环氧树脂
材料科学
纳米复合材料
复合材料
分子动力学
动态力学分析
热机械分析
热膨胀
聚合物
化学
计算化学
作者
Xiaoxing Zhang,Hao Wen,Yunjian Wu
出处
期刊:Polymers
[Multidisciplinary Digital Publishing Institute]
日期:2017-09-08
卷期号:9 (9): 430-430
被引量:59
摘要
Silica–epoxy nanocomposite models were established to investigate the influence of silane coupling agent on the structure and thermomechanical properties of the nanocomposites through molecular dynamics simulation. Results revealed that incorporating silica nanoparticles into a polymer matrix could improve thermomechanical properties of the composites and increase their glass transition temperature and thermal conductivity. Their thermomechanical properties were further enhanced through silane coupling agent modification on the surface of fillers. Compared with that of pure epoxy, the glass transition temperatures of the silica–epoxy composites with grafting ratios of 5% and 10% increased by 17 and 28 K, respectively. The thermal conductivities of the two models at room temperature respectively increased by 60.0% and 67.1%. At higher temperature 450 K, thermal conductivity of the nanocomposite model with a high grafting ratio of 10% demonstrated a considerable increase of approximately 50% over the pure epoxy resin (EP) model. The elastic and shear modulus of the nanocomposite models decreased at temperatures below their glass transition temperatures. These observations were further addressed in the interpretation from three aspects: segmental mobility capability, radial distribution function, and free volume fraction. Our computational results are largely consistent with existing experimental data, and our simulation model got fully validated.
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