In general, most porous materials are so complex that structural information cannot be easily observed with 3D visualization tools. To address this problem, we have developed a special abstract 2D representation to depict all important topological features and geometrical parameters. Our approach involves reducing these structures based on symmetry and perceived building blocks to a compressed, graph representation that allows for quick structure analysis, classification, and comparison. © 2010 American Chemical Society.
Title
Chemical Hieroglyphs: Abstract Depiction of Complex Void Space Topology of Nanoporous Materials
Published in
Journal of Chemical Information and Modeling
Volume
50
Issue
4
Pages
461-469
Date
2010
ISSN
1549-9596
Note
Theisen, Kevin Smit, Berend Haranczyk, Maciej
U.S. Department of Energy [DE-ACO2-05CH11231]; DOE Office of Basic Energy Sciences ; Office of Advanced Scientific Computing Research [CSNEW918]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001015]
We would like to thank Prof. Vladislav Blatov and Prof. Davide Proserpio for provision of the zeolite structures contained in IZA database in a format suitable for the TOPOS package as well as their invaluable help regarding its use. M.H. is a 2008 Seaborg Fellow at Lawrence Berkeley National Laboratory. This research was supported in part (to M.H.) by the U.S. Department of Energy under contract DE-ACO2-05CH11231. This work was also supported in part (to M.H.) jointly by DOE Office of Basic Energy Sciences and the Office of Advanced Scientific Computing Research through SciDAC project #CSNEW918 entitled "Knowledge guided screening tools for identification of porous materials for CO2 separations". K.T. and B.S. were supported as part of the Center for Gas Separations Relevant to Clean Energy Technologies, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DE-SC0001015.
Record creation date
2014-08-14
