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http://dx.doi.org/10.3795/KSME-A.2007.31.2.237

Molecular Dynamics Simulation for the Mechanical Properties of CNT/Polymer Nanocomposites  

Yang, Seung-Hwa (서울대학교 기계항공공학부)
Cho, Maeg-Hyo (서울대학교 기계항공공학부)
Publication Information
Transactions of the Korean Society of Mechanical Engineers A / v.31, no.2, 2007 , pp. 237-244 More about this Journal
Abstract
In order to obtain mechanical properties of CNT/Polymer nano-composites, molecular dynamics simulation is performed. Overall system was modeled as a flexible unit cell in which carbon nanotubes are embedded into a polyethylene matrix for N $\sigma$ T ensemble simulation. COMPASS force field was chosen to describe inter and intra molecular potential and bulk effect was achieved via periodic boundary conditions. In CNT-polymer interface, only Lennard-Jones non-bond potential was considered. Using Parrinello-Rahman fluctuation method, mechanical properties of orthotropic nano-composites under various temperatures were successfully obtained. Also, we investigated thermal behavior of the short CNT reinforced nanocomposites system with predicting glass transition temperature.
Keywords
Molecular Dynamics Simulation; Carbon Nanotube; Nanocomposites;
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Times Cited By KSCI : 1  (Citation Analysis)
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1 Iijima S., 1991, 'Helical Microtubles of Graphitic Carbon,' Nature, Vol. 354, pp. 56-58   DOI
2 Yakobson B. I., Brabec C. J. and Bernholc J., 1996, 'Nanomechanics of Carbon Tubes: Instabilities Beyond Linear Response,' Phys. Rev. Lett, Vol.76, No. 14, pp. 2511-2514   DOI   ScienceOn
3 Frank S., Poncharal P., Wang Z. L., and W. A. de Heer, 1998, 'Carbon Nanotube Quantum Resistors,' Science, Vol. 280, No. 12, pp. 1744-1746   DOI   ScienceOn
4 Iijima S., Barabec C., Maiti A. and Bernholc J., 1996, 'Structural Flexibility of Carbon Nanotubes,' J. Chem. Phys, Vol. 104, No. 5, pp. 2089-2092   DOI
5 Griebel M., and Hamaekers J., 2004, 'Molecular Dynamics Simulations of the Elastic Moduli of Polymer-Carbon Nanotube Composites,' Computer Methods in Applied Mechanics and Engineering, Vol. 193, pp. 1773-1788   DOI   ScienceOn
6 Ajayan P. M., Schadler L. S., Giannaris S. C. and Rubio A., 2000, 'Single Walled Carbon Nanotube- Polymer Composites: Strength and Weakness,' Adv. Mater, Vol. 12, pp. 750-753   DOI   ScienceOn
7 Jia Z., Wang Z., Zu C., Liang J., Wei B., Wu D., and Zhu S., 1999, 'Study on Poly(Methylmethacrylate)/ Carbon Nanotube Compoistes', Mater. Sci. Engrg. A, Vol. 271, pp. 395-400   DOI   ScienceOn
8 Andersen H., 1980, 'Molecular Dynamics Simulations at Constant Pressure and/or Temperature, J. Chem. Phys, Vol. 71, No. 4, pp. 2384-2393   DOI
9 Berendsen H. J. C., Postma J. P. M., Van Gusteren W. F., DiNola A., and Haak J. R., 1984, ' Molecular Dynamics with Coupling to an External Bath,' J. Chem. Phys, Vol. 81, No. (8), pp. 3684-3690   DOI
10 Wei C., Srivastava D. and Cho K., 2004, 'Structural Ordering in Nanotube Polymer Composites,' NANO LETTERS, Vol. 4, No. 10, pp. 1949-1952   DOI   ScienceOn
11 Gusev A. A., Zehnder M. M. and Suter U. W., 1996, 'Fluctuation Formula for Elastic Constants,' Phys. Rev. B, Vol. 54, No. 1, pp. 1-4   DOI   ScienceOn
12 Brenner D. W., 1990, 'Empirical Potential for Hydrocarbons for use in Simulating the Chemical Vapor Decomposition of Diamond Films,' Phys. Rev. B, Vol. 42, pp. 9458-9471   DOI   ScienceOn
13 Jeong B. W. and Lim J. K., 2006, 'Temperature and Loading-Rate Dependence on the Mechanical Behavior of Carbon Nanotubes,' Trans. of the KSME (A), Vol. 30, No. 7, pp. 809-815   과학기술학회마을   DOI   ScienceOn
14 Accelrys Inc, San Diego, www.Accelrys.com
15 Tersoff J., 1988, 'Empirical Interatomic Potential for Carbon, with Applications to Amorphous Carbon,' Phys. Rev. Lett, Vol. 61, pp. 2829-2882   DOI   ScienceOn
16 Frankland S. J. V., Caglar A., Brenner D.W., and Griebel M., 2002, 'Molecular Simulations of the Influence of Chemical Cross-Links on the Shear Strength of Carbon Nanotube-Polymer Interfaces,' J. Phys. Chem, Vol. 106, pp. 3046-3048   DOI   ScienceOn
17 Parrinello M. and Rahman A., 1982, 'Strain Fluctuations and Elastic Constants,' J. ChemPhy, Vol. 76, No. 5, pp. 2662-2666   DOI
18 Parrinello M. and Rahman A., 1980, 'Crystal Structure and Pair potentials: A Molecular Dynamics Study,' Phys. Rev. Lett, Vol. 45, pp. 1196-1199   DOI
19 Wei C., Srivastava D. and Cho K., 2002, 'Thermal Expansion and Diffusion Coefficients of Carbon Nanotube-Polymer Composites,' NANO LETTERS, Vol. 2, No. 2, pp. 647-650   DOI   ScienceOn