Topology, Geometry and Data Seminar - Kathryn Hess

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Kathryn Hess
March 20, 2019
1:50PM - 2:50PM
Location
Cockins Hall 240

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Add to Calendar 2019-03-20 13:50:00 2019-03-20 14:50:00 Topology, Geometry and Data Seminar - Kathryn Hess Title: High-throughput topological screening of nanoporous materials Speaker: Kathryn Hess (École Polytechnique Fédérale de Lausanne, Switzerland) Abstract: 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. This is joint work with Senja Barthel, Pawel Dlotko, Yongjin Lee, Seyed Mohamad Moosavi, and Berend Smit. Seminar URL: https://research.math.osu.edu/tgda/tgda-seminar.html Cockins Hall 240 Department of Mathematics math@osu.edu America/New_York public
Description

Title: High-throughput topological screening of nanoporous materials

SpeakerKathryn Hess (École Polytechnique Fédérale de Lausanne, Switzerland)

Abstract: 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.

This is joint work with Senja Barthel, Pawel Dlotko, Yongjin Lee, Seyed Mohamad Moosavi, and Berend Smit.

Seminar URLhttps://research.math.osu.edu/tgda/tgda-seminar.html

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