A data-science approach to predict the heat capacity of nanoporous materials
SM Moosavi and BA Novotny and D Ongari and E Moubarak and M Asgari and O Kadioglu and C Charalambous and A Ortega-Guerrero and AH Farmahini and L Sarkisov and S Garcia and F Noe and B Smit, NATURE MATERIALS, 21, 1419-+ (2022).
The heat capacity of a material is a fundamental property 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, that is, 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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