Critical point and phase behavior of the pure fluid and a Lennard-Jones mixture

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Monte Carlo simulations in the grand canonical ensemble were used to obtain liquid-vapor coexistence curves and critical points of the pure fluid and a binary mixture of Lennard-Jones particles. Critical parameters were obtained from mixed-field finite-size scaling analysis and subcritical coexistence data from histogram reweighting methods. The critical parameters of the untruncated Lennard-Jones potential were obtained as Tc*=1.3120±0.0007, ρc*=0.316±0.001 and pc*=0.1279±0.0006. Our results for the critical temperature and pressure are not in agreement with the recent study of Caillol [J. Chem. Phys. 109, 4885 (1998)] on a four-dimensional hypersphere. Mixture parameters were ε1=2ε2 and σ12, with Lorentz-Berthelot combining rules for the unlike-pair interactions. We determined the critical point at T*=1.0 and pressure-composition diagrams at three temperatures. Our results have much smaller statistical uncertainties relative to comparable Gibbs ensemble simulations.

Original languageEnglish (US)
Pages (from-to)10914-10920
Number of pages7
JournalJournal of Chemical Physics
Issue number24
StatePublished - 1998
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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