On the solvation properties of menthol‐thymol mixtures. A Molecular Dynamics Investigation DOI Creative Commons
Alain Chaumont,

Tetiana Dorosh,

Thomas Mangin

et al.

ChemPhysChem, Journal Year: 2024, Volume and Issue: unknown

Published: Sept. 27, 2024

Abstract Using classical molecular dynamics, we have investigated the solvation of catechol, resorcinol, hydroquinone and 1,4‐benzoquinone at infinite dilution, in a series menthol ‐ thymol mixtures which molar fraction (x THY ) has been increased by steps 0.1, from 0 ( pure to 1 ). The evolution shell around solutes reveals that when x is increased, average number hydrogen bonds (HB) where solute acts as HB acceptor (HBA) solvent donor (HBD) increases, while amount HB, HBD HBA, decreases. Overall, total HBs between different benzenediols decreases with an increase , for benzoquinone increases. This points fact “acidic” or molecules are better solvated high proportion, “basic” HBA molecules, rich mixtures. results reported herein follow same trends experimentally Kamlet‐Taft parameters present insights on how composition these “deep eutectic” maybe tweaked order optimize their properties.

Language: Английский

Optimization of oxidative extractive desulfurization process using high performance natural amino acid-based deep eutectic solvent as extractant: Experimental versus computational study DOI

Theaveraj Ravi,

Asiah Nusaibah Masri, Hasrinah Hasbullah

et al.

Journal of Molecular Liquids, Journal Year: 2025, Volume and Issue: unknown, P. 127453 - 127453

Published: March 1, 2025

Language: Английский

Citations

1
Ultrasound-assisted natural deep eutectic solvent extraction of anthocyanin from Vitis davidii Foex. pomace: Optimization, identification, antioxidant activity and stability DOI Creative Commons

Shushu Zhang,

Lin Shu-hua,

Juhua Zhang

et al.

Heliyon, Journal Year: 2024, Volume and Issue: 10(12), P. e33066 - e33066

Published: June 1, 2024

An efficient and environmentally friendly extraction method utilizing an ultrasonic-assisted natural deep eutectic solvent (UAE-NADES) was developed for the of anthocyanins from

Language: Английский

Citations

8
Impact of Plant Protein Extraction and Conjugation with Polyphenols on Physicochemical, Structural, and Rheological Properties of Plant-Based Food Emulsions and Gels DOI
Shima Saffarionpour

Food Biophysics, Journal Year: 2025, Volume and Issue: 20(1)

Published: Jan. 2, 2025

Language: Английский

Citations

0
On the solvation properties of menthol‐thymol mixtures. A Molecular Dynamics Investigation DOI Creative Commons
Alain Chaumont,

Tetiana Dorosh,

Thomas Mangin

et al.

ChemPhysChem, Journal Year: 2024, Volume and Issue: unknown

Published: Sept. 27, 2024

Abstract Using classical molecular dynamics, we have investigated the solvation of catechol, resorcinol, hydroquinone and 1,4‐benzoquinone at infinite dilution, in a series menthol ‐ thymol mixtures which molar fraction (x THY ) has been increased by steps 0.1, from 0 ( pure to 1 ). The evolution shell around solutes reveals that when x is increased, average number hydrogen bonds (HB) where solute acts as HB acceptor (HBA) solvent donor (HBD) increases, while amount HB, HBD HBA, decreases. Overall, total HBs between different benzenediols decreases with an increase , for benzoquinone increases. This points fact “acidic” or molecules are better solvated high proportion, “basic” HBA molecules, rich mixtures. results reported herein follow same trends experimentally Kamlet‐Taft parameters present insights on how composition these “deep eutectic” maybe tweaked order optimize their properties.

Language: Английский

Citations

0