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A Data-Science Approach to Predict the Heat Capacity of Nanoporous Materials (Record no. 822)

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Personal name Moosavi, Seyed Mohamad
Relator term author
9 (RLIN) 1659
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Title A Data-Science Approach to Predict the Heat Capacity of Nanoporous Materials
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Date of publication, distribution, etc. 2022-12.
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General note /pmc/articles/PMC7613869/
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General note /pubmed/36229651
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Summary, etc. The heat capacity of a material is a fundamental property that is of great practical importance. For example, in a carbon capture process, the heat required to regenerate a solid sorbent is directly related to the heat capacity of the material. However, for most materials suitable for carbon capture applications the heat capacity is not known, and thus the standard procedure is to assume the same value for all materials. In this work, we developed a machine-learning approach, trained on density functional theory simulations, to accurately predict the heat capacity of these materials, i.e., zeolites, metal-organic frameworks, and covalent-organic frameworks. The accuracy of our prediction is confirmed with experimental data. Finally, for a temperature swing adsorption process that captures carbon from the flue gas of a coal-fired power plant, we show that for some materials the heat requirement is reduced by as much as a factor of two using the correct heat capacity.
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Terms governing use and reproduction
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Terms governing use and reproduction https://www.springernature.com/gp/open-research/policies/accepted-manuscript-termsUsers may view, print, copy, and download text and data-mine the content in such documents, for the purposes of academic research, subject always to the full Conditions of use: https://www.springernature.com/gp/open-research/policies/accepted-manuscript-terms
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Language note en
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Topical term or geographic name as entry element Article
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Personal name Novotny, Balázs Álmos
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9 (RLIN) 1660
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Personal name Ongari, Daniele
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9 (RLIN) 1661
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Personal name Moubarak, Elias
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9 (RLIN) 1662
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Personal name Asgari, Mehrdad
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9 (RLIN) 1663
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Personal name Kadioglu, Özge
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9 (RLIN) 1664
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Personal name Charalambous, Charithea
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9 (RLIN) 1665
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Personal name Ortega-Guerrero, Andres
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9 (RLIN) 1666
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Personal name Farmahini, Amir H.
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9 (RLIN) 1667
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Personal name Sarkisov, Lev
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9 (RLIN) 1668
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Personal name Garcia, Susana
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9 (RLIN) 1669
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Personal name Noé, Frank
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9 (RLIN) 1670
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Personal name Smit, Berend
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9 (RLIN) 1671
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Note Nat Mater
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Uniform Resource Identifier <a href="http://dx.doi.org/10.1038/s41563-022-01374-3">http://dx.doi.org/10.1038/s41563-022-01374-3</a>
Public note Connect to this object online.

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