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Memory function for a fluid of molecules interacting through steeply repulsive potentials.

G Rickayzen1, D M Heyes

  • 1Division of Chemistry, School of Biomedical and Molecular Sciences, University of Surrey, Guildford GU2 7XH, United Kingdom. g.rickayzen@surrey.ac.uk

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
|August 11, 2005
PubMed
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This study extends fluid property analysis to molecular interactions, developing a new formula for the memory function. The findings generalize Enskog

Area of Science:

  • Physical Chemistry
  • Statistical Mechanics
  • Fluid Dynamics

Background:

  • Previous research explored fluids with steeply repulsive molecular potentials.
  • Understanding molecular interactions is crucial for fluid property prediction.

Purpose of the Study:

  • To investigate the memory function in fluids with steeply repulsive central potentials.
  • To derive a generalizable formula for the memory function applicable to various potentials.

Main Methods:

  • Applied a general formula by Miyazaki et al. (2001) to fluids with steeply repulsive potentials.
  • Solved explicit equations of motion for molecular pairs.
  • Utilized the generalized soft sphere potential, phi(r) = epsilon (sigma/r)(n), with variable exponent n.

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Main Results:

  • Derived a closed-form, explicit expression for the memory function.
  • The derived formula generalizes Enskog's equation for hard spheres to softer potentials.
  • Excellent agreement was observed between the derived formula and molecular dynamics simulations for large n, particularly at short times.

Conclusions:

  • The study provides a robust method for calculating the memory function in molecular fluids.
  • The generalized formula offers a significant advancement over Enskog's equation for softer potentials.
  • The findings validate the theoretical approach through comparison with simulation data.