Statistical Mechanics of Complex Molecular Systems

Abstract

The Barker - Henderson prescription for obtaining spherical reference systems was tested for hard linear triatimics, hard heteronuclear dumbells, and two-component mixtures of hard dumbbells. Analytic approximations using median - like methods for molecular liquids were compared with Monte Carlo simulation data. Pertabative schemes and integral equation theories were compared with computer simulations for fluids at high pressures. Rules were derived for collisions between hard spheres in arbitary dimensions in the isobaric - isoenthalpic ensemble. Keywords: Abstracts; Bibliographies.

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Document Details

Document Type
Technical Report
Publication Date
Oct 31, 1986
Accession Number
ADA179990

Entities

People

  • Joel Lebowitz

Organizations

  • Rutgers University–New Brunswick

Tags

DTIC Thesaurus Topics

  • Algorithms
  • Classification
  • Collisions
  • Computer Simulations
  • Computers
  • Equations
  • High Pressure
  • Integral Equations
  • Integrals
  • Mechanics
  • Molecular Dynamics
  • Molecules
  • Monte Carlo Method
  • New Brunswick
  • Simulations
  • Statistical Mechanics
  • Thermodynamic Properties

Readers

  • Computational Fluid Dynamics (CFD)
  • Fluid Dynamics.
  • Quantum spin resonance or Electron Paramagnetic Resonance spectroscopy.