Fluctuation simulations and the calculation of mechanical partial molar properties

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Abstract

A method for the direct calculation of partial molar volumes, energies, and enthalpies in multicomponent mixtures in which all species have finite concentrations is presented. The approach, which is based on fluctuation theory, allows the simultaneous determination of the properties of all components in the mixture. The advantages and limitations of the method are illustrated through the (N, U, V) molecular dynamics calculation of the mechanical partial molar properties of two binary Lennard-Jones mixtures.

Original languageEnglish (US)
Pages (from-to)33-53
Number of pages21
JournalMolecular Simulation
Volume2
Issue number1-2
DOIs
StatePublished - Jan 1 1989

All Science Journal Classification (ASJC) codes

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

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