COMPUTER-AIDED-DESIGN OF HIGH-PERFORMANCE POLYMERS

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 desire d properties. An optimization-based approach is developed to synthesiz e the polymer from a set of chemical groups. The synthesis task is for mulated as a mixed-integer nonlinear program which seeks to generate c andidate polymers that realize the desired properties along with the c onstraints on structural feasibility and end-use considerations. Group -contribution methods are employed to correlate the performance criter ia with the chemical structure of the monomer molecules. New structura l feasibility constraints are introduced to ensure the soundness of th e designed polymer. An illustrative example is given to demonstrate th e applicability of the proposed procedure.