Barcodes for nanoporous materials
- Laboratory of Molecular Simulation, EPFL, Switzerland
- DataShape Group, Inria Saclay, France
- UPHESS, EPFL, Switzerland
DOI10.24435/materialscloud:2017.0001/v1 (version v1, submitted on 14 March 2017)
How to cite this entry
Yongjin Lee, Senja D. Barthel, Paweł Dłotko, S. Mohamad Moosavi, Kathryn Hess, Berend Smit, Barcodes for nanoporous materials, Materials Cloud Archive (2017), doi: 10.24435/materialscloud:2017.0001/v1.
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.
Materials Cloud sections using this data
No Explore or Discover sections associated with this archive entry.
|839.2 MiB||Barcodes for metal organic frameworks and zeolitic imidazolate frameworks|
|121.7 MiB||Barcodes for zeolites|
14 March 2017 [This version]