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

Hyżorek K., Tretiakov K. V.

Computational Methods in Science and Technology

2016

Vol. 22, No. 4

197--200

: 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 conditions are applied. However, it has been found that the estimation of limiting value of λ(τ ) in the transverse direction, where walls confine the liquid, is ambiguous.