Computer synthesis of hypercrosslinked polystyrene: All-atom simulations

摘要

For the first time a special force field ReaxFF is used to describe the synthesis of polymer networks and for all-atom simulations of intermolecular cross linking in polystyrene. The density, specific surface, and coefficient of thermal expansion for sample networks with different degrees of cross-linking are calculated in the all-atom model. The results are in agreement with experimental data. Published by AIP Publishing.