| 000 | 02447 am a22003493u 4500 | ||
|---|---|---|---|
| 042 | _adc | ||
| 100 | 1 | 0 |
_aMoosavi, Seyed Mohamad _eauthor _91659 |
| 700 | 1 | 0 |
_aNovotny, Balázs Álmos _eauthor _91660 |
| 700 | 1 | 0 |
_aOngari, Daniele _eauthor _91661 |
| 700 | 1 | 0 |
_aMoubarak, Elias _eauthor _91662 |
| 700 | 1 | 0 |
_aAsgari, Mehrdad _eauthor _91663 |
| 700 | 1 | 0 |
_aKadioglu, Özge _eauthor _91664 |
| 700 | 1 | 0 |
_aCharalambous, Charithea _eauthor _91665 |
| 700 | 1 | 0 |
_aOrtega-Guerrero, Andres _eauthor _91666 |
| 700 | 1 | 0 |
_aFarmahini, Amir H. _eauthor _91667 |
| 700 | 1 | 0 |
_aSarkisov, Lev _eauthor _91668 |
| 700 | 1 | 0 |
_aGarcia, Susana _eauthor _91669 |
| 700 | 1 | 0 |
_aNoé, Frank _eauthor _91670 |
| 700 | 1 | 0 |
_aSmit, Berend _eauthor _91671 |
| 245 | 0 | 0 | _aA Data-Science Approach to Predict the Heat Capacity of Nanoporous Materials |
| 260 | _c2022-12. | ||
| 500 | _a/pmc/articles/PMC7613869/ | ||
| 500 | _a/pubmed/36229651 | ||
| 520 | _aThe 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 | _a | ||
| 540 | _ahttps://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 | _aen | ||
| 690 | _aArticle | ||
| 655 | 7 |
_aText _2local |
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| 786 | 0 | _nNat Mater | |
| 856 | 4 | 1 |
_uhttp://dx.doi.org/10.1038/s41563-022-01374-3 _zConnect to this object online. |
| 999 |
_c822 _d822 |
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