The thermodynamics of heteronuclear molecules formed from bonded square-well (BSW) segments using the SAFT-VR approach

Clare McCabe, A. Gil-Villegas, G. Jackson*, Fernando del Rio

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

71 Citations (Scopus)

Abstract

We broaden the scope of the statistical associating fluid theory for potentials of variable attractive range (SAFT-VR) to treat heteron uclear chain molecules formed from bonded square-well (BSW) segments. The ideas of the bonded hard sphere (BHS) treatment for distributed-site models composed of hard-sphere segments are applied to square-well sites with the SAFT-VR approach. The results of isothermal—isobaric Monte Carlo simulations are reported for heteronuclear square-well diatomics with different sets of energy and range parameters. The SAFT-VR approach provides an excellent description of the equation of state of the diatomic systems for a wide range of densities. The goal of the work is to provide a rigorous treatment of distributed-site models of fluids, and to establish a framework for a group contribution approach with SAFT-VR.

Original languageEnglish
Pages (from-to)551-558
Number of pages8
JournalMolecular Physics
Volume97
Issue number4
DOIs
Publication statusPublished - 1999

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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