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


Viscardy S., Servantie J. , GASPARD P.

JOURNAL OF CHEMICAL PHYSICS, cilt.126, 2007 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 126 Konu: 18
  • Basım Tarihi: 2007
  • Doi Numarası: 10.1063/1.2724821
  • Dergi Adı: JOURNAL OF CHEMICAL PHYSICS

Özet

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. (C) 2007 American Institute of Physics.