Molecular simulation of the pressure-induced crystallographic phase transition of p-terphenyl.

Abstract

The pressure- and temperature-induced polymorphic crystal phase transitions of p-terphenyl (PTP) have been modeled using a modified PCFF interaction force field. Modifications of the interaction potential were necessary to simultaneously model both the temperature-induced phase transition at ambient pressure and the pressure-induced phase transition at low… (More)
DOI: 10.1021/jp105973e

Topics

Cite this paper

@article{Schatschneider2011MolecularSO, title={Molecular simulation of the pressure-induced crystallographic phase transition of p-terphenyl.}, author={Bohdan Schatschneider and Eric L. Chronister}, journal={The journal of physical chemistry. B}, year={2011}, volume={115 3}, pages={407-13} }