Molecular Dynamic Simulation Study on Glass Transition Temperature of DGEBA-THPA/SWCNTs Composites

Cai Jiang, Jianwei Zhang, Shaofeng Lin, Dazhi Jiang

College of Aerospace Science and Engineering, National University of Defense Technology, Changsha, China.

DOI: 10.4236/msce.2014.21005                

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 nanotubes (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.

Keywords

Molecular Dynamics Simulation; Glass Transition Temperature; Carbon Nanotubes Composites

Conflicts of Interest

The authors declare no conflicts of interest.

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