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Molecular Dynamics Simulations of Small n-Alkane Clusters in a Mesoscopic Solvent
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  • Molecular Dynamics Simulations of Small n-Alkane Clusters in a Mesoscopic Solvent
  • Molecular Dynamics Simulations of Small n-Alkane Clusters in a Mesoscopic Solvent
저자명
Ko. Seo-Young,Lee. Song-Hi
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2003년|24권 6호|pp.771-776 (6 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
서지반출

기타언어초록

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.