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

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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.
Submitted to the Journal of Chemical Physics

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Statistical Mechanics, Mesoscale and Nanoscale Physics

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http://salesiana.dossiersoluciones.com/handle/123456789/128832

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/cond-mat/0701254
 http://arxiv.org/abs/cond-mat/0701254
 J. Chem. Phys. 126, 184513 (2007)
 doi:10.1063/1.2724821

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arXiv