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Molecular dynamics study on the microstructure of dendrimers/graphite composites

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Abstract

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

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ACKNOWLEDGMENTS

The authors would like to thank the financial support from the Natural Science Foundation of Gansu Province (1010RJZA023), Technology R&D Program Plan of Gansu Province (1104GKCA019) and also supported by the fund of the State Key Laboratory of Solidification Processing in NWPU (SKLSP201011).

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Authors and Affiliations

  1. Key Laboratory of Eco-Environment-Related Polymer Materials, Ministry of Education of China, Lanzhou, 730070, People’s Republic of China

    Ruibin Guo, Weiwei Han, Zunli Mo & Chao Feng

  2. Key Laboratory of Polymer Materials of Gansu Province, Lanzhou, 730070, People’s Republic of China

    Ruibin Guo, Weiwei Han, Zunli Mo & Chao Feng

  3. College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou, 730070, People’s Republic of China

    Ruibin Guo, Weiwei Han, Zunli Mo & Chao Feng

  4. College of Science, Gansu Agriculture University, Lanzhou, 730070, People’s Republic of China

    Li Li

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  1. Ruibin Guo
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  2. Weiwei Han
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  3. Zunli Mo
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  4. Li Li
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Correspondence to Zunli Mo.

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Guo, R., Han, W., Mo, Z. et al. Molecular dynamics study on the microstructure of dendrimers/graphite composites. Journal of Materials Research 27, 1124–1130 (2012). https://doi.org/10.1557/jmr.2012.48

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