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

共 50 条

[31] Ordering of Imidazolium-Based Ionic Liquids at the α-Quartz(001) Surface: A Molecular Dynamics Study
Sieffert, Nicolas
Wipff, Georges
JOURNAL OF PHYSICAL CHEMISTRY C, 2008, 112 (49): : 19590 - 19603
[32] Amino acid ionic liquids based on imidazolium-hydroxyl functionalized cation: New insight from molecular dynamics simulations
Fakhraee, Mostafa
JOURNAL OF MOLECULAR LIQUIDS, 2019, 279 : 51 - 62
[33] Molecular dynamics simulations of imidazolium-based ionic liquid/water mixtures: Alkyl side chain length and anion effects
Feng, Shulu
Voth, Gregory A.
FLUID PHASE EQUILIBRIA, 2010, 294 (1-2) : 148 - 156
[34] Structure, thermodynamic and transport properties of imidazolium-based bis(trifluoromethylsulfonyl)imide ionic liquids from molecular dynamics simulations
Androulaki, Eleni
Vergadou, Niki
Ramos, Javier
Economou, Ioannis G.
MOLECULAR PHYSICS, 2012, 110 (11-12) : 1139 - 1152
[35] Molecular simulations of imidazolium-based tricyanomethanide ionic liquids using an optimized classical force field
Vergadou, Niki
Androulaki, Eleni
Hill, Joerg-Ruediger
Economou, Ioannis G.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016, 18 (09) : 6850 - 6860
[36] Rotational Dynamics of Imidazolium-Based Ionic Liquids: Do the Nature of the Anion and the Length of the Alkyl Chain Influence the Dynamics?
Prabhu, Sugosh R.
Dutt, G. B.
JOURNAL OF PHYSICAL CHEMISTRY B, 2014, 118 (46): : 13244 - 13251
[37] Molecular Dynamics Simulations of the Structural and Thermodynamic Properties of Imidazolium-Based Ionic Liquid Mixtures
Mendez-Morales, T.
Carrete, J.
Cabeza, O.
Gallego, L. J.
Varela, L. M.
JOURNAL OF PHYSICAL CHEMISTRY B, 2011, 115 (38): : 11170 - 11182
[38] Effect of anion species on infinite dilution activity coefficients of epoxides in imidazolium-based ionic liquids
Shimoyama, Yusuke
Ikeda, Kenta
Iwai, Yoshio
FLUID PHASE EQUILIBRIA, 2010, 294 (1-2) : 241 - 245
[39] Synthesis of biologically stable gold nanoparticles using imidazolium-based amino acid ionic liquids
Safavi, Afsaneh
Zeinali, Sedigheh
Yazdani, Mahdieh
AMINO ACIDS, 2012, 43 (03) : 1323 - 1330
[40] Synthesis of biologically stable gold nanoparticles using imidazolium-based amino acid ionic liquids
Afsaneh Safavi
Sedigheh Zeinali
Mahdieh Yazdani
Amino Acids, 2012, 43 : 1323 - 1330

← 1 2 3 4 5 →