MICROSTRUCTURE MECHANISM OF CARBON NANOTUBES TO IMPROVE ELASTIC MODULUS OF EPOXY RESIN:A MOLECULAR DYNAMICS SIMULATION AND EXPERIMENTAL VERIFICATION

Abstract

Abstract: According to the corresponding relationships between microstructure parameter and macro performance in high-low temperature of polymer composites, the predication of the structure-performance relationship need to be concerned in engineering application. In this paper, the effects of single-walled carbon nanotubes (SWCNTs) on elastic modulus of epoxy resin matrix from low temperature (100 K) until their T_g were investigated through molecular dynamics simulation. Then mechanisms of microstructure parameter were investigated in depth. The results show that with the increase of temperature, the ever-reduced cohesive energy density (E_coh) and ever-increasing free volume fraction (V_f) result in the decreasing of elastic modulus. Molecular simulation reveales that E_coh and radial distribution function (F_radial) of epoxy matrix are significantly increased as the addition of SWCNTs. Compared to the neat epoxy matrix, the inhibitory effect of SWCNT on the ascent of the V_f of the matrix at high temperatures was also more pronounced with increasing temperature. Elastic modulus in experiments verifies simulation results, which proves that molecular simulation was reliability to predict the macroscopic properties of polymer composites.

Key words: carbon nanotubes, epoxy resin, elastic modulus, molecular simulation, structure-performance relationship

CLC Number:

TB332

ZHANG Wen-qing, LI Hao, SUI Gang. MICROSTRUCTURE MECHANISM OF CARBON NANOTUBES TO IMPROVE ELASTIC MODULUS OF EPOXY RESIN:A MOLECULAR DYNAMICS SIMULATION AND EXPERIMENTAL VERIFICATION[J]. Fiber Reinforced Plastics/Composites, 2018, 0(11): 15-20.

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