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)
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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