Freezing transition of a strongly dipolar simple fluid

G. T. Gao, Xiao C Zeng

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31 Citations (Scopus)

Abstract

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.

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Freezing
freezing
solid phases
Fluid
fluids
Liquid
Gibbs free energy
Hexagonal Lattice
Triple Point
melting points
Lattice Structure
Lennard-Jones
liquid phases
Free Energy
thermodynamics
Thermodynamics
Crystal
Monte Carlo Simulation
liquids
crystals

ASJC Scopus subject areas

  • Statistical and Nonlinear Physics
  • Mathematical Physics
  • Condensed Matter Physics
  • Physics and Astronomy(all)

Cite this

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title = "Freezing transition of a strongly dipolar simple fluid",
abstract = "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.",
author = "Gao, {G. T.} and Zeng, {Xiao C}",
year = "2000",
month = "1",
day = "1",
doi = "10.1103/PhysRevE.61.R2188",
language = "English (US)",
volume = "61",
journal = "Physical review. E",
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N2 - 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.

AB - 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.

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