Structure of molecular liquids: cavity and bridge functions of the hard spheroid fluid

David Cheung, Lucian Anton, Michael P. Allen, Andrew J. Masters

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

We present methodologies for calculating the direct correlation function c(1,2), the cavity function y(1,2), and the bridge function b(1,2), for molecular liquids, from Monte Carlo simulations. As an example we present results for the isotropic hard spheroid fluid with elongation e=3. The simulation data are compared with the results from integral equation theory. In particular, we solve the Percus-Yevick and hypernetted chain equations. In addition, we calculate the first two terms in the virial expansion of the bridge function and incorporate this into the closure. At low densities, the bridge functions calculated by theory and from simulation are in good agreement, lending support to the correctness of our numerical procedures. At higher densities, the hypernetted chain results are brought into closer agreement with simulation by incorporating the approximate bridge function, but significant discrepancies remain.
LanguageEnglish
Article number061204
Number of pages10
JournalPhysical Review E: Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics
Volume73
Issue number6
Early online date28 Jun 2006
DOIs
Publication statusPublished - Jun 2006

Fingerprint

spheroids
Cavity
Liquid
Fluid
cavities
fluids
liquids
Simulation
simulation
data simulation
Numerical Procedure
Elongation
closures
elongation
Discrepancy
integral equations
Correlation Function
Correctness
Integral Equations
Closure

Keywords

  • molecular liquids
  • Monte Carlo simulations
  • bridge function

Cite this

@article{96ccdb69daae428db9d6bcb4d21ef79d,
title = "Structure of molecular liquids: cavity and bridge functions of the hard spheroid fluid",
abstract = "We present methodologies for calculating the direct correlation function c(1,2), the cavity function y(1,2), and the bridge function b(1,2), for molecular liquids, from Monte Carlo simulations. As an example we present results for the isotropic hard spheroid fluid with elongation e=3. The simulation data are compared with the results from integral equation theory. In particular, we solve the Percus-Yevick and hypernetted chain equations. In addition, we calculate the first two terms in the virial expansion of the bridge function and incorporate this into the closure. At low densities, the bridge functions calculated by theory and from simulation are in good agreement, lending support to the correctness of our numerical procedures. At higher densities, the hypernetted chain results are brought into closer agreement with simulation by incorporating the approximate bridge function, but significant discrepancies remain.",
keywords = "molecular liquids, Monte Carlo simulations, bridge function",
author = "David Cheung and Lucian Anton and Allen, {Michael P.} and Masters, {Andrew J.}",
year = "2006",
month = "6",
doi = "10.1103/PhysRevE.73.061204",
language = "English",
volume = "73",
journal = "Physical Review E",
issn = "1539-3755",
publisher = "American Physical Society",
number = "6",

}

Structure of molecular liquids : cavity and bridge functions of the hard spheroid fluid. / Cheung, David; Anton, Lucian; Allen, Michael P.; Masters, Andrew J.

In: Physical Review E: Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics , Vol. 73, No. 6, 061204, 06.2006.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Structure of molecular liquids

T2 - Physical Review E

AU - Cheung, David

AU - Anton, Lucian

AU - Allen, Michael P.

AU - Masters, Andrew J.

PY - 2006/6

Y1 - 2006/6

N2 - We present methodologies for calculating the direct correlation function c(1,2), the cavity function y(1,2), and the bridge function b(1,2), for molecular liquids, from Monte Carlo simulations. As an example we present results for the isotropic hard spheroid fluid with elongation e=3. The simulation data are compared with the results from integral equation theory. In particular, we solve the Percus-Yevick and hypernetted chain equations. In addition, we calculate the first two terms in the virial expansion of the bridge function and incorporate this into the closure. At low densities, the bridge functions calculated by theory and from simulation are in good agreement, lending support to the correctness of our numerical procedures. At higher densities, the hypernetted chain results are brought into closer agreement with simulation by incorporating the approximate bridge function, but significant discrepancies remain.

AB - We present methodologies for calculating the direct correlation function c(1,2), the cavity function y(1,2), and the bridge function b(1,2), for molecular liquids, from Monte Carlo simulations. As an example we present results for the isotropic hard spheroid fluid with elongation e=3. The simulation data are compared with the results from integral equation theory. In particular, we solve the Percus-Yevick and hypernetted chain equations. In addition, we calculate the first two terms in the virial expansion of the bridge function and incorporate this into the closure. At low densities, the bridge functions calculated by theory and from simulation are in good agreement, lending support to the correctness of our numerical procedures. At higher densities, the hypernetted chain results are brought into closer agreement with simulation by incorporating the approximate bridge function, but significant discrepancies remain.

KW - molecular liquids

KW - Monte Carlo simulations

KW - bridge function

U2 - 10.1103/PhysRevE.73.061204

DO - 10.1103/PhysRevE.73.061204

M3 - Article

VL - 73

JO - Physical Review E

JF - Physical Review E

SN - 1539-3755

IS - 6

M1 - 061204

ER -