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Meeting 2017 TMS Annual Meeting & Exhibition
Symposium Computational Materials Discovery and Optimization – From Bulk to Materials Interfaces and 2D Materials
Presentation Title A Tree Search Approach to Designing Kinematically Active Molecular Materials
Author(s) Charles Manion, Ryan Arlitt, Laura de Sousa Oliveira, Matthew I. Campbell, P Alex Greaney
On-Site Speaker (Planned) P Alex Greaney
Abstract Scope Molecular systems such as metal-organic–frameworks and other coordination polymers that respond to external stimuli could enable a whole new class of materials with remarkable properties, such as, materials with externally tunable stiffness, variable porosity, or tunable catalytic properties. Here we present a new approach for discovering candidate molecules for MOFs with tailored mechanical and kinematic properties. In combination with our approach for designing molecules we present a path based scheme for fingerprinting the structure in a way that enables us to compare structural similarity of molecules, identify kinematically active components, and from them learn new structure property relations. We will show how this approach can be used to design pressure switching MOFs, that is, MOFs that exhibit a reversible structural collapse whenever a stress threshold is exceeded. We will also demonstrate how this approach might be expanded to design MOFs with photoisomerizing moieties to realize photoactuating behavior.
Proceedings Inclusion? Definite: None Selected


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