2026-10-30T22:11:06Zhttps://riubu.ubu.es/oai/request

oai:riubu.ubu.es:10259/119922026-09-03T12:16:49Zcom_10259_4323com_10259_5086com_10259_2604col_10259_4330

00925njm 22002777a 4500 dc Gutiérrez Vega, Alberto author Moslehi, Hoda author Aparicio Martínez, Santiago author Hosseini, Sayed Mostafa author 2026-06 Deep eutectic solvents (DESs) offer a sustainable route to low-energy CO₂ capture owing to their tunable structure, low volatility, and recyclability. However, establishing clear relationships between molecular structure, thermophysical behaviour, and gas solubility remains essential for the rational design of next-generation DES-based capture systems. In this work, we integrate semi-empirical modeling with molecular dynamics (MD) simulations to describe the thermophysical properties and CO₂ solubility of three prototypical DESs—Reline, Glyceline, and Ethaline. A perturbed hard-sphere equation of state (PHS EoS) was applied to predict density, compressibility, and viscosity up to 100 MPa, while a revised μ–μ framework was used to correlate CO₂ solubilities over the temperature range 303–343 K. The PHS EoS provided accurate predictions of thermophysical properties, and the revised μ–μ model reproduced CO₂ solubilities with deviations below 10%. MD simulations revealed stable hydrogen-bond networks that promote CO₂ retention through a combination of physical and chemical interactions. Overall, this integrated and data-efficient approach bridges molecular-scale structure and macroscopic thermodynamics, providing a rational pathway for designing environmentally benign solvents for carbon capture and green separation processes. 2212-9820 https://hdl.handle.net/10259/11992 10.1016/J.JCOU.2026.103456 Deep eutectic solvents Equation of state Molecular dynamics simulation CO₂ solubility High-pressure thermophysical properties Bridging molecular interactions and macroscopic thermodynamics in deep eutectic solvents for CO₂ capture