Phase behavior of binary stockmayer and polarizable lennard-jones fluid mixtures using adiabatic nuclear and electronic sampling

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Abstract

The effect of polarization on the phase behavior of binary fluid mixtures has been investigated using grand canonical Monte Carlo (GCMC) simulations with histogram reweighting. The adiabatic nuclear and electronic sampling (ANES) algorithm of Chen and Siepmann (Theor. Chem. Acc. 1999, 103, 87) is used to incorporate polarization into the simulations. We apply the ANES algorithm to mixtures of Stockmayer and polarizable Lennard-Jones (LJ) fluids, including two model colloidal systems and a mixture of methanol and methane at 330 K. It is found that the critical point (temperature, composition, and pressure) of the mixture decreases with increasing polarizability. Significant deviations from the nonpolarizable fluid system are also seen in the liquid-phase behavior of the phase diagram. Incoporation of polarization into a methanol-methane mixture more accurately reproduces the experimental results.

Original languageEnglish (US)
Pages (from-to)6929-6938
Number of pages10
JournalIndustrial and Engineering Chemistry Research
Volume45
Issue number21
DOIs
StatePublished - Oct 11 2006

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Industrial and Manufacturing Engineering

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