Generation of glass structures for molecular simulations of polymers containing large monomer units: application to polystyrene

A method for generating glass structures of polymers containing large monomer units for use in moleculer simulations is described. This method is an etension of the technique proposed by Rigby and Roe for short-chain alkanes and involves a «polymerization» of randomly placed monomers in the simulation box. An optimum polymerization sequence is found by the technique of simulated annealing, and a well relaxed glass structure is generated from this sequence by a combination of moleculer mechanics and molecular dynamics simulations. The technique has been used to prepare 10 glass structure of polystyrene, for which average structural properties have been calculated