Crystallization of the Lewis-Wahnstr\"{o}m ortho-terphenyl model

Abstract

Crystallization is observed during long molecular dynamics simulations of bent trimers, a molecular model proposed by Lewis and Wahnstr\"{o}m for ortho-terphenyl. In the crystal, the three spheres that make up the rigid molecule sit near sites of a body centered cubic lattice, the trimer bond angle being almost optimal for this structure. The crystal exhibits orientational disorder with the molecules aligned randomly along the three Cartesian axis (an example of cubatic orientational order). The rotational and translational mobilities exhibit only modest decreases on crystallization, by factors of 10 and 3 respectively. The rotational relaxation does change from Debye-like in the liquid to large angle jumps in the crystal. We consider the origin of the superior glass forming ability of the the trimer over the monatomic liquid.Comment: 6 page