2026-06-03T02:51:26Zhttps://riubu.ubu.es/oai/request

oai:riubu.ubu.es:10259/117632026-06-02T00:05:40Zcom_10259_4323com_10259_5086com_10259_2604com_10259_6168col_10259_4330col_10259_6169

Ozkilinc, Ozge Bol Arreba, Alfredo Soler, Miguel Angel Fogolari, Federico Aparicio Martínez, Santiago 2026-06-01T07:09:59Z 2026-06-01T07:09:59Z 2025-09 0888-5885 https://hdl.handle.net/10259/11763 10.1021/acs.iecr.5c00116 1520-5045 Deep eutectic solvents (DESs) are emerging green alternatives to traditional solvents, yet their behavior under high pressure (HP) remains underexplored. This study examines two thymol-based eutectic mixtures─thymol:1,8-cineole (1:1) and thymol:camphor (1:1)─using a combined experimental and molecular dynamics approach. Pressure–volume–temperature (PVT) measurements were conducted across 0.1–60 MPa and 293.15–343.15 K. The two systems displayed expected density trends but exhibited markedly different internal pressure responses: a maximum for the camphor system and a shallow minimum for the cineole mixture. Molecular dynamics simulations revealed more frequent hydrogen bonding and greater structural organization in the camphor system, highlighting how molecular structure affects interactions. Changes in hydrogen bonding and internal pressure remained within 25% over the entire pressure range. These results provide molecular-level insight into pressure effects on DESs, guiding their future application in chemical processing and materials science under nonambient conditions This work was funded by Agencia Estatal de Investigación (Spain, Project NADES for PFAS, ref.: PID2022-142405OB-I00) and Junta de Castilla y León (Spain, Project NADESforNature, ref.: BU047P23). We also acknowledge SCAYLE (Supercomputación Castilla y León, Spain) for providing supercomputing facilities. M.S. and O.O. are supported by the Italian Ministry of the University and the Research via the research program PON 2014-2020 AZIONE IV.6 GREEN, project numbers 2021RTDA46_02B2_DMIF and DOT215B2RJ, respectively. The statements made herein are solely the responsibility of the authors application/pdf eng American Chemical Society Industrial & Engineering Chemistry Research. 2025, V. 64, n. 36, p. 17958-17974 https://doi.org/10.1021/acs.iecr.5c00116 Atribución 4.0 Internacional http://creativecommons.org/licenses/by/4.0/ info:eu-repo/semantics/openAccess Química Chemistry Thymol-Based Natural Deep Eutectic Solvents under Pressure: A Novel Platform for Green Solvents info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Industrial & Engineering Chemistry Research 64 36 17958 17974