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Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent–Organic Frameworks

[Image: see text] We present a workflow that traces the path from the bulk structure of a crystalline material to assessing its performance in carbon capture from coal’s postcombustion flue gases. This workflow is applied to a database of 324 covalent–organic frameworks (COFs) reported in the litera...

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Autores principales: Ongari, Daniele, Yakutovich, Aliaksandr V., Talirz, Leopold, Smit, Berend
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6822289/
https://www.ncbi.nlm.nih.gov/pubmed/31681834
http://dx.doi.org/10.1021/acscentsci.9b00619
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author Ongari, Daniele
Yakutovich, Aliaksandr V.
Talirz, Leopold
Smit, Berend
author_facet Ongari, Daniele
Yakutovich, Aliaksandr V.
Talirz, Leopold
Smit, Berend
author_sort Ongari, Daniele
collection PubMed
description [Image: see text] We present a workflow that traces the path from the bulk structure of a crystalline material to assessing its performance in carbon capture from coal’s postcombustion flue gases. This workflow is applied to a database of 324 covalent–organic frameworks (COFs) reported in the literature, to characterize their CO(2) adsorption properties using the following steps: (1) optimization of the crystal structure (atomic positions and unit cell) using density functional theory, (2) fitting atomic point charges based on the electron density, (3) characterizing the pore geometry of the structures before and after optimization, (4) computing carbon dioxide and nitrogen isotherms using grand canonical Monte Carlo simulations with an empirical interaction potential, and finally, (5) assessing the CO(2) parasitic energy via process modeling. The full workflow has been encoded in the Automated Interactive Infrastructure and Database for Computational Science (AiiDA). Both the workflow and the automatically generated provenance graph of our calculations are made available on the Materials Cloud, allowing peers to inspect every input parameter and result along the workflow, download structures and files at intermediate stages, and start their research right from where this work has left off. In particular, our set of CURATED (Clean, Uniform, and Refined with Automatic Tracking from Experimental Database) COFs, having optimized geometry and high-quality DFT-derived point charges, are available for further investigations of gas adsorption properties. We plan to update the database as new COFs are being reported.
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spelling pubmed-68222892019-11-01 Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent–Organic Frameworks Ongari, Daniele Yakutovich, Aliaksandr V. Talirz, Leopold Smit, Berend ACS Cent Sci [Image: see text] We present a workflow that traces the path from the bulk structure of a crystalline material to assessing its performance in carbon capture from coal’s postcombustion flue gases. This workflow is applied to a database of 324 covalent–organic frameworks (COFs) reported in the literature, to characterize their CO(2) adsorption properties using the following steps: (1) optimization of the crystal structure (atomic positions and unit cell) using density functional theory, (2) fitting atomic point charges based on the electron density, (3) characterizing the pore geometry of the structures before and after optimization, (4) computing carbon dioxide and nitrogen isotherms using grand canonical Monte Carlo simulations with an empirical interaction potential, and finally, (5) assessing the CO(2) parasitic energy via process modeling. The full workflow has been encoded in the Automated Interactive Infrastructure and Database for Computational Science (AiiDA). Both the workflow and the automatically generated provenance graph of our calculations are made available on the Materials Cloud, allowing peers to inspect every input parameter and result along the workflow, download structures and files at intermediate stages, and start their research right from where this work has left off. In particular, our set of CURATED (Clean, Uniform, and Refined with Automatic Tracking from Experimental Database) COFs, having optimized geometry and high-quality DFT-derived point charges, are available for further investigations of gas adsorption properties. We plan to update the database as new COFs are being reported. American Chemical Society 2019-09-26 2019-10-23 /pmc/articles/PMC6822289/ /pubmed/31681834 http://dx.doi.org/10.1021/acscentsci.9b00619 Text en Copyright © 2019 American Chemical Society This is an open access article published under an ACS AuthorChoice License (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html) , which permits copying and redistribution of the article or any adaptations for non-commercial purposes.
spellingShingle Ongari, Daniele
Yakutovich, Aliaksandr V.
Talirz, Leopold
Smit, Berend
Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent–Organic Frameworks
title Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent–Organic Frameworks
title_full Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent–Organic Frameworks
title_fullStr Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent–Organic Frameworks
title_full_unstemmed Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent–Organic Frameworks
title_short Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent–Organic Frameworks
title_sort building a consistent and reproducible database for adsorption evaluation in covalent–organic frameworks
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6822289/
https://www.ncbi.nlm.nih.gov/pubmed/31681834
http://dx.doi.org/10.1021/acscentsci.9b00619
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