Computer aided polymer design using multi-scale modelling

Abstract

The ability to predict the key physical and chemical properties of polymeric materials from their repeat-unit structure and chain-length architecture prior to synthesis is of great value for the design of polymerbased chemical products, with new functionalities and improved performance. Computer aided molecular design (CAMD) methods can expedite the design process by establishing input-output relations between the type and number of functional groups in a polymer repeat unit and the desired macroscopic properties. A multi-scale model-based approach that combines a CAMD technique based on group contributionplus models for predicting polymer repeat unit properties with atomistic simulations for providing first-principles arrangements of the repeat units and for predictions of physical properties of the chosen candidate polymer structures, has been developed and tested for design of polymers with desired properties. A case study is used to highlight the main features of this multi-scale model-based approach for the design of a polymer-based product.