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Transport and Helfand moments in the Lennard-Jones fluid. II. Thermal Conductivity

S. Viscardy·J. Servantie·P. Gaspard
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Abstract

The thermal conductivity is calculated with the Helfand-moment method in the Lennard-Jones fluid near the triple point. The Helfand moment of thermal conductivity is here derived for molecular dynamics with periodic boundary conditions. Thermal conductivity is given by a generalized Einstein relation with this Helfand moment. We compute thermal conductivity by this new method and compare it with our own values obtained by the standard Green-Kubo method. The agreement is excellent.

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S. Viscardy, J. Servantie, P. Gaspard. 2007-01-11. Transport and Helfand moments in the Lennard-Jones fluid. II. Thermal Conductivity. https://doi.org/10.1063/1.2724821

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