Crystallization of the Lewis-Wahnström ortho-terphenyl model - Condensed Matter > Soft Condensed MatterReportar como inadecuado




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Abstract: Crystallization is observed during long molecular dynamics simulations ofbent trimers, a molecular model proposed by Lewis and Wahnstr\-{o}m forortho-terphenyl. In the crystal, the three spheres that make up the rigidmolecule sit near sites of a body centered cubic lattice, the trimer bond anglebeing almost optimal for this structure. The crystal exhibits orientationaldisorder with the molecules aligned randomly along the three Cartesian axis anexample of cubatic orientational order. The rotational and translationalmobilities exhibit only modest decreases on crystallization, by factors of 10and 3 respectively. The rotational relaxation does change from Debye-like inthe liquid to large angle jumps in the crystal. We consider the origin of thesuperior glass forming ability of the the trimer over the monatomic liquid.



Autor: Ulf R. Pedersen, Toby S. Hudson, Peter Harrowell

Fuente: https://arxiv.org/







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