Computer-Aided Design of High Performance Polymers

Abstract

The purpose of this work is to develop a systematic procedure for the design of polymer molecules so as to satisfy a set of specified desired proper ties. An optimization-based approach is developed to synthesize the polymer from a set of chemical groups. The synthesis task is formulated as a mixed- integer nonlinear program which seeks to generate candidate polymers that realize the desired properties along with the constraints on structural feasibil ity and end-use considerations. Group-contribution methods are employed to correlate the performance criteria with the chemical structure of the monomer molecules. New structural feasibility constraints are introduced to ensure the soundness of the designed polymer. An illustrative example is given to demon strate the applicability of the proposed procedure.