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

S. Viscardy; J. Servantie; P. Gaspard

doi:10.1063/1.2724821

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

S. Viscardy^*, J. Servantie, P. Gaspard

^*Corresponding author for this work

Université libre de Bruxelles

Research output: Contribution to journal › Article › peer-review

31 Citations (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.

Original language	English
Article number	184513
Journal	Journal of Chemical Physics
Volume	126
Issue number	18
DOIs	https://doi.org/10.1063/1.2724821
Publication status	Published - 2007
Externally published	Yes

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10.1063/1.2724821

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title = "Transport and Helfand moments in the Lennard-Jones fluid. II. Thermal conductivity",

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.",

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AU - Viscardy, S.

AU - Servantie, J.

AU - Gaspard, P.

PY - 2007

Y1 - 2007

N2 - 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.

AB - 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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DO - 10.1063/1.2724821

M3 - Article

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VL - 126

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

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M1 - 184513

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

Abstract

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