Perturbed chain-statistical associating fluid theory extended to dipolar and quadrupolar molecular fluids

Eirini K. Karakatsani, Ioannis Economou

Research output: Contribution to journalArticle

87 Citations (Scopus)

Abstract

The perturbed chain statistical associating fluid theory (PC-SAFT) is extended to polar molecular fluids, namely dipolar and quadrupolar fluids. The extension is based on the perturbation theory for polar fluids by Stell and co-workers. Appropriate expressions are proposed for dipole-dipole, quadrupole-quadrupole, and dipole-quadrupole interactions. Furthermore, induced dipole interactions are calculated explicitly in the model, The new polar PC-SAFT model is relatively complex; for this purpose, a truncated polar PC-SAFT model is proposed using only the leading term in the polynomial expansion for polar interactions. The new model is used for the calculation of thermodynamic properties of various quadrupolar pure fluids. In all cases, the agreement between experimental data and model predictions is very good.

Original languageEnglish
Pages (from-to)9252-9261
Number of pages10
JournalJournal of Physical Chemistry B
Volume110
Issue number18
DOIs
Publication statusPublished - 11 May 2006
Externally publishedYes

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Thermodynamics
Theoretical Models
Fluids
fluids
dipoles
quadrupoles
interactions
polynomials
Thermodynamic properties
thermodynamic properties
perturbation theory
Polynomials
expansion
predictions

ASJC Scopus subject areas

  • Surfaces, Coatings and Films
  • Physical and Theoretical Chemistry
  • Materials Chemistry

Cite this

Perturbed chain-statistical associating fluid theory extended to dipolar and quadrupolar molecular fluids. / Karakatsani, Eirini K.; Economou, Ioannis.

In: Journal of Physical Chemistry B, Vol. 110, No. 18, 11.05.2006, p. 9252-9261.

Research output: Contribution to journalArticle

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