Supercomputer Aided Analysis of Polymer Nano-composites by X-ray Scattering Analysis and Large-scale Coarse-grained MD Simulations

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  • HAGITA Katsumi
    Department of Applied Phsyics, National Defense Academy of JAPAN

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We demonstrated supercomputer-aided analysis of polymer nanocomposites, which are polymer networks filled with nanoparticles, by X-ray scattering analysis and coarse-grained molecular dynamics (cgMD) simulations. We performed large-scale cgMD simulations with about 10M particles and 10M bonds for three different morphologies of 512 nanoparticles in order to show that the behaviors of stress-strain relations largely depend on the morphologies of the nanoparticles. In addition, we presented a reverse Monte Carlo modelling method for ultra-small-angle X-ray scattering (USAXS) data of nanoparticles. For reported USAXS experimental data for the nanoparticles in “modified” or “non-modified” polymers at BL19B2 of SPring-8, we estimated 3d configurations of 4M nanoparticles. We found that a difference in degrees of nanoparticle aggregations can be seen.

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