High-Throughput Screening Approach for Nanoporous Materials Genome Using Topological Data Analysis: Application to Zeolites

Lee, Yongjin; Barthel, Senja D.; Dłotko, Paweł; Moosavi, Seyed Mohamad; Hess, Kathryn; Smit, Berend

doi:10.1021/acs.jctc.8b00253

Title: High-Throughput Screening Approach for Nanoporous Materials Genome Using Topological Data Analysis: Application to Zeolites

Journal Article · 08 July 2018 · Journal of Chemical Theory and Computation

DOI: https://doi.org/10.1021/acs.jctc.8b00253 · OSTI ID:1462132

^[1];

^[2]; Dłotko, Paweł ^[3];

^[2]; Hess, Kathryn ^[4];

^[5]

Institut des Sciences et Ingéniere Chimiques, Valais, Ecole Polytechnique Fédérale de Lausanne (EPFL), Rue de l’Industrie 17, CH-1951 Sion, Switzerland, School of Physical Science and Technology, ShanghaiTech University, Shanghai 201210, China
Institut des Sciences et Ingéniere Chimiques, Valais, Ecole Polytechnique Fédérale de Lausanne (EPFL), Rue de l’Industrie 17, CH-1951 Sion, Switzerland
Department of Mathematics and Swansea Academy of Advanced Computing, Swansea University, Singleton Park, Swansea SA28PP, United Kingdom
SV BMI UPHESS, Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland
Institut des Sciences et Ingéniere Chimiques, Valais, Ecole Polytechnique Fédérale de Lausanne (EPFL), Rue de l’Industrie 17, CH-1951 Sion, Switzerland, Department of Chemical and Biomolecular Engineering, University of California at Berkeley, Berkeley, California 94720, United States

Not Available

View Journal Article

Cite

Export

Save

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0001015

OSTI ID:: 1462132

Alternate ID(s):: OSTI ID: 1508600

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 8 Vol. 14; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (29)

Addressing Challenges of Identifying Geometrically Diverse Sets of Crystalline Porous Materials Martin, Richard Luis; Smit, Berend; Haranczyk, Maciej Journal of Chemical Information and Modeling, Vol. 52, Issue 2 https://doi.org/10.1021/ci200386x	journal	December 2011
Topology and data Carlsson, Gunnar Bulletin of the American Mathematical Society, Vol. 46, Issue 2 https://doi.org/10.1090/S0273-0979-09-01249-X	journal	January 2009
Optimizing nanoporous materials for gas storage Simon, Cory M.; Kim, Jihan; Lin, Li-Chiang Physical Chemistry Chemical Physics, Vol. 16, Issue 12 https://doi.org/10.1039/c3cp55039g	journal	January 2014
Persistence of force networks in compressed granular media Kramar, M.; Goullet, A.; Kondic, L. Physical Review E, Vol. 87, Issue 4 https://doi.org/10.1103/PhysRevE.87.042207	journal	April 2013
A database of new zeolite-like materials Pophale, Ramdas; Cheeseman, Phillip A.; Deem, Michael W. Physical Chemistry Chemical Physics, Vol. 13, Issue 27 https://doi.org/10.1039/c0cp02255a	journal	January 2011
Mail-Order Metal–Organic Frameworks (MOFs): Designing Isoreticular MOF-5 Analogues Comprising Commercially Available Organic Molecules Martin, Richard L.; Lin, Li-Chiang; Jariwala, Kuldeep The Journal of Physical Chemistry C, Vol. 117, Issue 23 https://doi.org/10.1021/jp401920y	journal	April 2013
In silico Design of Porous Polymer Networks: High-Throughput Screening for Methane Storage Materials Martin, Richard L.; Simon, Cory M.; Smit, Berend Journal of the American Chemical Society, Vol. 136, Issue 13 https://doi.org/10.1021/ja4123939	journal	March 2014
Computer-Aided Search for Materials to Store Natural Gas for Vehicles Simon, Cory M.; Kim, Jihan; Gomez-Gualdron, Diego A. Frontiers for Young Minds, Vol. 3 https://doi.org/10.3389/frym.2015.00011	journal	August 2015
What Are the Best Materials To Separate a Xenon/Krypton Mixture? Simon, Cory M.; Mercado, Rocio; Schnell, Sondre K. Chemistry of Materials, Vol. 27, Issue 12 https://doi.org/10.1021/acs.chemmater.5b01475	journal	June 2015
Conjugated Microporous Polymers Cooper, Andrew I. Advanced Materials, Vol. 21, Issue 12, p. 1291-1295 https://doi.org/10.1002/adma.200801971	journal	March 2009
Augmented Topological Descriptors of Pore Networks for Material Science Ushizima, Daniela; Morozov, Dmitriy; Weber, Gunther H. IEEE Transactions on Visualization and Computer Graphics, Vol. 18, Issue 12 https://doi.org/10.1109/TVCG.2012.200	journal	December 2012
In silico screening of carbon-capture materials Lin, Li-Chiang; Berger, Adam H.; Martin, Richard L. Nature Materials, Vol. 11, Issue 7 https://doi.org/10.1038/nmat3336	journal	May 2012
In Silico Design of Three-Dimensional Porous Covalent Organic Frameworks via Known Synthesis Routes and Commercially Available Species Martin, Richard L.; Simon, Cory M.; Medasani, Bharat The Journal of Physical Chemistry C, Vol. 118, Issue 41 https://doi.org/10.1021/jp507152j	journal	October 2014
Quantifying similarity of pore-geometry in nanoporous materials Lee, Yongjin; Barthel, Senja D.; Dłotko, Paweł Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms15396	journal	May 2017
Computer Aided Design of Experiments Kennard, R. W.; Stone, L. A. Technometrics, Vol. 11, Issue 1 https://doi.org/10.1080/00401706.1969.10490666	journal	February 1969
Topology based data analysis identifies a subgroup of breast cancers with a unique mutational profile and excellent survival Nicolau, M.; Levine, A. J.; Carlsson, G. Proceedings of the National Academy of Sciences, Vol. 108, Issue 17 https://doi.org/10.1073/pnas.1102826108	journal	April 2011
Large-scale screening of hypothetical metal–organic frameworks Wilmer, Christopher E.; Leaf, Michael; Lee, Chang Yeon Nature Chemistry, Vol. 4, Issue 2, p. 83-89 https://doi.org/10.1038/nchem.1192	journal	November 2011
Similarity-Driven Discovery of Zeolite Materials for Adsorption-Based Separations Martin, Richard L.; Willems, Thomas F.; Lin, Li-Chiang ChemPhysChem, Vol. 13, Issue 16 https://doi.org/10.1002/cphc.201200554	journal	August 2012
The Chemistry and Applications of Metal-Organic Frameworks Furukawa, H.; Cordova, K. E.; O'Keeffe, M. Science, Vol. 341, Issue 6149, p. 1230444-1230444 https://doi.org/10.1126/science.1230444	journal	August 2013
Computation-Ready, Experimental Metal–Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals Chung, Yongchul G.; Camp, Jeffrey; Haranczyk, Maciej Chemistry of Materials, Vol. 26, Issue 21 https://doi.org/10.1021/cm502594j	journal	October 2014
A persistence landscapes toolbox for topological statistics Bubenik, Peter; Dłotko, Paweł Journal of Symbolic Computation, Vol. 78 https://doi.org/10.1016/j.jsc.2016.03.009	journal	January 2017
Persistent homology and many-body atomic structure for medium-range order in the glass Nakamura, Takenobu; Hiraoka, Yasuaki; Hirata, Akihiko Nanotechnology, Vol. 26, Issue 30 https://doi.org/10.1088/0957-4484/26/30/304001	journal	July 2015
Intermolecular Nonbonded Contact Distances in Organic Crystal Structures: Comparison with Distances Expected from van der Waals Radii Rowland, R. Scott; Taylor, Robin The Journal of Physical Chemistry, Vol. 100, Issue 18 https://doi.org/10.1021/jp953141+	journal	January 1996
The materials genome in action: identifying the performance limits for methane storage Simon, Cory M.; Kim, Jihan; Gomez-Gualdron, Diego A. Energy & Environmental Science, Vol. 8, Issue 4 https://doi.org/10.1039/C4EE03515A	journal	January 2015
Morse Theory for Filtrations and Efficient Computation of Persistent Homology Mischaikow, Konstantin; Nanda, Vidit Discrete & Computational Geometry, Vol. 50, Issue 2 https://doi.org/10.1007/s00454-013-9529-6	journal	July 2013
In Silico Discovery of High Deliverable Capacity Metal–Organic Frameworks Bao, Yi; Martin, Richard L.; Simon, Cory M. The Journal of Physical Chemistry C, Vol. 119, Issue 1 https://doi.org/10.1021/jp5123486	journal	December 2014
Computational Discovery of New Zeolite-Like Materials Deem, Michael W.; Pophale, Ramdas; Cheeseman, Phillip A. The Journal of Physical Chemistry C, Vol. 113, Issue 51 https://doi.org/10.1021/jp906984z	journal	October 2009
Extracting insights from the shape of complex data using topology Lum, P. Y.; Singh, G.; Lehman, A. Scientific Reports, Vol. 3, Issue 1 https://doi.org/10.1038/srep01236	journal	February 2013
van der Waals Volumes and Radii Bondi, A. The Journal of Physical Chemistry, Vol. 68, Issue 3, p. 441-451 https://doi.org/10.1021/j100785a001	journal	March 1964

Similar Records

Enabling Technologies for High-Throughput Screening of Nano-Porous Materials: Collaboration with the Nanoporous Materials Genome Center

Technical Report · 2016 · OSTI ID:1235485

Schmidt, Jordan

High-throughput computational screening of nanoporous adsorbents for CO ₂ capture from natural gas

Journal Article · 2016 · Molecular Systems Design & Engineering · OSTI ID:1388050

Braun, Efrem; Zurhelle, Alexander F.; Thijssen, Wouter; +5 more

A NOVEL APPROACH TO HIGH-THROUGHPUT SCREENING: A SOLUTION FOR STRUCTURAL GENOMICS?

Journal Article · 2004 · Structure · OSTI ID:15015773

STOJANOFF, V

Title: High-Throughput Screening Approach for Nanoporous Materials Genome Using Topological Data Analysis: Application to Zeolites

Citation Formats

References (29)

Similar Records

Related Subjects