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A Method to Design and Prepare Graphene-based Nanocomposites with Multi-Functional Applications: Using In Silico Design to Guide Experimental Fabrication

Material engineering has led to an abundance of new materials with novel properties. A major barrier to the development of new useful materials is the process of testing compositions by trial and error. These inventors describe a “materials by design” paradigm that can be applied to quickly predict how various composition changes effect the molecular and mechanical properties of a material. This bottom-up process uses atomistic design to guide experimental synthesis in a more rational way.
Patent Abstract: 
These inventors have developed a design tool to predict the molecular and mechanical properties of graphene oxide polydopamine (GO-PDA) papers. GO-PDA papers have variety of useful characteristics including increased strength and toughness over GO alone, and the unique ability of humidity-driven self-folding. The design tool uses density functional theory to create full-atomistic models of GO-PDA sheets, which can then be used to model the tension-shear behavior and dehydration-dependent shrinking ability of GO-PDA compositions. These in silico models are able to very accurately predict the molecular and mechanical properties of GO-PDA sheets. This modeling technique can be used to rapidly design novel derivatives of GO-PDA, and importantly, can be expanded to model other nanomaterials.
Rational, bottom-up design tool for nanomaterials - Full atomistic modeling that accurately models complex properties - Simulation-aided design reduces design time and experiment number
Markus Buehler
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