Simulation-Based Design of Polymer Nanocomposites for Structural Applications

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In conventional engineered materials, an engineering designer often selects a material from tabulated databases of products and completes an iterative process of checking the adequacy of the conceptual design for meeting performance requirements. The final engineering design is thus handicapped by the initial material selection. A material designer, on the other hand, works with a library of material compositions and processing methodologies with a goal to discover how new properties emerge from microstructure control, for example. The focus of material design is thus limited to achieving specific property enhancements without considering the end application of the material. There is a need to unify the material and engineering design processes so that new materials can be intentionally designed with the specific goal of incorporation into a useful product, and the engineering design can be freed from the upfront material-based constraints. This project will establish a concurrent design process combining top-down goal-oriented decision-making to optimize engineering system performance with bottom-up constraint-aware algorithms to efficiently search the domain of feasible material designs for polymer nanocomposites. This research project will provide innovation in design methodologies, enabling a competitive advantage to our nation's manufacturing industries as well as energy and defense technologies. This award supports fundamental research for the development of a new design paradigm termed Concurrent, Unified, State-aware Tailoring of Materials (CUSToM). The PIs will take a Bayesian approach to searching over the design domain, facilitating explicit consideration of the uncertainties in every aspect of the process. In the CUSToM framework, computer simulation (either empirical or first-principles based) is an integral part of the search process capturing the material scientist's domain knowledge. The hypothesis underlying this project is that the top-down search processes engrained in the CUSToM framework will yield products with superior performance compared to those obtained with conventional materials design. This hypothesis will be tested on the design of polymer nanocomposites with precisely determined material microstructure, composition, and processing methods for applications in wind energy; specifically high-strength, light-weight composites for next generation wind turbine blades. The broader impacts of this work will go beyond providing a new design paradigm for engineered materials to include the training of undergraduate and graduate researchers, exposure of undergraduate and graduate students to the world of entrepreneurship, and outreach to K-12 students in order to motivate them towards careers in STEM related fields.