Macroscopic Properties of Hypercrosslinked Polystyrene Networks: An Atomistic and Coarse‐Grained Molecular Dynamics Simulation

Summary The influence of the cross‐linking agent concentration on the macroscopic properties of hypercrosslinked polystyrene networks was studied by means of computer experiment. The computer experiment includes the consecutive stages molecular dynamics atomistic simulation of a polystyrene solution, the mapping of atomistic structure onto coarse‐grained model, the crosslink formation, the reverse mapping, the determination of properties of samples (elastic modulus and specific surface). The measurements of elastic modulus and specific surface were performed in frameworks of coarse‐grained and atomistic presentation. It was shown that for both models the elastic modulus increases while the specific surface decreases with increase of the number of crosslinks. Both models give very close values for specific surface whereas the elastic moduli determined from atomistic simulations could be an order of magnitude greater than the values calculated using the coarse‐grained representation of the same sample. The calculated values of the elastic modulus and specific surface are in reasonable quantitative correspondence with experimental data.