid and vapor phases of pure water, methanol, and acetonitrile. Calculating the chemical potentials in the liquid phase, a new method [J. Vrabec, H. Hasse, Mol. Phys. 100 (2002) 3375], has been employed to calculate the phase coexistence point. In this method just two independent simulations in the grand canonical ensemble are needed to be performed and the molecules are inserted into or deleted from the system in a dynamical way. [Copyright &y& Elsevier]