(231ax) Structural and Transport Properties of Liquid Benzene

Benzene is one of the simplest aromatic molecules and its condensed phase structures and properties are determined by a complex interplay of pi–pi, quadrupole–quadrupole, dispersion, and exchange–repulsion interactions. These competing interactions favor different structural motif for two neighboring molecules including the parallel face-to-face “sandwich” (S) motif, the parallel displaced (PD) motif, the perpendicular T-shaped (T) motif where the aromatic rings are  perpendicular and one C–H bond of the donor molecule points toward the center of the face of the accepting molecule, and the perpendicular Y-shaped (Y) motif where a C–C bond of the donor molecule points toward the face of the acceptor molecule. Monte Carlo and molecular dynamics simulations are carried to explore the structure and transport properties of liquid benzene at the ambient conditions. Our results show excellent agreement with structure determined via neutron scattering experiments.