Selective absorption of fluorinated gases by natural deep eutectic solvents: PC ‐ SAFT modeling and mechanistic insights

Abstract This study systematically investigated the selective absorption of fluorinated gases (F‐gases) using natural deep eutectic solvents (NADES) from thermodynamics and molecular perspectives. The two NADESs were selected from 289 potential candidates by integrating viscosity and thermal stability data of NADESs as well as Henry's constants of the F‐gases and their separation selectivity over other gases by COSMO‐RS predictions. The perturbed‐chain statistical associating fluid theory (PC‐SAFT) was extended to predict the thermodynamic properties (i.e., Henry's constant and F‐gas solubility) and the viscosity of F‐gas absorption in NADES by combing with entropy scaling theory. The experimental measurements of F‐gas solubility in NADESs were found to be in accordance with PC‐SAFT, whereas COSMO‐RS offers qualitative insights. The molecular mechanism of F‐gas selective absorption in NADESs was unraveled through quantum chemistry (QC) calculations and molecular dynamics (MD) simulations. The findings of this study offer theoretical guidance for designing NADESs for efficient F‐gas absorption.