High-throughput topological screening of nanoporous materials
Hot Topics: Shape and Structure of Materials October 01, 2018 - October 05, 2018
Location: MSRI: Simons Auditorium
Topological data analysis
92E10 - Molecular structure (graph-theoretic methods, methods of differential topology, etc.)
55-04 - Explicit machine computation and programs (not the theory of computation or programming)
Thanks to the Materials Genome Initiative, there is now a database of millions of different classes of nanoporous materials, in particular zeolites. In this talk I will describe a computational approach to tackle high-throughput screening of this database to find the the best nano-porous materials for a given application, using a topological data analysis-based descriptor (TD) recognizing pore shapes. For methane storage and carbon capture applications, our method enables us to predict performance properties of zeolites. When some top-performing zeolites are known, TD can be used to efficiently detect other high-performing materials with high probability. We expect that this approach could easily be extended to other applications by simply adjusting one parameter: the size of the target gas molecule
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