A HOMOGENEOUS NON-EQUILIBRIUM MOLECULAR DYNAMICS METHOD FOR CALCULATING THE HEAT TRANSPORT COEFFICIENT OF MIXTURES AND ALLOYS

K.K. Mandadapu, R.E Jones and P. Papadopoulos
J. Chem. Phys., 133, pp. 034122-1-11, (2010)



Abstract

This work generalizes Evans' homogeneous non-equilibrium method for estimating heat transport coefficient to multi-species molecular systems described by general multi-body potentials. The proposed method, in addition to being compatible with periodic boundary conditions, is shown to satisfy all the requirements of Evans' original method, namely adiabatic incompressibility of phase space, equivalence of the dissipative and heat fluxes and momentum preservation. The difference between the new equations of motion, suitable for mixtures and alloys, and those of Evans' original work are quantified by means of simulations for fluid Ar-Kr and solid GaN test systems. Also, the homogeneous non-equilibrium method is found to have significant advantages over the Green-Kubo method for GaN systems.


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