Tutorial: Molecular Dynamics Simulations of Microstructure and Transport Phenomena in Glassy Polymers

This synopsis illustrates the current possibilities and limitations of classical molecular dynamics (MD) simulations with respect to fully‐atomistic models of high‐performance glassy polymers such as polyimides. Realistic molecular models are potentially able to characterize the microstructures and transport mechanisms at the atomistic level, and thus complement experimental evidence. A hybrid pivot Monte Carlo – MD generation procedure, which...