Hospital-Benito et al. (2023): Direct air capture based on ionic liquids: From molecular design to process assessment
D. Hospital-Benito, C. Moya, M. Gazzani, J. Palomar IN: Chemical Engineering Journal 468, 143630, https://doi.org/10.1016/j.cej.2023.143630
This work addresses the use of ionic liquids for direct air capture connecting their material design by molecular simulation to process modelling. First, 26 different ionic liquids were designed through quantum chemical calculations and their isotherms were computed to identify those with a positive cyclic working capacity at conditions relevant for direct air capture. Then, the most promising ionic liquids were assessed via process simulations in Aspen Plus.