Work

Effect of anion on the interaction of carvacrol with imidazolium-based amino acid ionic liquids: Molecular dynamics simulations

Year: 2025

Type: article

Abstract: Amino acid ionic liquids (AAILs) are applied for extracting and purifying Carvacrol (CAR) due to their biodegradability. This study investigates the solubility of CAR in AAILs using molecular dynamics simulation. 1-methyl-3-propyl-imidazolium ([PMIM]+) cation and amino acid anions including alaninate, cysteinate, glycinate, and serinate were applied. The diffusion coefficient values demonstrate that the lowest diffusion coefficient of CAR is observed in [PMIM][ALA] indicating greater involvement of CAR. By examining the root-mean-square-deviation and the movement path of carvacrol during the simulation time, it was found that the lowest fluctuation and displacement of CAR occur in this solvent. The anion…CAR interaction is stronger than the cation…CAR interaction, with the oxygen atom of the carboxyl group of the anion and the hydrogen atom of the hydroxyl group of CAR establishing the strongest interaction. The probability of the presence of anion around CAR is the greatest in [PMIM][ALA] at a distance of approximately 1.6 Å.

Source: Colloids and Surfaces A Physicochemical and Engineering Aspects

DOI: 10.1016/j.colsurfa.2025.136522

Authors: Zahra Rezapour, Mohammad Razmkhah, Mohammad Taghi Hamed Mosavian, Fatemeh Moosavi

Institution: Ferdowsi University of Mashhad

Language: English

Topic: Ionic liquids properties and applications

Subfield: Catalysis

Field: Chemical Engineering

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $3,200

Funder: Ferdowsi University of Mashhad