A Data-Science Approach to Predict the Heat Capacity of Nanoporous Materials (Record no. 1851)
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042 ## - AUTHENTICATION CODE | |
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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. |
500 ## - GENERAL NOTE | |
General note | /pmc/articles/PMC7613869/ |
500 ## - GENERAL NOTE | |
General note | /pubmed/36229651 |
520 ## - SUMMARY, ETC. | |
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. |
540 ## - TERMS GOVERNING USE AND REPRODUCTION NOTE | |
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 |
546 ## - LANGUAGE NOTE | |
Language note | en |
690 ## - LOCAL SUBJECT ADDED ENTRY--TOPICAL TERM (OCLC, RLIN) | |
Topical term or geographic name as entry element | Article |
655 7# - INDEX TERM--GENRE/FORM | |
Genre/form data or focus term | Text |
Source of term | local |
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 |
Relator term | author |
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 |
700 10 - ADDED ENTRY--PERSONAL NAME | |
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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