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Cluster structure and dynamics in a mesoscopic solvent

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  • Lee, Song Hi
  • Kapral, Raymond

Abstract

The structural properties and dynamics of molecular clusters embedded in a mesoscopic solvent are investigated. The solvent interactions are taken into account through a multi-particle collision operator that conserves mass, momentum and energy and the solvent dynamics is updated at discrete time intervals. The cluster particles interact among themselves and with the solvent molecules through intermolecular forces. The properties of large and small Lennard–Jones clusters interacting with the mesoscopic solvent molecules through repulsive Lennard–Jones interactions are studied as a function of the potential parameters. Modifications of both the cluster and solvent structure as a result of solute–solvent interactions are considered. Since the solvent dynamics correctly reduces to that given by the hydrodynamic equations on long distance and time scales, the effects of hydrodynamic interactions on single and multi-particle diffusion are taken into account.

Suggested Citation

  • Lee, Song Hi & Kapral, Raymond, 2001. "Cluster structure and dynamics in a mesoscopic solvent," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 298(1), pages 56-68.
    • Handle: RePEc:eee:phsmap:v:298:y:2001:i:1:p:56-68
    DOI: 10.1016/S0378-4371(01)00211-4
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