Simulated annealing polymerization: A general algorithm for preparing atomistic model structures of amorphous polymers

The quest for new polymers with specialized properties surges onward to fill the inherent industrial demand for materials with novel applications. The combinatorial approach of experimentally synthesizing and characterizing new polymers becomes increasingly expensive and time consuming for any project requiring an appreciable library of polymer systems. However, molecular modeling can provide insights into the relationship between the structure and properties of polymeric systems, issuing guidance for further investigation. Such an approach, for example, can be used to design polyacrylate copolymer membranes for efficient separation of alcohol-water mixtures for biofuels production. Previously, molecular models of linear chains and fully cured cross-linked epoxy have been created through polymerizing a mixture of monomers in simulations. For copolymer systems of interest here, however, each type of reacting monomer pair has a different reaction probability, thus rendering usage of simple polymerization algorithms based on uniform reaction probabilities inappropriate. The long term goal of this work is to create a general algorithm that accounts for specific chemical reactivity considerations while preparing model structures of amorphous polymers.