Computer simulation of network formation processes,structure and mechanical properties of polymer networks

The possibilities offered by computer simulation for the investigation of polymer networks are discussed. Instantaneous crosslinking can be simulated by fixing the conformation of a set of linear macromolecules. Equilibrium crosslinking requires a complete rearrangement of the conformation after formation of each crosslink. The conformations of the lattice models of polymer networks with certain topologies can be constructed using a Monte Carlo procedure for obtaining the equilibrium configurations of the junction points, and the methods of generating conformations of polymer chains with fixed end-to-end distances. The deformational properties of polymer networks, taking into account the finite length of chains, can be investigated by the use of a model of interacting junction points, quasi-particles. The way of investigating the entanglement effects and the interchain interactions are proposed. Polymer chain mobility may be simulated by the molecular dynamics of the ‘pearl necklace’ model. Destruction processes in polymer networks can be simulated by a Monte Carlo method if the breakage of a strand connecting two junction points is regarded as an elementary event.