Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Test of Stokes-Einstein Formula for a Tracer in a Mesoscopic Solvent by Molecular Dynamics Simulation

  • Lee, Song Hi (Department of Chemistry, Kyungsung University)
  • Received : 2012.11.05
  • Accepted : 2012.11.26
  • Published : 2013.02.20
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Abstract

In this work, the friction and diffusion coefficients of a tracer in a mesoscopic solvent are evaluated as a function of the tracer size by a hybrid molecular dynamics simulation where solute molecules evolve by Newton's equations of motion but the solvent evolves through the multi-particle collision dynamics. The friction coefficient is shown to scale linearly with the tracer size for larger tracers in accord with predictions of hydrodynamic theories. The diffusion coefficient of tracer is found to be inversely proportional to tracer size. The behavior of Stokes-Einstein formula is validated as a function of tracer size.

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References

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