Transport and Helfand moments in the Lennard-Jones fluid. II. Thermal conductivity.
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.
Viscardy
S
S
Center for Nonlinear Phenomena and Complex Systems, Université Libre de Bruxelles, Campus Plaine, Code Postal 231, B-1050 Brussels, Belgium.
Servantie
J
J
Gaspard
P
P