Title : ( Effect of anion on the interaction of carvacrol with imidazolium-based amino acid ionic liquids: Molecular dynamics simulations )
Authors: Zahra Rezapour , Mohammad Razmkhah , Mohammad Taghi Hamed Mosavian , Fatemeh Moosavi ,
Full TextAbstract
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 CAR during the simulation time, it was found that the lowest fluctuation and displacement of CAR occur in this green 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.
Keywords
, Carvacrol Combine distribution function Spatial distribution function Imidazolium, based amino acid ionic liquid Molecular dynamic simulation
@article{paperid:1102093,
author = {Rezapour, Zahra and Razmkhah, Mohammad and Hamed Mosavian, Mohammad Taghi and Moosavi, Fatemeh},
title = {Effect of anion on the interaction of carvacrol with imidazolium-based amino acid ionic liquids: Molecular dynamics simulations},
journal = {Colloids and Surfaces A: Physicochemical and Engineering Aspects},
year = {2025},
volume = {713},
number = {1},
month = {May},
issn = {0927-7757},
pages = {136522--136522},
numpages = {0},
keywords = {Carvacrol
Combine distribution function
Spatial distribution function
Imidazolium-based amino acid ionic liquid
Molecular dynamic simulation},
}
%0 Journal Article
%T Effect of anion on the interaction of carvacrol with imidazolium-based amino acid ionic liquids: Molecular dynamics simulations
%A Rezapour, Zahra
%A Razmkhah, Mohammad
%A Hamed Mosavian, Mohammad Taghi
%A Moosavi, Fatemeh
%J Colloids and Surfaces A: Physicochemical and Engineering Aspects
%@ 0927-7757
%D 2025
