Nonconformal interaction models and thermodynamics of polar fluids

Edgar Ávalos, Fernando Del Río, Santiago Lago

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)

Abstract

In this work, we develop a simple potential model for polar molecules which represents effectively and accurately the thermodynamics of dilute gases. This potential models dipolar interactions whose nonpolar part is either spherical, as in Stockmayer (SM) molecules, or diatomic, as for 2-center Lennard-Jones molecules (2CLJ). Predictions of the second virial coefficient for SM and polar 2CLJ fluids for various dipole moments and elongations agree very well with results of recent numerical calculations by C. Vega and co-workers (Phys. Chem. Chem Phys. 2002, 4, 3000). The model is used to predict the critical temperature of Stockmayer fluids for variable dipole moment and is applied to HCI as an example of a real polar molecule.

Original languageEnglish
Pages (from-to)508-517
Number of pages10
JournalJournal of Physical Chemistry B
Volume109
Issue number1
DOIs
Publication statusPublished - 2005 Jan 13
Externally publishedYes

ASJC Scopus subject areas

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

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