The boundary condition in the Gibbs ensemble simulation of a stockmayer fluid under an applied field

Kenji Kiyohara, K. J. Oh, X. C. Zeng, Koji Ohta

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

We calculate the vapour-liquid coexistence properties of the Stockmayer fluid with reduced permanent dipole μ* = 2.0 under an applied electrostatic field E0* = 1.0 for various boundary conditions by the Gibbs ensemble simulation. In contrast to the system under no field, the phase behaviour of the Stockmayer fluid under the applied field calculated in simulation strongly depends on the dielectric constant of the surroundings used in the Hamiltonian. We propose that the value of the dielectric constant of the surroundings for the vapour and the liquid phase used in the simulation should be adjusted to that of the system in the corresponding phase, in order to best represent the thermodynamics of the bulk system under applied field.

Original languageEnglish (US)
Pages (from-to)95-107
Number of pages13
JournalMolecular Simulation
Volume23
Issue number1
DOIs
StatePublished - Jan 1 1999

Fingerprint

Ensemble
Permittivity
Dielectric Constant
Vapors
Boundary conditions
boundary conditions
Hamiltonians
Fluid
Fluids
fluids
Liquids
Phase behavior
Liquid
vapors
permittivity
Electrostatic Field
Simulation
simulation
Electric fields
Thermodynamics

Keywords

  • Applied field
  • Polar fluids
  • Vapour-liquid coexistence

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Modeling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

Cite this

The boundary condition in the Gibbs ensemble simulation of a stockmayer fluid under an applied field. / Kiyohara, Kenji; Oh, K. J.; Zeng, X. C.; Ohta, Koji.

In: Molecular Simulation, Vol. 23, No. 1, 01.01.1999, p. 95-107.

Research output: Contribution to journalArticle

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