Hostname: page-component-cd9895bd7-q99xh Total loading time: 0 Render date: 2024-12-23T12:14:52.707Z Has data issue: false hasContentIssue false
  • English
  • Français

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: [email protected]
Get access

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

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1.Matsumoto, R., Oishi, Y., and Arii, T.: Thermal decomposition of cesium-ethylene- ternary graphite intercalation compounds. Thermochim. Acta 507–508, 142 (2010).CrossRefGoogle Scholar
2.Bai, X-D., Cai, J., You, Y-J., Bai, X-G., and Xiao, X.: Nanometer-grade composite of intercalation compounds structure analysis of graphite intercalation compounds (GIC). Acta Materiae Compositae Sinica 13(3), 53 (1996).Google Scholar
3.Grayson, S.M. and Fréchet, M.J.: Convergent dendrons and dendrimers: From synthesis to applications. Chem. Rev. 101, 3819 (2001).CrossRefGoogle ScholarPubMed
4.Qu, Y-H., Sun, Q., Xiao, F., Shi, G-Y., and Jin, L-T.: Layer-by-layer self-assembled acetylcholinesterase/PAMAM-Au on CNTs modified electrode for sensing pesticides. Bioelectrochemistry 77, 139 (2010).CrossRefGoogle ScholarPubMed
5.Yang, J-T., Wu, M-J., Chen, F., Fei, Z-D., and Zhong, M-Q.: Preparation, characterization, and supercritical carbon dioxide foaming of polystyrene/graphene oxide composites. J. Supercrit. Fluids 56, 201 (2011).CrossRefGoogle Scholar
6.Kalaitzidou, K., Fukushima, H., and Drzal, L.T.: A new compounding method for exfoliated graphite–polypropylene nanocomposites with enhanced flexural properties and lower percolation threshold. Compos. Sci. Technol. 67, 2045 (2007).CrossRefGoogle Scholar
7.Wang, Y-X., Wang, L-P., and Xue, Q-J.: Improvement in the tribological performances of Si3N4, SiC and WC by graphite-like carbon films under dry and water-lubricated sliding conditions. Surf. Coat. Technol. 205, 2770 (2011).CrossRefGoogle Scholar
8.Yilmaz, S.S., Unlu, B.S., and Varol, R.: Effect of boronizing and shot peening in ferrous based FeCu–Graphite powder metallurgy material on wear, micro- structure and mechanical properties. Mater. Des. 31, 4496 (2010).CrossRefGoogle Scholar
9.Zhang, P., Song, L., Lu, H-D., Wang, J., and Hu, Y.: The influence of expanded graphite on thermal properties for paraffin/high density polyethylene/chlorinated paraffin/antimony trioxide as a flame retardant phase change material. Energy Convers. Manage. 51, 2733 (2010).CrossRefGoogle Scholar
10.Zhang, P., Hu, Y., Song, L., Ni, J-X., Xing, W-Y., and Wang, J.: Effect of expanded graphite on properties of high-density polyethylene/paraffin composite with intumescent flame retardant as a shape-stabilized phase change material. Sol. Energy Mater. Sol. Cells 94, 360 (2010).CrossRefGoogle Scholar
11.Al-Ghamdi, A.A. and El-Tantawy, F.: New electromagnetic wave shielding effectiveness at microwave frequency of polyvinyl chloride reinforced graphite/copper nanoparticles. Composites Part A 41, 1693 (2010).CrossRefGoogle Scholar
12.Xu, Z., Huang, Y-A., Yang, Y., Shen, J-Y., Tang, T., and Huang, R-S.: Dispersion of ironnanoparticles on expanded graphite for the shielding of electromagnetic radiation. J. Magn. Magn. Mater. 322, 3084 (2010).CrossRefGoogle Scholar
13.Matties, M.A. and Hentschke, R.: Molecular dynamics simulation of benzene on graphite:1. Phase behavior of an adsorbed monolayer. Langmuir 12(10), 2495 (1996).CrossRefGoogle Scholar
14.Fouqueta, P., Johnsona, M.R., Hedgelandb, H., Jardineb, A.P., Ellisb, J., and Allisonb, W.: Molecular dynamics simulations of the diffusion of benzene submonolayer films on graphite basal plane surfaces. Carbon 47, 2627 (2009).CrossRefGoogle Scholar
15.Canetta, E. and Maino, G.: Molecular dynamic analysis of the structure of dendrimers. Nucl. Instrum. Methods Phys. Res., Sect. B 213, 71 (2004).CrossRefGoogle Scholar
16.Andersen, H.C.: Molecular dynamics simulations at constant pressure and/or temperature. J. Chem. Phys. 72, 2374 (1980).CrossRefGoogle Scholar
17.Parrinello, M. and Rahman, A.: Strain fluctuations and elastic constants. J. Chem. Phys. 76, 2662 (1982).CrossRefGoogle Scholar
18.Ito, A., Wang, Y., Irle, S., Morokuma, K., and Nakamura, H.: Molecular dynamics simulation of hydrogen atom sputtering on the surface of graphite with defect and edge. J. Nucl. Mater. 390–391, 183 (2009).CrossRefGoogle Scholar
19.Zuo, S-W., Shen, J-W., and Hou, J.: Preparation, structure and electrical conductivity of polyethylene/graphite nanocomposites. Acta Materiae Compositae Sinica 22(1), 15 (2005).Google Scholar
20.Otieno, G. and Kim, J.Y.: Conductive graphite/polyurethane composite films using amphiphilic reactive dispersant: Synthesis and characterization. J. Ind. Eng. Chem. 14(2), 187 (2008).CrossRefGoogle Scholar
21.Murariu, M., Dechief, A.L., Bonnaud, L., Paint, Y., Gallos, A., Fontaine, G., Bourbigot, S., and Dubois, P.: The production and properties of polylactide composites filled with expanded graphite. Polym. Degrad. Stab. 95(5), 889 (2010).CrossRefGoogle Scholar
22.Terao, T. and Nakayama, T.: Molecular dynamics study of dendrimers: Structure and effective interaction. Macromolecules 37, 4686 (2004).CrossRefGoogle Scholar
23.Yang, X.Z.: Molecular Simulation and Polymer Materials (Science Publishing Company, Beijing, China, 2002; pp. 47–48).Google Scholar
24.Frenkel, D., Smit, W.. C: Wang Translation: Molecular Simulation-From Algorithm to Application (Chemical Industry Press, Beijing, China, 2002; pp. 120–125).Google Scholar