Computer-Aided Synthesis of Polymers and Blends with Target Properties

Synthesis of polymers with desired properties is a challenging task which often involves considerable time and resources. Traditionally, polymer synthesis procedures have involved a trial and error approach where different candidate molecules were tested in the laboratory. This procedure is very expensive, is time-consuming, and is not guaranteed to culminate in the selection of the desired molecule. In this paper, a systematic method for the synthesis of polymer molecules with a desired set of properties is described. The problem of synthesizing the desired molecule is formulated as a mixed integer nonlinear program. The program has the potential of designing addition and condensation polymers that may be aliphatic or aromatic. The design procedure is also extended to the synthesis of polymer blends. The use of a global optimization technique to solve synthesis problems of reasonable dimensionality is discussed. Case studies are solved to illustrate the efficacy of the synthesis procedure.