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

نویسندگان

  • S Viscardy
  • J Servantie
  • P Gaspard
چکیده

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.

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عنوان ژورنال:
  • The Journal of chemical physics

دوره 126 18  شماره 

صفحات  -

تاریخ انتشار 2007