Comparison of Efficiency Equilibrium and Non-Equilibrium Molecular Dynamics Calculations of Thermal Diffusion Factor

Abstract

The performance of the equilibrium and direct nonequilibrium simulation methods for the calculation of thermal diffusion are examined. Both methods show size dependency for particle number less than 500. The equilibrium simulation should perform for at least 48 ns to obtain statistical errors less than 5%. For a same particle number and simulation length the direct nonequilibrium simulation is one order of magnitude more accurate than the equilibrium one.