Parametric studies in multiscale modeling of high-performance polymers

A computational parametric study has been performed to establish the effect of Representative Volume Element (RVE) size, force field type, and simulation temperature on the predicted mechanical properties of polyimide and polycarbonate materials modeled atomisticially. The results of the simulations indicate no clear effect of RVE size and force field type on the predicted mechanical response of the polyimide and polycarbonate polymer systems. A multiscale modeling technique was utilized to determine the equivalentcontinuum Young\u27s moduli, density, and stress-strain behavior for the set of mentioned modeling parameters. Parametric studies also indicate no clear effect of the simulation temperature on the predicted material densities of LaRC-CP2 when the AMBER force field is used. However, the MM3 force field predicts a steady decrease in the density of LaRC-CP2 as the temperature increases up to and beyond the glass transition temperature. These force fields vary slightly in form and with the associated parameters