Comprehensive study of L-menthol and octanoic acid as a hydrophobic eutectic solvent

Lovrinčević, Bernarda (avtor), Požar, Martina (avtor), Cerc Korošec, Romana (avtor), Švegelj, Klara (avtor), Ogrin, Peter (avtor), Bešter-Rogač, Marija (avtor), Urbič, Tomaž (avtor)

Hydrophobic eutectic solvents (HES) based on natural compounds represent promising green alternatives to conventional solvents. In this work, we investigate the physicochemical, structural, and dynamical properties of an ES formed by L-menthol and octanoic acid using a combined experimental and molecular dynamics simulation approach. Five compositions with molar ratios from 1:3 to 3:1 were studied with molecular dynamics simulation in the temperature range 15°C−35°C. Experimental measurements of density and viscosity in the temperature range from 5°C−35°C were complemented with results obtained from MD simulations employing the OPLS force field. Structural analyses based on radial distribution functions and Kirkwood-Buff integrals reveals that the dominant interactions in the mixture are hydrogen bonds between L-menthol and octanoic acid molecules. Dynamic properties, including self-diffusion coefficients and hydrogen-bond lifetimes, indicate that intermolecular hydrogen bonds between the two components are stronger and longer-lived than bonds between identical species. These findings provide molecular-level insight into the structure and transport properties of menthol-based ESs relevant for green solvent applications.

• Jezik: Angleški jezik
• Ključne besede: deep eutectic solvent, L-menthol, octanoic acid, molecular dynamics, structure, dynamics
• Vrsta gradiva: Članek v reviji
• Tipologija: 1.01 - Izvirni znanstveni članek
• Organizacija: FKKT - Fakulteta za kemijo in kemijsko tehnologijo
• Status publikacije: Objavljeno
• Različica publikacije: Objavljena publikacija
• Leto izida: 2027
• Št. strani: 11 str.
• Številčenje: Vol. 613, art. 113463
• PID: 20.500.12556/RUL-189824
• UDK: 544.361.4:544.722.132
• ISSN pri članku: 0301-0104
• DOI: 10.1016/j.chemphys.2026.113463
• COBISS.SI-ID: 301185283
• Datum objave v RUL: 16.10.2026

Gradivo je del revije

• Naslov: Chemical physics
• Skrajšan naslov: Chem. phys.
• Založnik: North-Holland Pub. Co.
• ISSN: 0301-0104
• COBISS.SI-ID: 25209600

Licence

• Licenca: CC BY 4.0, Creative Commons Priznanje avtorstva 4.0 Mednarodna
• Povezava: http://creativecommons.org/licenses/by/4.0/deed.sl
• Opis: To je standardna licenca Creative Commons, ki daje uporabnikom največ možnosti za nadaljnjo uporabo dela, pri čemer morajo navesti avtorja.

Sekundarni jezik

• Jezik: Slovenski jezik
• Ključne besede: evtektična topila, L-mentol, oktanojska kislina, molekularna dinamika, struktura, dinamika

Projekti

• Financer: ARIS - Javna agencija za znanstvenoraziskovalno in inovacijsko dejavnost Republike Slovenije
• Številka projekta: BI-HR/25-27-007-2025
• Naslov: Analiza globoko evtektičnih topil kot inovativnih in okolju prijaznih topil v industrijski uporabi