Prediction of the Properties of Polymers from Their Structures

Abstract

The ability to predict the key physical and chemical properties of polymers from their molecular structures prior to synthesis is of great value in the design of polymers. The performance criteria that must be satisfied for the technological applications of polymers have become increasingly more stringent with the recent rapid advances in many areas of technology. At the same time, the applications of most of the familiar polymers with relatively simple repeat unit structures have reached their limits. The chemical structures of polymers suitable for advanced applications have therefore increased in complexity. Consequently, the development of predictive computational schemes to evaluate candidates for specific applications has gained urgency.