|
Abstract
|
The binary mixtures of choline chloride and a series of fatty
acids such as Caprylic acid (C8), Capric acid (C10), Lauric acid
(C12), Myristic acid (14), and Palmitic acid (C16) have been
prepared. The structural and dynamical properties of the
eutectic mixture with the constant molar ratio of Ch+Cl : FAs=
1:1 was evaluated at 353 K. To analyze the intermolecular
interactions in the binary mixtures, the 100 ns MD simulation
was implemented using the NPT ensemble. The structure and
properties of the binary mixtures were investigated to understand
their molecular interactions. The results confirmed that
the interaction between chloride ions and fatty acids has
played an important role in interrupting the main interaction
between the acids in the pure state. However, Interactions
between chloride anion and the hydroxyl group of cations are
more weakened in the presence of FAs with a shorter chain
length. It is well known that there is a similar relationship
between the intermolecular interactions and dynamics properties
in distinctive structures of DES. Therefore, the other theme
of this study is exploring the possible effect of intermolecular
interactions on the self-diffusion coefficients of species and
determining the fatty acids that have stronger interactions with
choline chloride salt to form the eutectic solvents. The diffusion
coefficient of species was calculated by Einstein’s equations.
The results of dynamics properties showed the strong Hydrogen
bonding network of the binary mixture of Caprylic acid
and Choline chloride strongly affects molecular migrations.
|