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.
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.
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