Constructing Cross-Linked Polymer Networks Using Monte Carlo Simulated Annealing Technique for Atomistic Molecular Simulations

A method for constructing atomistic models of cross-linked polymer networks using Monte Carlo simulated annealing polymerization is described in detail. The simulated annealing method is appealing because it is computationally efficient and, therefore, allows the construction of larger cross-linked networks at higher conversion than is feasible with other methods. We demonstrate the application of this method to cross-linked networks of polydicyclopentadiene with varying cross-link density. The instructions are not specific to this chemistry and can easily be used to construct atomistic models of cross-linked networks with any type of chemistry. The ability to quickly and easily build computational models of cross-linked polymer networks with varying chemistry will aid in the rational design of improved materials.