Polymerization molecular dynamics simulations. I. Cross-linked atomistic models for poly(methacrylate) networks

A methodology to build cross-linked atomistic structures for poly(methacrylates) is presented. The methodology is based on a polymerization molecular dynamics (MD) scheme in which monomers are allowed to react with each other during an MD simulation. The criteria for forming chemical bonds is based on distances between prespecified reactive centres on the monomers and growing polymer chains. The simulated rate of monomer diffusion is increased through the use of scaled charges and approximations in non-bond energy calculations. Local energetic stresses caused by bond formation are relaxed through the use of an explicit velocity rescaling molecular dynamics algorithm. An example network consisting of a typical dental resin is constructed and presented.