Multiscale modeling to characterize the thermomechanical properties of polymer nanocomposites for varying crosslink ratio

초록

In this study, the effect of varying crosslink ratios on the thermal and mechanical properties of thermoset epoxy-based nanocomposites are determined with the aid of molecular dynamics (MD) simulations and scale bridging method. For establishing molecular models, the spherical silica nanofillers having different radii are embedded into the EPON 862-TETA epoxy matrix. Elastic modulus and thermal expansion coefficient are calculated from the equilibrated molecular structures. The thermo-mechanical responses are characterized in terms of crosslink ratio and filler size. The interphase properties are further investigated using a micromechanics-based continuum model.

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