Abstract：
: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. We develop a pore recognition approach to quantify similarity of pore structures and classify them using topological data analysis. This allows us to identify materials with similar pore geometries, and to screen for materials that are similar to given top-performing structures. Using methane storage as a case study, we also show that materials can be divided into topologically distinct classes requiring different optimization strategies.
journal_name
Nat Communjournal_title
Nature communicationsauthors
Lee Y,Barthel SD,Dłotko P,Moosavi SM,Hess K,Smit Bdoi
10.1038/ncomms15396subject
Has Abstractpub_date
2017-05-23 00:00:00pages
15396issn
2041-1723pii
ncomms15396journal_volume
8pub_type
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