On the equivalence of continuum and lattice models for fluids

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It was demonstrated that finely discretized lattice models for fluids with particles interacting via Lennard-Jones or exponential-6 potentials have essentially identical thermodynamic and structural properties to their continuum counterparts. Grand canonical histogram reweighting Monte Carlo calculations were performed for systems with repulsion exponents between 11 and 22. Critical parameters were determined from mixed-field finite-size scaling methods. Numerical equivalence of lattice and continuous space models, within simulation uncertainties, was observed for lattices with ratio of particle diameter σ to grid spacing of 10. The lattice model calculations were more efficient computationally by factors between 10 and 20. It was also shown that Lennard-Jones and exponential-6 based models with identical critical properties can be constructed by appropriate choice of the repulsion exponent.

Original languageEnglish (US)
Pages (from-to)7132-7137
Number of pages6
JournalJournal of Chemical Physics
Issue number16
StatePublished - Apr 22 2000

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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