Further investigation on the validity of Stokes±Einstein behaviour at the molecular level

Abstract

Stokes±Einstein behaviour at the molecular level is investigated by simulating water at di€erent temperatures and by simulating `water' models with di€erent mass distributions. When combining Stokes' law for the viscosity with Einstein's formula for the di€usivity, an expression for the product of these quantities is obtained, which shows that the product of di€usivity and viscosity should be independent of the mass distribution and positively proportional to the temperature. Using both, equilibrium and non-equilibrium simulation techniques to compute the viscosity slight deviation from Stokes±Einstein behaviour was found for the `water' models and temperatures investigated. Non-equilibrium simulation seems to yield systematically lower values for the viscosity than the equilibrium simulation. Ó 2001 Elsevier Science B.V. All rights reserved.

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Cite this paper

@inproceedings{Walser2001FurtherIO, title={Further investigation on the validity of Stokes±Einstein behaviour at the molecular level}, author={Regula Walser and Berk Hess and Alan E. Mark and Wilfred F. van Gunsteren}, year={2001} }