Langevin dynamics simulation of chain crosslinking into polymer networks

摘要

A Langevin dynamics simulation method is presented to create polymer networks. The properties of the network are found to depend on the interactions between segments of the precursor chains, the FJCs, and the excluded volume chains modelled by the repulsive WCA potential. The mean square displacements of the crosslinkers in both networks show scaling behaviors with chain length. The shear modulus depends on the preparation method and is in fair agreement with theory. The method allows the study of supramolecular materials and the effects of crosslinking in combination with, e.g., changes in thermodynamic stability of the reacting mixture or the presence of nanoparticles.