(190ao) Phase Equilibria of Polyaromatic Hydrocarbons by Hybrid Monte Carlo Wang-Landau Simulations
AIChE Annual Meeting
2011
2011 Annual Meeting
Computational Molecular Science and Engineering Forum
Poster Session: Computational Molecular Science and Engineering Forum
Monday, October 17, 2011 - 6:00pm to 8:00pm
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.