Nanoscopic characterization of type II porous liquid and its use for CO₂ absorption from molecular simulation

The properties of cage (3(3):13(3)) macrocycle in perchloropropene (PCP) as model for type II porous liquids were studied using molecular simulation tools. Likewise, the behaviour of CO2 in these porous liquid phases were studied to analyse the nanoscopic mechanism for carbon capture purposes. Quantum chemistry calculations using Density Functional Theory were carried out to characterize the intermolecular forces between cage, solvent and CO2 molecules. Molecular dynamics simulations of liquid phases at different cage concentration provides information on the structuring, aggregation, solvation and dynamic properties of these porous liquids. The reported results led to a full characterization of the features controlling type II porous liquids properties as well as the behaviour of carbon dioxide in them, thus providing the required information for the proper design of porous liquids and their use for carbon capturing operations. The nanoscopic structure of the studied fluids showed that it is possible to solubilize suitable amounts of the cages in the solvents to develop a network of pores in the liquid to capture CO2 in an efficient way. (C) 2021 Elsevier B.V. All rights reserved.