A test of the modified Enskog theory for self-diffusion
作者： J.M. Kincaid , R.-F. Tuo , M. Lopez de Haro
DOI: 10.1080/00268979400100561
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摘要: The method of molecular dynamics has been used to calculate the self-diffusion coefficient for a system particles whose pairwise additive interactions are governed by Lennard-Jones/spline potential, finite ranged modification Lennard-Jones potential. D calculated states nσ3 = 0·05, 0·1, 0·2, 0·3, 0·4, and 0·5, with k B T/e 2·0 (n is number density, T temperature, Boltzmann's constant, σ e length energy parameters potential). non-equilibrium calculations were made systems having N particles, 256, 500, 1372. was obtained extrapolating results ∞ limit. To evaluate modified Enskog theory (MET) we second third virial coefficients 0, dilute gas value D, numerical quadrature. thermal pressure T(δp/δT) n , which plays central role in MET, using dynamics...
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