A simple model for the calculation of self-diffusion

Tankeshwar, K. ; Singla, B. ; Pathak, K. N. (1991) A simple model for the calculation of self-diffusion Journal of Physics: Condensed Matter, 3 (18). pp. 3173-3182. ISSN 0953-8984

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Official URL: http://iopscience.iop.org/0953-8984/3/18/011?fromS...

Related URL: http://dx.doi.org/10.1088/0953-8984/3/18/011


The authors propose a simple model for the calculation of the self-diffusion coefficient of classical fluids. The model is based on the idea of separating the configurational space of the fluid system into a vibrational part and a structural part. There is no adjustable parameter in the model and the only input required is the interatomic potential. Using the model they have calculated the self-diffusion coefficients of the Lennard-Jones fluid, the one component plasma and the Yukawa fluid. The predicted results have been compared with recent computer simulation data and a good agreement has been achieved.

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