- 4:51 PM
153e

Condensed Phase Behavior of Benzene Using Monte Carlo Simulations

Divesh Bhatt and J. Ilja Siepmann. Department of Chemistry, University of Minnesota, P190 Kolthoff Hall, Minneapolis, MN 55455

Two different rigid models of benzene, a united atom model and an all-atom model (both previously validated for vapor-liquid coexistence), are evaluated for phase behavior and stability in the condensed phases using thermodynamic integration along a pseudo-supercritical path. Both models give fairly accurate melting points from the most stable solid phase at ambient condition (with a Pbca space group) to the liquid phase. In addition, the stability of the Pbca solid structure is determined relative to the stability of the experimentally known high pressure polymorph with a P21/c symmetry. Both models reproduce the correct trend in polymorph stability as a function of pressure.