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A robust framework for generating adsorption isotherms to screen materials for carbon capture

Elias Moubarak1*, Seyed Mohamad Moosavi1,2, Charithea Charalambous3, Susana Garcia3, Berend Smit1*

1 Laboratory of Molecular Simulation, Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), Rue de l'Industrie 17, CH-1951 Sion, Valais, Switzerland

2 Department of Mathematics and Computer Science, Freie Universität Berlin, Arnimallee 6, 14195 Berlin, Germany

3 The Research Centre for Carbon Solutions (RCCS), School of Engineering and Physical Sciences, Heriot-Watt University, EH14 4AS Edinburgh, United Kingdom

* Corresponding authors emails:,
DOI10.24435/materialscloud:5e-n4 [version v2]

Publication date: Apr 25, 2023

How to cite this record

Elias Moubarak, Seyed Mohamad Moosavi, Charithea Charalambous, Susana Garcia, Berend Smit, A robust framework for generating adsorption isotherms to screen materials for carbon capture, Materials Cloud Archive 2023.68 (2023), doi: 10.24435/materialscloud:5e-n4.


In this paper, we present a workflow that is designed to work without manual intervention to efficiently predict, by using molecular simulations, the thermodynamic data that is needed to design a carbon capture process. We developed a procedure that does not rely on fitting of the adsorption isotherms. From molecular simulations, we can obtain accurate data for both, the pure component isotherms as well as the mixture isotherms. This allowed us to make a detailed comparison of the different methods to predict the mixture isotherms. All approaches rely on an accurate description of the pure component isotherms and a model to predict the mixture isotherms. As we are interested in low CO₂ concentrations, it is essential that these models correctly predict the low pressure limit, i.e., give a correct description of the Henry regime. Among the equations that describe this limit correctly, the dual-site Langmuir (DSL) model is often used for the pure components and the extended DSL (EDSL) for the mixtures. An alternative approach, which avoids describing the pure component isotherms with a model, is to numerically integrate the pure component isotherms in the context of IAST. In this work we compare these two methods. In addition, we show that the way these data are fitted for DSL can significantly impact the ranking of materials, in particular for capture processes with low concentration of CO₂ in the feed stream.

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External references

Journal reference
E. Moubarak, S. M. Moosavi, C. Charalambous, S. Garcia, B. Smit, submitted (2022).


Metal-Organic Frameworks (MOFs) Ideal Adsorbed Solution Theory (IAST) Dual Site Langmuir (DSL) Temperature Swing Adsorption (TSA)