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Updated: May 7, 2026
Studying Large Amplitude Oscillatory Shear Response of Soft Materials
Published on: April 25, 2019
Computational study of nanoparticle dispersion and spatial distribution in polymer matrix under oscillatory shear
Yulong Chen1, Li Liu, Qingyuan Yang
1State Key Laboratory of Chemical Resource Engineering, ‡State Key Laboratory of Organic-Inorganic Composites, §Key Laboratory of Carbon Fiber and Functional Polymers, Ministry of Education, and ∥Laboratory of Computational Chemistry, Beijing University of Chemical Technology , Beijing 100029, China.
Abstract:
In this work, nonequilibrium molecular dynamics simulations were performed to investigate the dispersion and spatial distribution of spherical nanoparticles (NPs) in polymer matrix under oscillatory shear flow. We systematically analyzed the influences of four important factors that consist of NP-polymer interfacial strength, volume fraction of NPs, shear conditions, and polymer chain length. The simulation results showed that the oscillatory shear can greatly improve the dispersion of NPs, especially for the polymer nanocomposites (PNCs) with high NP-polymer interfacial strength. Under specific shear conditions, the NPs can exhibit three different spatial distribution states with increasing the NP-polymer interfacial strength. Interestingly, at high interfacial strength, we observed that the NPs can be distributed on several layers in the polymer matrix, forming the PNCs with sandwich-like structures. Such well-ordered nanocomposites can exhibit a higher tensile strength than those with the NPs dispersed randomly. It may be expected that the information derived in present study provides a useful foundation for guiding the design and preparation of high-performance PNCs.
