Towards Multiscale Modeling and Optimization in Design of Polymer Blend Nanocomposites

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Market competitiveness in the chemical process industry is directly related to product differentiation. As a result, significant research efforts have been devoted to the development of specialty chemicals, including polymer blends and polymer nanocomposites. Despite great efforts, the design of these materials still remains a major scientific challenge. Unlike commodity polymers, which are characterized by their chemical structure, polymer blends and polymer nanocomposites have specific end-use properties that are ultimately connected to their microstructure. Current product development strategies, typically, based on trial-and-error experimentation or past experience are not adequate to fulfill the need for rapid introduction of new, superior materials. It is of great importance to develop new predictive computational schemes to evaluate polymer and nanoparticle candidates for the design of nanocomposites for an application of interest. These computational methods should allow fast and accurate determination of key physical and mechanical properties for a large scope of nanoparticles and polymer materials as well as their interactions. Thereafter, experiments can be done on a limited number of promising candidate materials. This proposal investigates a novel strategy to identify optimal designs of polymer blend nanocomposites through a combination of theoretical and experimental research. The following intertwined research thrusts are addressed: (i) prediction of polymer and nanoparticle physical and mechanical properties based on their molecular structure; (ii) novel experimental methods to enable visualization of nanoparticles' spatial distribution in polymer blends under shear to aid model development as well as validation of the suggested designs; and (iii) novel optimization framework in simultaneous materials design and process design through modeling at multiple scales. The proposed approach has the potential to significantly advance and transform the approaches for discovery of new polymer nanocomposites by addressing the desired properties and process performance in parallel. Commercial applications include development of conductive polymer blends with applications in energy systems and membranes for water and wastewater treatment.