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  • Title: Lattice Boltzmann method for Lennard-Jones fluids based on the gradient theory of interfaces.
    Author: Kikkinides ES, Kainourgiakis ME, Yiotis AG, Stubos AK.
    Journal: Phys Rev E Stat Nonlin Soft Matter Phys; 2010 Nov; 82(5 Pt 2):056705. PubMed ID: 21230617.
    Abstract:
    In the present study we propose a lattice Boltzmann equation (LBE) model derived from density gradient expansions of the discrete BBGKY evolution equations. The model is based on the mechanical approach of the gradient theory of interfaces. The basic input is the radial distribution function, which is related exclusively to the molecular interaction potential, rather than semiempirical equations of state used in previous LBE models. This function can be provided from independent molecular simulations or from approximate theories. Evidently the accuracy of the interaction potential, and thus the radial distribution function, reflects on the accuracy of the thermodynamic properties and consistency of the derived LBE model. We have applied the proposed model to obtain equilibrium bulk and interfacial properties of a Lennard-Jones fluid at different temperatures, T, close to critical, T(c). The results demonstrate that the LBE model is in excellent agreement with gradient theory as well as with independent literature results based on different molecular simulation approaches. Hence the proposed LBE model can recover accurately bulk and interfacial thermodynamics for a Lennard Jones fluid at T/T(c)>0.9.
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