Marinič & Likozar (2023): Direct air capture multiscale modelling: From capture material optimization to process simulations

Dana Marinič, Blaž Likozar IN: Journal of Cleaner Production 408, 137185, https://doi.org/10.1016/j.jclepro.2023.137185

The review provides an extensive evaluation of recent advances in multiscale modelling of DAC research. It introduces the theoretical physical descriptions of DAC, presents atom scale structuring, and brings together the state of the art of this, until now, poorly-researched analysis topic. Reviewed (CO₂ mass) transfer works span from the ab initio density functional theory (DFT) calculation relationships to mesoscale Monte Carlo, molecular dynamics simulations and micro-kinetics, adsorption/desorption, and lastly, most commonly-investigated specific macroscale concept. The modelled DAC processes properties reported in the literature have been compared, which allowed us to identify the most effective sorbents.

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