RT info:eu-repo/semantics/article
T1 Bridging molecular interactions and macroscopic thermodynamics in deep eutectic solvents for CO₂ capture
A1 Gutiérrez Vega, Alberto
A1 Moslehi, Hoda
A1 Aparicio Martínez, Santiago
A1 Hosseini, Sayed Mostafa
K1 Deep eutectic solvents
K1 Equation of state
K1 Molecular dynamics simulation
K1 CO₂ solubility
K1 High-pressure thermophysical properties
K1 Disolventes
K1 Solvents
K1 Química física
K1 Chemistry, Physical and theoretical
AB 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.
PB Elsevier
SN 2212-9820
YR 2026
FD 2026-06
LK https://hdl.handle.net/10259/11992
UL https://hdl.handle.net/10259/11992
LA eng
NO 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.
DS Repositorio Institucional de la Universidad de Burgos
RD 04-sep-2026