2026-10-30T23:46:18Zhttps://riubu.ubu.es/oai/request

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

Bridging molecular interactions and macroscopic thermodynamics in deep eutectic solvents for CO₂ capture Gutiérrez Vega, Alberto Moslehi, Hoda Aparicio Martínez, Santiago Hosseini, Sayed Mostafa Deep eutectic solvents Equation of state Molecular dynamics simulation CO₂ solubility High-pressure thermophysical properties Disolventes Química física Solvents Chemistry, Physical and theoretical 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. This research was funded by the Iran National Science Foundation (INSF, project No. 4038707); the European Union under the Horizon 2020 program (project WORLD: H2020-MSCA-RISE-2019-WORLD-GA-873005); the European Union - HORIZON (Project: Convert2Green, Ref. HORIZON-CL4–2022-RESILIENCE-01-Convert2green-GA 101092347); and the Agencia Estatal de Investigación (Project NADESforPFAS: PID2022–142405OB-I00). Author Alberto Gutiérrez received grant BG22/00089 funded by the Spanish Ministerio de Universidades. We also acknowledge SCAYLE (Supercomputación Castilla y León, Spain) for providing the supercomputing facilities. The statements made herein are solely the responsibility of the authors. The authors declare no competing interests. 2026-09-02T08:29:55Z 2026-09-02T08:29:55Z 2026-06 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion 2212-9820 https://hdl.handle.net/10259/11992 10.1016/J.JCOU.2026.103456 eng Journal of CO2 Utilization. 2026, V. 108, art. 103456 https://doi.org/10.1016/j.jcou.2026.103456 Atribución 4.0 Internacional http://creativecommons.org/licenses/by/4.0/ info:eu-repo/semantics/openAccess application/pdf Elsevier