|
Abstract
|
In this work, intermolecular interactions among the species of fatty acids-based DESs with different
hydrogen bond acceptors (HBA) in the adjacent water have been investigated using molecular
dynamics (MD) simulation. The results of this work provide deep insights into understanding the water
stability of the DESs based on thymol and the eutectic mixtures of choline chloride and fatty acids at
a temperature of 353.15 K and atmospheric pressure. Stability, hydrogen bond occupancy analysis,
and the distribution of the HBA and HBD around each other were attributed to the alkyl chain length
of FAs and the type of HBA. Assessed structural properties include the combined distribution functions
(CDFs), the radial distribution functions (RDFs), the angular distribution functions (ADFs), and the
Hydrogen bonding network between species and Spatial distribution functions (SDF). The reported
results show the remarkable role of the strength of the hydrogen bond between THY molecules and
fatty acids on the stability of DES in water. The transport properties of molecules in water–eutectic
mixtures were analyzed by using the mean square displacement (MSD) of the centers of mass of the
species, self-diffusion coefficients, vector reorientation dynamics (VRD) of bonds and the velocity
autocorrelation function (VACF) for the center of the mass of species.
|