2026-06-03T02:52:16Zhttps://riubu.ubu.es/oai/requestoai:riubu.ubu.es:10259/117632026-06-02T00:05:40Zcom_10259_4323com_10259_5086com_10259_2604com_10259_6168col_10259_4330col_10259_6169
Ozkilinc, Ozge
85ad7879-1002-4e7f-8303-ebdc477ef7b7
Bol Arreba, Alfredo
70
600
0000-0003-4641-4826
Soler, Miguel Angel
0b32a2cd-30c2-4480-8587-f4a4e993a2c8
Fogolari, Federico
0b76a323-3b6a-40b1-bd81-e20d602d8fd7
Aparicio Martínez, Santiago
30
600
0000-0001-9996-2426
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
THUMBNAIL
Ozkilinc-IECR_2025.pdf.jpg
Ozkilinc-IECR_2025.pdf.jpg
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license.txt
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Ozkilinc-IECR_2025.pdf
Ozkilinc-IECR_2025.pdf
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https://riubu.ubu.es/bitstream/10259/11763/1/Ozkilinc-IECR_2025.pdf
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oai:riubu.ubu.es:10259/11763
2026-06-02 02:05:40.133
Repositorio Institucional de la Universidad de Burgos
bubrep@ubu.es
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