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Molecular dynamics study on the microstructure of dendrimers/graphite composites

Published online by Cambridge University Press:  12 March 2012

Ruibin Guo ,
Weiwei Han ,
Zunli Mo ,
Li Li  and
Chao Feng
Ruibin Guo
Affiliation:
Key Laboratory of Eco-Environment-Related Polymer Materials, Ministry of Education of China; Key Laboratory of Polymer Materials of Gansu Province; and College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou 730070, People’s Republic of China
Weiwei Han
Affiliation:
Key Laboratory of Eco-Environment-Related Polymer Materials, Ministry of Education of China; Key Laboratory of Polymer Materials of Gansu Province; and College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou 730070, People’s Republic of China
Zunli Mo*
Affiliation:
Key Laboratory of Eco-Environment-Related Polymer Materials, Ministry of Education of China; Key Laboratory of Polymer Materials of Gansu Province; and College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou 730070, People’s Republic of China
Li Li
Affiliation:
College of Science, Gansu Agriculture University, Lanzhou 730070, Peoples Republic of China
Chao Feng
Affiliation:
Key Laboratory of Eco-Environment-Related Polymer Materials, Ministry of Education of China; Key Laboratory of Polymer Materials of Gansu Province; and College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou 730070, People’s Republic of China
*
a)Address all correspondence to this author. e-mail: mozl@163.com
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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.

Keywords

molecular dynamics simulationdendrimergraphitecomposite materials
Type
Articles
Information
Journal of Materials Research , Volume 27 , Issue 8 , 28 April 2012 , pp. 1124 - 1130
Copyright
Copyright © Materials Research Society 2012

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