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Theoretical Chemistry Accounts

, Volume 127, Issue 5–6, pp 613–619 | Cite as

Molecular dynamics simulation study of friction and diffusion of a tracer in a Lennard–Jones solvent

  • Song Hi LeeEmail author
Regular Article

Abstract

The friction and diffusion coefficients of a tracer in a Lennard–Jones (LJ) solvent are evaluated by equilibrium molecular dynamics simulations in a microcanonical ensemble. The solvent molecules interact through a repulsive LJ force each other and the tracer of diameter σ2 interacts with the solvent molecules through the same repulsive LJ force with a different LJ parameter σ. Positive deviation of the diffusion coefficient D of the tracer from a Stokes–Einstein behavior is observed and the plot of 1/D versus σ2 shows a linear behavior. It is also observed that the friction coefficient ζ of the tracer varies linearly with σ2 in accord with the prediction of the Stokes formula but shows a smaller slope than the Stokes prediction. When the values of ratios of sizes between the tracer and solvent molecules are higher than 5 approximately, the behavior of the friction and diffusion coefficients is well described by the Einstein relation D = k B T/ζ, from which the tracer is considered as a Brownian particle.

Keywords

Friction Diffusion Tracer Lennard–Jones solvent Molecular dynamics simulation Brownian particle Stoke-Einstein formula 

Notes

Acknowledgments

This research was supported by Kyungsung University Research Grants in 2010.

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Copyright information

© Springer-Verlag 2010

Authors and Affiliations

  1. 1.Department of ChemistryKyungsung UniversityBusanSouth Korea

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