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

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