Athermal lattice chains compared with hard-sphere chains

Chul Soo Lee, Jeong Won Kang

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

The Guggenheim-Huggins-Miller approximation of athermal lattice fluids has been a basis for lattice fluid equations of state. For better understanding of GHM solution, it was compared with molecular simulation data of hard-sphere chains. Relations were developed between parameters of lattice and off-lattice chain fluids for the comparison. The Guggenheim-Huggins-Miller approximation was found in good agreements with molecular simulation data of fused-hard-spheres when compared using the developed relations. But the agreements of GHM solution with tangent-hard-sphere chain data were found less satisfactory and deviations increased as segment number increased. Average deviations of GHM solution from mixed tangent-hard-sphere chain data were found similar to those of pure components. Real fluid parameters fitted to a GHM-based lattice fluid equation of state and the first order thermodynamic perturbation theory-based SAFT were found optimized to give similar repulsive contributions.

Original languageEnglish
Pages (from-to)99-103
Number of pages5
JournalFluid Phase Equilibria
Volume244
Issue number1
DOIs
Publication statusPublished - 2006 Jun 5

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Keywords

  • Athermal lattice chain
  • Equation of state
  • Fused-hard-sphere chain
  • Hard-sphere chain
  • Molecular simulation

ASJC Scopus subject areas

  • Fluid Flow and Transfer Processes
  • Physical and Theoretical Chemistry

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