Equilibrium molecular dynamics determination of thermal conductivity for multi-component systems

H Babaei and P Keblinski and JM Khodadadi, JOURNAL OF APPLIED PHYSICS, 112, 054310 (2012).

DOI: 10.1063/1.4749265

We perform the equilibrium molecular dynamics (EMD) determination of thermal conductivity via the Green-Kubo method for several multi- component systems including gas and liquid mixtures, solid nanoparticle liquid suspension (nanofluids), and a solid alloy. The results are compared against those obtained with the application of the heat source and sink and determination of thermal conductivity from non-equilibrium molecular dynamics (NEMD) and the Fourier's Law. We demonstrate that the proper definition of the heat current in the equilibrium simulations leads to the consistency between the results obtained using the equilibrium and non-equilibrium simulations. In particular, EMD simulations, in agreement with NEMD results, do not predict any significant thermal conductivity enhancement for well-dispersed nanofluids. (C) 2012 American Institute of Physics. http://dx.doi.org/10.1063/1.4749265

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