The mutual diffusion coefficient D 12 in binary liquid model mixtures. Molecular dynamics calculations based on Lennard-Jones (12-6) potentials

摘要: Molecular dynamics calculations have been performed to determine the mutual diffusion coefficient D 12 i.e. dynamic cross correlations in a binary model mixture. The mean square displacement as well velocity-correlation function of centre mass particles kind 1 used for determination. From various pilot runs it turned out that using length 105 time-steps can be very accurately evaluated terms 12/D 0, where 0 is pure available through two self coefficients Whilst overall error this quotient found 3 per cent, inaccuracy itself slightly larger because additional evaluation thermodynamic factor non-ideal mixtures. Systematic errors discovered earlier molecular 12, which are primarily due use too short runs. Our resulted positive c...