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

Walser, R., Hess, B., Mark, A. E. and van Gunsteren, W. F. (2001) Further investigation on the validity of Stokes-Einstein behaviour at the molecular level. Chemical Physics Letters, 334 4-6: 337-342. doi:10.1016/S0009-2614(00)01290-2


Author Walser, R.
Hess, B.
Mark, A. E.
van Gunsteren, W. F.
Title Further investigation on the validity of Stokes-Einstein behaviour at the molecular level
Journal name Chemical Physics Letters   Check publisher's open access policy
ISSN 0009-2614
Publication date 2001-01-01
Sub-type Article (original research)
DOI 10.1016/S0009-2614(00)01290-2
Volume 334
Issue 4-6
Start page 337
End page 342
Total pages 6
Place of publication Amsterdam
Publisher Elsevier Science Bv
Language eng
Abstract Stokes-Einstein behaviour at the molecular level is investigated by simulating water at different temperatures and by simulating 'water' models with different mass distributions. When combining Stokes' law for the viscosity with Einstein's formula for the diffusivity, an expression for the product of these quantities is obtained, which shows that the product of diffusivity 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. (C) 2001 Elsevier Science B.V. All rights reserved.
Keyword Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Dynamics Simulations
Transport
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Unknown

Document type: Journal Article
Sub-type: Article (original research)
Collection: School of Chemistry and Molecular Biosciences
 
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Created: Thu, 20 Sep 2007, 02:37:57 EST