Transport and Helfand moments in the Lennard-Jones fluid. II. Thermal Conductivity
S. Viscardy, J. Servantie, and P. Gaspard
TL;DR
This paper introduces a Helfand-moment method for calculating thermal conductivity in Lennard-Jones fluids, demonstrating its accuracy and consistency with traditional Green-Kubo calculations.
Contribution
The paper derives a Helfand moment for thermal conductivity in molecular dynamics with periodic boundaries and validates it against established Green-Kubo results.
Findings
Helfand-moment method agrees with Green-Kubo results
Derived Helfand moment for thermal conductivity in Lennard-Jones fluids
Validated method near the triple point
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. 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.
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