Computer-Aided Polymer Design: Integrating Group Contribution and Molecular Dynamics

Polymers are widely used to manufacture many chemical products. Often, polymers are designed by trial-and-error, which is expensive and time-consuming. In this work, a new optimization-based computer-aided polymer design (CAPD) framework with a tailored algorithm is proposed to facilitate the design of polymers with desired properties. Considering the inaccuracy of traditional group contribution methods in polymer property prediction, Molecular Dynamics (MD) is properly integrated into the optimization framework to enhance the reliability, instead of simply validating results. The product needs and target properties of polymers are first identified. Then, the design problem is formulated as a mixed-integer nonlinear programming (MINLP) optimization problem. The objective function is formulated using an analytic hierarchy process model to synthetically consider multiple properties as a linear function. Design variables consist of the design of polymer repeat unit and the number of repeat units (i.e., polym...