RT info:eu-repo/semantics/article
T1 Thymol-Based Natural Deep Eutectic Solvents under Pressure: A Novel Platform for Green Solvents
A1 Ozkilinc, Ozge
A1 Bol Arreba, Alfredo
A1 Soler, Miguel Angel
A1 Fogolari, Federico
A1 Aparicio Martínez, Santiago
K1 Química
K1 Chemistry
AB 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
PB American Chemical Society
SN 0888-5885
YR 2025
FD 2025-09
LK https://hdl.handle.net/10259/11763
UL https://hdl.handle.net/10259/11763
LA eng
NO 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
DS Repositorio Institucional de la Universidad de Burgos
RD 03-jun-2026