Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Molecular Dynamics Simulations of Small n-Alkane Clusters in a Mesoscopic Solvent

  • Ko, Seo-Young (Department of Chemistry, Kyungsung University) ;
  • Lee, Song-Hi (Department of Chemistry, Kyungsung University)
  • Published : 2003.06.20
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Abstract

The structural and dynamic properties of small n-alkane 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 molecules interact among themselves and with the solvent molecules through intermolecular forces. The properties of n-heptane and n-decane clusters interacting with the mesoscopic solvent molecules through repulsive Lennard-Jones interactions are studied as a function of the number of the mesoscopic solvent molecules. Modifications of both the cluster and solvent structure as a result of cluster-solvent interactions are considered. The cluster-solvent interactions also affect the dynamics of the small n-alkane clusters.

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