Carbon dioxide solubility in choline chloride-based deep eutectic solvents under diverse conditions

Abstract

Context: Global warming is a severe problem experiencing the climate crisis due to rising CO₂ emissions. Deep eutectic solvents (DESs) have recently attracted a lot of attention as potential absorbents to mitigate carbon dioxide CO₂ emissions because of their large CO₂ capacities and stability under diverse conditions. Designing a potent DES requires knowledge of molecular-level understanding including structure, dynamics, and interfacial properties in DESs. In this study, we investigate the CO₂ sorption and diffusion in different DESs at different temperatures and pressure using molecular dynamics (MD) simulations. Our results demonstrate that CO₂ molecules preferentially concentrate at the CO₂-DES interface, and the diffusion of CO₂ in bulk DESs increases with increasing pressure and temperature. The solubility of CO₂ in the three DESs increases as ChCL-ethylene glycol < ChCL-urea < ChCL-glycerol at high pressure (58.6 bar).

Methods: The initial configuration for MD simulations included DES and CO₂ and produced the solvation box using PACKMOL software. The geometries are optimized in the Gaussian 09 software at the theoretical level of B3LYP/6-311 + G*. The partial atomic charges were fitted to an electrostatic surface potential using the CHELPG method. MD simulations were carried out by using the NAMD version 2.13 software. VMD software was used to take the snapshots. TRAVIS software is used to determine spatial distribution functions.

Keywords: CO2 capture; Choline chloride; Deep eutectic solvents; Molecular dynamics; Solubility.