Phase coexistence properties of polarizable Stockmayer fluids

Kenji Kiyohara, Keith E. Gubbins, Athanassios Z. Panagiotopoulos

Research output: Contribution to journalArticlepeer-review

50 Scopus citations

Abstract

We report the phase coexistence properties of polarizable Stockmayer fluids of reduced permanent dipoles |m*0| = 1.0 and 2.0 and reduced polarizabilities α* = 0.00, 0.03, and 0.06, calculated by a series of grand canonical Monte Carlo simulations with the histogram reweighting method. In the histogram reweighting method, the distributions of density and energy calculated in Grand Canonical Monte Carlo simulations are stored in histograms and analyzed to construct the grand canonical partition function of the system. All thermodynamic properties are calculated from the grand partition function. The results are compared with Wertheim's renormalization perturbation theory. Deviations between theory and simulation results for the coexistence envelope are near 2% for the lower dipole moment and 10% for the higher dipole moment we studied.

Original languageEnglish (US)
Pages (from-to)3338-3347
Number of pages10
JournalJournal of Chemical Physics
Volume106
Issue number8
DOIs
StatePublished - Feb 22 1997
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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