JOURNAL: A data-science approach to predict the heat capacity of nanoporous materials



Summary


Authors:

Seyed Mohamad Moosavi
Balázs Álmos Novotny
Daniele Ongari
Elias Moubarak
Mehrdad Asgari
Özge Kadioglu
Charithea Charalambous
Andres Ortega-Guerrero
Amir H. Farmahini
Lev Sarkisov
Susana Garcia
Frank Noé
Berend Smit

A data-science approach to predict the heat capacity of nanoporous materials

Nature Materials

October 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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PODCAST: Equinor – destination zero: realising a low-carbon future



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Authors:

Equinor

Equinor Podcast

Destination Zero: Realising a Low-Carbon Future

Where next? The road to 2050

In this final episode of the series, James looks back on what we’ve heard over the previous five episodes and assesses the potential to move forward towards net zero. We hear directly from the Government’s advisory body, the UK’s Climate Change Committee (CCC), about what the UK needs to do to deliver on its ambitious climate goals. James also hosts a roundtable discussion with those involved in developing the policy, regulatory environment and transition business models to make net zero by 2050 a reality.

James Murray is joined by Chris Stark from CCC, Mercedes Maroto-Valer from Industrial Decarbonisation Research Innovation Centre, Will Lochhead from the Department for Business, Energy & Industrial Strategy and Will Joyce from UKRI.