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The Glass Transition And Thermoelastic Behavior Of Epoxy-based Nanocomposites: A Molecular Dynamics Study

J. Choi, Suyoung Yu, Seunghwa Yang, M. Cho
Published 2011 · Materials Science

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Abstract In this study, the glass transition and thermoelastic properties of cross-linked epoxy-based nanocomposites and their filler-size dependency are investigated through molecular dynamics simulations. In order to verify the size effect of nanoparticles, five different unit cells with different-sized silicon carbide (SiC) nanoparticles are considered under the same volume fraction. By considering a wide range of temperatures in isobaric ensemble simulations, the glass transition temperature is obtained from the specific volume–temperature relationship from the cooling-down simulation. In addition, the coefficient of thermal expansion (CTE) and the elastic stiffness of the nanocomposites at each temperature are predicted and compared with one another. As a result, the glass transition and thermoelastic properties of pure epoxy are found to be improved by embedding the SiC nanoparticles. Especially regarding the CTE and elastic moduli of nanocomposites, the particle-size dependency is clearly observed below and above the glass transition temperature.
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