Crystallization of the Lewis-Wahnström ortho-terphenyl model
arXiv:1011.1702 · doi:10.1063/1.3559153
Abstract
Crystallization is observed during long molecular dynamics simulations of bent trimers, a molecular model proposed by Lewis and Wahnström 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.
6 pages
References in corpus (5)
- Pressure-energy correlations in liquids. III. Statistical mechanics and thermodynamics of liquids with hidden scale invariance
- Phase Behavior of Colloidal Superballs: Shape Interpolation from Spheres to Cubes
- Insights into glass formation and glass transition in supercooled liquids, by study of related phenomena in crystals
- Computational probes of molecular motion in the Lewis and Whanstrom model for ortho-terphenyl
- Strongly correlating liquids and their isomorphs
Cited by in corpus (7)
- Isomorphs in model molecular liquids
- Isomorph invariance of classical crystals' structure and dynamics
- Experimental evidence of a state-point dependent scaling exponent of liquid dynamics
- Polydisperse hard spheres: Crystallization kinetics in small systems and role of local structure
- Factors influencing thermal solidification of bent-core trimers
- Molecular motion at the experimental glass transition
- Statistics of small length scale density fluctuations in supercooled viscous liquids