Barcodes for nanoporous materials

DOI

In most applications of nanoporous materials the pore structure is as important as the chemical composition as a determinant of performance. For example, one can alter performance in applications like carbon capture or methane storage by orders of magnitude by only modifying the pore structure. For these applications it is therefore important to identify the optimal pore geometry and use this information to find similar materials. However, the mathematical language and tools to identify materials with similar pore structures, but different composition, has been lacking. Recently, we developed a pore recognition approach to quantify similarity of pore structures using topological data analysis. Barcodes generated with using this approach allow us to identify materials with similar pore geometries, and to screen for materials that are similar to given top-performing structures. This database has barcodes for zeolites, metal organic frameworks, and zeolitic imidazolate frameworks.

Identifier
DOI http://dx.doi.org/doi:10.24435/materialscloud:2017.0001/v1
Source https://archive.materialscloud.org/2017.0001/v1
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:2017.0001/v1
Provenance
Creator Barthel, Senja D.;Smit, Berend;Lee, Yongjin;Moosavi, S. Mohamad;Dłotko, Paweł;Hess, Kathryn
Publisher Materials Cloud
Publication Year 2017
Rights Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode;info:eu-repo/semantics/openAccess
OpenAccess true
Contact Materials Cloud
Representation
Language English
Resource Type Dataset
Coverage
Discipline Materials Science And Engineering