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

被引：0

作者：

Rezapour, Zahra ^{[1
]}

Razmkhah, Mohammad ^{[1
]}

Mosavian, Mohammad Taghi Hamed ^{[1
]}

Moosavi, Fatemeh ^{[2
]}

机构：

[1] Ferdowsi Univ Mashhad, Fac Engn, Dept Chem Engn, Mashhad, Iran

[2] Ferdowsi Univ Mashhad, Fac Sci, Dept Chem, Mashhad, Iran

来源：

COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS | 2025年 / 713卷

关键词：

Carvacrol; Combine distribution function; Spatial distribution function; Imidazolium-based amino acid ionic liquid; Molecular dynamic simulation; ANTIOXIDANT ACTIVITY; PHYSICAL-PROPERTIES; BIOACTIVE COMPOUNDS; EXTRACTION; WATER; SEPARATION; THYMOL; MICROEXTRACTION; OPTIMIZATION; DISSOLUTION;

D O I：

10.1016/j.colsurfa.2025.136522

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Amino acid ionic liquids (AAILs) are applied for extracting and purifying carvacrol (CAR) due rto their biodegradability. This study investigates the solubility of CAR in AAILs using molecular rdynamics simulation. 1methyl-3-propyl-imidazolium ([PMIM]+) cation and amino acid anions rincluding alaninate, cysteinate, glycinate, and serinate were applied. The diffusion coefficient rvalues demonstrate that the lowest diffusion coefficient of CAR is observed in [PMIM][ALA] rindicating greater involvement of CAR. By examining the root-meansquare-deviation and the rmovement path of CAR during the simulation time, it was found that the lowest fluctuation rand displacement of CAR occur in this green solvent. The anion-CAR interaction is stronger than the rcation-CAR interaction, with the oxygen atom of the carboxyl group of the anion and the rhydrogen atom of the hydroxyl group of CAR establishing the strongest interaction. The rprobability of the presence of anion around CAR is the greatest in [PMIM][ALA] at a distance rof approximately 1.6 & Aring;.r

引用

页数：14

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