2026-10-30T22:46:16Zhttps://riubu.ubu.es/oai/request

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

Gutiérrez Vega, Alberto 271 600 0000-0003-2000-7413 Moslehi, Hoda 5a86e869-9bbd-4254-ba94-97dfc5ac874b 500 Aparicio Martínez, Santiago 30 600 0000-0001-9996-2426 Hosseini, Sayed Mostafa 51b6f70c-4831-4f18-bdf2-1befb696a824 500 2026-09-02T08:29:55Z 2026-09-02T08:29:55Z 2026-06 2212-9820 https://hdl.handle.net/10259/11992 10.1016/J.JCOU.2026.103456 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. application/pdf eng Elsevier 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 Deep eutectic solvents Equation of state Molecular dynamics simulation CO₂ solubility High-pressure thermophysical properties Disolventes Química física Solvents Chemistry, Physical and theoretical Bridging molecular interactions and macroscopic thermodynamics in deep eutectic solvents for CO₂ capture info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion THUMBNAIL Gutierrez-jco2u_2026.pdf.jpg Gutierrez-jco2u_2026.pdf.jpg IM Thumbnail image/jpeg 4944 https://riubu.ubu.es/bitstream/10259/11992/4/Gutierrez-jco2u_2026.pdf.jpg 3638ff2a7da55bc961eebee3f934575e MD5 4 LICENSE license.txt license.txt text/plain; charset=utf-8 998 https://riubu.ubu.es/bitstream/10259/11992/3/license.txt aa90105e1c90a1b4fe810649aa967b7d MD5 3 CC-LICENSE license_rdf license_rdf application/rdf+xml; charset=utf-8 908 https://riubu.ubu.es/bitstream/10259/11992/2/license_rdf 0175ea4a2d4caec4bbcc37e300941108 MD5 2 ORIGINAL Gutierrez-jco2u_2026.pdf Gutierrez-jco2u_2026.pdf application/pdf 25677176 https://riubu.ubu.es/bitstream/10259/11992/1/Gutierrez-jco2u_2026.pdf dd7c7b5bf6f9b2aacf7a953b9309468c MD5 1 10259/11992 oai:riubu.ubu.es:10259/11992 2026-09-03 14:16:49.15 Repositorio Institucional de la Universidad de Burgos bubrep@ubu.es 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