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

par Viscardy, Sébastien ;Servantie, James ;Gaspard, Pierre
Référence The Journal of Chemical Physics, 126, 18, page (184513)
Publication Publié, 2007

Article révisé par les pairs

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Résumé :

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. The authors compute thermal conductivity by this new method and compare it with their own values obtained by the standard Green-Kubo method. The agreement is excellent. © 2007 American Institute of Physics.