Phase Equilibria of Polyaromatic Hydrocarbons by Hybrid Monte Carlo Wang-Landau Simulations

Using a combination of Hybrid Monte Carlo simulations in the isothermal-isobaric ensemble with a Wang-Landau sampling, we parametrize a force field for polyaromatic hydrocarbons (PAHs). The proposed force field gives an accurate description of the vapour-liquid equilibria of naphthalene, phenanthrene and anthracene. In particular, the model yields a better account of the dependence of the vapour pressure on temperature than existing models.