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Determination of thermal conductivity coefficient by Green-Kubo formula using the minimum image method

Hyżorek Krzysztof, Ciesielczyk Karol, Tretiakov Konstantin V.

The thermal conductivity coefficients of solid argon have been evaluated by equilibrium molecular dynamic simulations. A Lennard-Jones interatomic potential has been used to model the interactions between argon atoms. In simulations and calculations of the thermal conductivity by the Green-Kubo f ...

Limitations of Applicability of the Green-Kubo Approach for Calculating the Thermal Conductivity of a Confined Liquid in Computer Simulations

Hyżorek Krzysztof, Tretiakov Konstantin V.

Thermal conductivity (λ) of the Lennard-Jones liquid in cylindrical nanochannels has been determined using the Green-Kubo (GK) approach in equilibrium Molecular Dynamics simulations. Good convergence of λ(τ ) has been observed along the nanochannel’s axis where the periodic boundary conditio ...