CAREER: Geometric Modeling for Computer Aided Nano Design

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The research objective of this Faculty Early Career Development (CAREER) award is to develop multi-scale geometric modeling and simulation methods to support computer aided nano design (CAND). Periodic surface models will be developed to provide engineers with a broad range of available shapes for design, to establish a bridge between length scales and to provide tools for reverse engineering of molecular and macromolecular structures. Methods of parametric construction and reconstruction of geometric models ranging from atomic, molecular, to mesoscopic scales will be developed A physics-based geometry-guided phase transition simulation mechanism will be developed to predict material structure and property changes and to study material functionality and stability. A suite of modular CAND toolkits for 3D visualization, model construction and reconstruction, and phase transition simulation will be created and tested.If successful, the results of this research will be important elements of computational infrastructure that enables rational design of nano materials and devices. It will assist, for example, chemists for material design, engineers for multiscale device design, and biologists for drug design. With new CAND tools, engineers and scientists will better understand material properties, analyze structures and behaviors, and systematically create nano products by design. With this advancement, clean and safe new materials are expected to emerge at a much faster pace and in an affordable way to affect people's daily lives, such as the proposed demonstrative applications in energy and semiconductor areas. The results will be distributed and transferred through various communication channels in the continuously expanding CAND community. The planned education and outreach programs will use the developed geometry concepts as incentive to attract K-12 students into the fields of science, engineering, and mathematics. Undergraduate and graduate students involved in the research and coursework will be trained as next-generation engineers in the forthcoming nano manufacturing era.