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


Viscardy S., Servantie J., GASPARD P.

JOURNAL OF CHEMICAL PHYSICS, vol.126, no.18, 2007 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume: 126 Issue: 18
  • Publication Date: 2007
  • Doi Number: 10.1063/1.2724821
  • Journal Name: JOURNAL OF CHEMICAL PHYSICS
  • Journal Indexes: Science Citation Index Expanded, Scopus

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. 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.