JOM KITA KE POLITEKNIK

A Data-Science Approach to Predict the Heat Capacity of Nanoporous Materials (Record no. 2006)

MARC details
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Authentication code dc
100 10 - MAIN ENTRY--PERSONAL NAME
Personal name Moosavi, Seyed Mohamad
Relator term author
9 (RLIN) 1659
245 00 - TITLE STATEMENT
Title A Data-Science Approach to Predict the Heat Capacity of Nanoporous Materials
260 ## - PUBLICATION, DISTRIBUTION, ETC.
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
540 ## - TERMS GOVERNING USE AND REPRODUCTION NOTE
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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Genre/form data or focus term Text
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700 10 - ADDED ENTRY--PERSONAL NAME
Personal name Novotny, Balázs Álmos
Relator term author
9 (RLIN) 1660
700 10 - ADDED ENTRY--PERSONAL NAME
Personal name Ongari, Daniele
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9 (RLIN) 1661
700 10 - ADDED ENTRY--PERSONAL NAME
Personal name Moubarak, Elias
Relator term author
9 (RLIN) 1662
700 10 - ADDED ENTRY--PERSONAL NAME
Personal name Asgari, Mehrdad
Relator term author
9 (RLIN) 1663
700 10 - ADDED ENTRY--PERSONAL NAME
Personal name Kadioglu, Özge
Relator term author
9 (RLIN) 1664
700 10 - ADDED ENTRY--PERSONAL NAME
Personal name Charalambous, Charithea
Relator term author
9 (RLIN) 1665
700 10 - ADDED ENTRY--PERSONAL NAME
Personal name Ortega-Guerrero, Andres
Relator term author
9 (RLIN) 1666
700 10 - ADDED ENTRY--PERSONAL NAME
Personal name Farmahini, Amir H.
Relator term author
9 (RLIN) 1667
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Personal name Sarkisov, Lev
Relator term author
9 (RLIN) 1668
700 10 - ADDED ENTRY--PERSONAL NAME
Personal name Garcia, Susana
Relator term author
9 (RLIN) 1669
700 10 - ADDED ENTRY--PERSONAL NAME
Personal name Noé, Frank
Relator term author
9 (RLIN) 1670
700 10 - ADDED ENTRY--PERSONAL NAME
Personal name Smit, Berend
Relator term author
9 (RLIN) 1671
786 0# - DATA SOURCE ENTRY
Note Nat Mater
856 41 - ELECTRONIC LOCATION AND ACCESS
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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