Cloud-Based, High-Throughput, End-To-End Computational Screening of Solid Sorbent Materials for Carbon Capture

We demonstrate cloud-based, high-throughput, end-to-end computational screening of solid sorbent materials for carbon capture. This approach combines a molecular screening workflow to simulate adsorption isotherms with quantitative dynamic process modelling to calculate process-based figures of merits. As a reference, we compare three distinctly different porous materials, i.e. Mg-MOF-74, HKUST-1, and ZIF-8 with regards to their capture performance of CO2 from dry flue gas. The calculated figures-of-merit produce the following performance rank order: Mg-MOF-74 > HKUST-1 > ZIF-8. This outcome is in-line with the expected capture performance of these materials based on their experimental CO2 affinity.

Keywords: nanoporous materials, carbon capture, molecular adsorption simulations, process-level optimisation, computational screening workflows, cloud computing

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Neumann Barros Ferreira, Rodrigo and O Conchuir, Breanndan and Elengikal, Tonia and Luan, Binquan and Ohta, Ricardo Luis and Lopes Oliveira, Felipe and Mhadeshwar, Ashish and Kalyanaraman, Jayashree and Sundaram, Anantha and Falkowski, Joseph and Rodrigues Szlachta, Jonathan and Joshi, Yogesh and Steiner, Mathias, Cloud-Based, High-Throughput, End-To-End Computational Screening of Solid Sorbent Materials for Carbon Capture (November 11, 2022). Proceedings of the 16th Greenhouse Gas Control Technologies Conference (GHGT-16) 23-24 Oct 2022, Available at SSRN: https://ssrn.com/abstract=4275135 or http://dx.doi.org/10.2139/ssrn.4275135