Free-energy computations for mixtures of Stockmayer and polarizable Lennard-Jones fluids
نویسندگان
چکیده
منابع مشابه
Evidence of phase separation in mixtures of Lennard-Jones and Stockmayer fluids
Mixtures of Lennard-Jones and Stockmayer molecules provide a convenient model system which can be used to study the effects of composition and polarity in polar/non-polar mixtures. The structure and phase behaviour of such mixtures are currently topics of great interest Eli. Since the Stockmayer potential, qSs, is obtained from the usual Lennard-Jones potential, ~buj, by the sole addition of a ...
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We report the phase coexistence properties of polarizable Stockmayer fluids of reduced permanent dipoles |m0| = 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...
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By considering the fact that the surface tension of a real fluid arises from a combination of both repulsive and attractive forces between molecules, a new expression for the interfacial tension has been derived from scaled particle theory (SPT) based on the work of cavity formation and the interaction energy between molecules. At the critical temperature, the interfacial tension between c...
متن کاملCoarse-grained Ginzburg–Landau free energy for Lennard-Jones systems
We discuss the application of Monte Carlo methods to the self-consistent calculation of a Ginzburg–Landau free energy functional for Lennard-Jones systems in three dimensions. Following this discussion, we demonstrate that the parameters in the coarse-grained free energy can be extracted from a multivariate distribution of energies and particle densities which, when suitably reweighted, permit ...
متن کاملPhase diagrams of Lennard-Jones fluids
Smit and Frenkel’ have shown that the phase diagram of the two-dimensional Lennard-Jones fluid depends largely on the details of the truncation of the potential. In this Note, Gibbs-ensemble calculations are reported for the three-dimensional Lennard-Jones fluid. As expected, the phase diagram for this system also depends significantly on the details of the truncation. The Lennard-Jones potenti...
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ژورنال
عنوان ژورنال: Molecular Physics
سال: 1990
ISSN: 0026-8976,1362-3028
DOI: 10.1080/00268979000102211