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


This technology is a design tool that models atomic interactions to predict molecular structure and physical properties that has applications in material engineering. 

Problem Addressed

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.


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