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Molecular Dynamic Simulation Study on Glass Transition Temperature of DGEBA-THPA/SWCNTs Composites
College of Aerospace Science and Engineering, National University of Defense Technology, Changsha, China
College of Aerospace Science and Engineering, National University of Defense Technology, Changsha, China
College of Aerospace Science and Engineering, National University of Defense Technology, Changsha, China
College of Aerospace Science and Engineering, National University of Defense Technology, Changsha, China
- 1 College of Aerospace Science and Engineering, National University of Defense Technology, Changsha, China
- 2 College of Aerospace Science and Engineering, National University of Defense Technology, Changsha, China
- 3 College of Aerospace Science and Engineering, National University of Defense Technology, Changsha, China
- 4 College of Aerospace Science and Engineering, National University of Defense Technology, Changsha, China
Journal of Materials Science and Chemical Engineering·Volume 02 (2014)·Pages 26–30·Published 15 January 2014·DOI10.4236/msce.2014.21005
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Abstract
Molecular dynamic ( MD ) simulations were carried out to predict the thermo-mechanical properties of the cured epoxy network composed of diglycidyl ether bisphenol A (DGEBA) epoxy resin and tetrahydrophthalic anhydride (THPA) curing agent and their single-walled carbon nanotube s (SWCNT) reinforced the epoxy matrix composites. Different characters such as the density of the materials and mean square displacements (MSDs) were calculated to estimate the glass transition temperatures ( Tgs ) of of the materials. 365 K and 423 K of the Tgs were obtained respectively, whereas the latter is much higher than the former. The simulation results indicated that the incorporation of SWCNTs in the epoxy matrix can significantly improve the Tg of the cured epoxy. The approach presented in this study is ready to be applied more widely to a large group of candidate polymers and nanofillers.
KeywordsMolecular Dynamics SimulationGlass Transition TemperatureCarbon Nanotubes Composites
- B. F. Abu-Sharkh, “Glass Transition Temperature of Poly(vinylchloride) from Molecular Dynamics Simulation: Explicit Atom Model Versus Rigid CH2 and CHCl Groups Model,” Computational and Theoretical Polymer Science, Vol. 354, No. 11, 2001, pp. 29-34. http://dx.doi.org/10.1016/S1089-3156(99)00070-7
- C. F. Wu and W. J. Xu, “Atomistic Molecular Modelling of Crosslinked Epoxy Resin,” Polymer, Vol. 47, 2006, pp. 6004-6009. http://dx.doi.org/10.1016/j.polymer.2006.06.025
- C. F. Wu and W. J. Xu, “Atomistic Molecular Simula- tions of Structure and Dynamics of Crosslinked Epoxy Resin,” Polymer, Vol. 48, 2007, pp. 5802-5812. http://dx.doi.org/10.1016/j.polymer.2007.07.019
- H. B. Fan and Matthew M. F. Yuen, “Material Properties of the Cross-linked eEpoxy Resin Compound Predicted by Molecular Dynamics Simulation,” Polymer, Vol. 48, 2007, pp. 2174-2178. http://dx.doi.org/10.1016/j.polymer.2007.02.007
- C. Y. Li and A. Strachan, “Molecular Simulations of Crosslinking Process of Thermosetting Polymers,” Polymer, Vol. 51, 2010, pp. 6058-6070. http://dx.doi.org/10.1016/j.polymer.2010.10.033
- C. Y. Li and A. Strachan, “Molecular Dynamics Predictions of Thermal and Mechanical Properties of Thermoset Polymer EPON862/DETDA,” Polymer, Vol. 52, 2011, pp. 2920-2928. http://dx.doi.org/10.1016/j.polymer.2011.04.041
- G. M. Odegard and A. Bandyopadhyay, “Molecular Modeling of Crosslink Distribution in Epoxy Polymers,” Modelling and Simulation in Materials Science and Engineering, Vol. 20, 2012.
- A. Bandyopadhyay, “Molecular Modeling of EPON 862- DETDA Polymer,” Ph.D. Thesis, Michigan Technological University, Houghton, 2012.
- N. B. Shenogina, M. Tsige, S. S. Patnaik and S. M. Mukhopadhyay, “Molecular Modeling Approach to Prediction of Thermo-Mechanical Behavior of Thermoset Polymer Networks,” Macromolecules, Vol. 45, 2012, pp. 5307-5315. http://dx.doi.org/10.1021/ma3007587
- N. B. Shenogina, M. Tsige, S. S. Patnaik and S. M. Mukhopadhyay, “Molecular Modeling of Elastic Properties of Thermosetting Polymers Using a Dynamic Deformation Approach,” Polymer, Vol. 54, 2013, pp. 3370-3376. http://dx.doi.org/10.1016/j.polymer.2013.04.034
- S. Iijima, “Helical Microtubules of Graphtic Carbon,” Nature, Vol. 354, No. 7, 1991, pp. 56-58. http://dx.doi.org/10.1038/354056a0
- J.H. Gou, B. Minaie, B. Wang, Z. Y. Liang and C. Zhang, “Computational and Experimental Study of Interfacial Bonding of Single-walled Nanotube Reinforced Composites,” Computational Materials Science, Vol. 31, 2004, pp. 225-236. http://dx.doi.org/10.1016/j.commatsci.2004.03.002