Influence of Carbon Nanotube Aspect Ratio on Glass Transition Temperature of Polymers: A Molecular Dynamics Simulation Study

Abstract:

Molecular dynamics (MD) simulations on three single walled carbon nanotube (SWCNT) reinforced epoxy resin composites were conducted to study the influence of SWCNT type on the glass transition temperature (Tg) of the composites. The composite matrix is cross-linked epoxy resin based on the epoxy monomers bisphenol A diglycidyl ether (DGEBA) cured by diaminodiphenylmethane (DDM). MD simulations of NPT (constant number of particles, constant pressure and constant temperature) dynamics were carried out to obtain density as a function of temperature for each composite system. The Tg was determined as the temperature corresponding to the discontinuity of plot slopes of the density vs the temperature. In order to understand the motion of polymer chain segments above and below the Tg, various energy components and the MSD at various temperatures of the composites were investigated and their roles played in the glass transition process were analyzed. The results show that the Tg of the composites increases with increasing aspect ratio of the embedded SWCNT

• Periodical: Materials Science Forum (Volume 817)
• Pages: 797-802
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.817.797
• Online since: April 2015
• Authors: Cai Jiang, Jian Wei Zhang, Shao Feng Lin, Su Ju, Da Zhi Jiang*
• Keywords: Carbon Nanotube, Cross-Linked Epoxy Resin, Glass Transition Temperature, Molecular Dynamics Simulation

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