Published Research - Department of Chemistry
Date of this Version
The freezing transition of a strongly dipolar Lennard-Jones fluid is investigated using Monte Carlo simulation. It is found that the system undergoes a ferroelectric liquid-to-solid transition when cooled under a constant pressure. Near the triple point the stable solid phase is a body-centered orthorhombic ferroelectric crystal; a metastable ferroelectric solid phase with distorted hexagonal lattice structure is also discovered. To locate the freezing point, Gibbs free energies of the solid and liquid phase are determined using a thermodynamic integration method.
Published by Am Physical Soc. Phys. Rev. E 61, R2188 - R2191 (2000). Copyright 2000. Permission to use. http://link.aps.org/abstract/PRE/v61/pR2188.