Multiscale modeling of carbon nanotube-reinforced polymer with coarse-grain molecular dynamics informed morphology

This article presents a molecular dynamics (MD)-aided multiscale modeling framework that accounts for the nanoscale deformation kinetics and morphological irregularities in polymer with randomly-dispersed carbon nanotubes (CNTs). First, novel coarse-grain MD approach is developed to generate large-size simulation domains comprising realistic aspect ratio CNTs crosslinked network of bulk thermoset polymer. The can simulate CNT dispersion state cluster formation resulting from molecular-level interactions during curing process, several orders magnitude faster than traditional all-atom approaches. Next, are approximated as equivalent solid fibers at continuum level, their morphology geometrically reconstructed using information obtained simulations. embedded within host finite element domain homogenization. modeled recently damage model bond breakage Standardized test specimens also fabricated characterized support calibration hypotheses. predictions effective properties correlated well in-house literature results different weight fractions. revealed critical mechanisms attributed improved mechanical increasing ratios.