Molecular dynamics study on the microstructure of dendrimers/graphite composites
作者： Ruibin Guo , Weiwei Han , Zunli Mo , Li Li , Chao Feng
DOI: 10.1557/JMR.2012.48
关键词:
摘要: Under the COMPASS (condensed-phase optimized molecular potentials for atomistic simulation studies) force field, dynamics (MD) was applied to first-to-third generation nanosize amine-based and butanediamine-based graphite/dendrimers composites. In this paper, we briefly introduced constructive process of composite system by means MD simulation. The stability mechanism six intercalation composites were studied with microcosmic figure variational energy under invariable NVT ensemble. variety analyzed using radial distribution function. results indicate that bulk dendrimer is small, graphite layer easy bend its systematic total higher, which lead instability system. Therefore, 3G most stable
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