Interactions of Epoxy-Based Polymers with Carbon Nanotubes Studied by Molecular Modeling

In this study initially molecular models of of epoxy-based cross linked polymers are built and investigated by molecular dynamics simulation. Properties like density, solubility parameters and elastic moduli are computed and compared against experimental results and also an idealized linear epoxy system. Then a mixed system of single walled carbon nanotubes and the polymer matrix is investigated, analyzing the impact of the CNT filler on the properties of the system. Finally the results from the atomistic simulations are used to parameterize a mesoscale Dissipative Particle Dynamics simulation (DPD) to investigate the impact of cross linking and chemical detail on the distribution of the carbon nanotubes in the polymer matrix.