Hierarchical multiscale modeling on polymer nanocomposites considering hyperelastic behavior

Abstract

In this study, a hierarchical multiscale modeling approach to characterize the hyperelastic behavior of polymer nanocomposites is proposed. Molecular dynamics simulation and a continuum nonlinear two-scale homogenization method are merged into the proposed multiscale modeling. The characterization of the condensed interphase zone between silica nanoparticle and polymer matrix are conducted. Nonlinear mechanical behavior of polymer nanocomposites was identified by molecular dynamics simulation. Uniaxial tensile simulations are employed through NPT ensemble simulation. Stress-strain relationship of Nylon6 is fitted by generalized Mooney-Rivlin model in this study. The hyperelastic behavior of effective interphase is quantified by iterative inverse algorithm based on the nonlinear two-scale homogenization method.