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Abstract
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Application of deep eutectic solvents based on fatty acids in
different fields of biological and therapeutic sciences, such as
novel hydrophobic Volatile organic compounds (VOC) absorb-
ents, etc. However, industries need knowledge and precise
investigation of the structural and dynamic properties of these
solvents. In this work, the effect of water on the dynamical and
structural properties of the binary mixtures of choline chloride
+ two types of Fatty acids; Lauric (LUA), and Myristic (MRA)
acids have been investigated at T = 343 K, 443 K, 543 K. An
additional NPT production run of 30 ns was considered for the
binary mixtures. In order to understand the effective interac- tions in the formation of the eutectic mixture based on fatty
acid and choline chloride, the combined distribution functions
(CDFs) involving the radial distribution functions (RDFs) and the
angular distribution functions (ADFs), the hydrogen-bonding
network, and spatial distribution functions (SDFs), interaction
energies between species were calculated for the binary
mixtures. Also, the dynamical properties of DESs have been
evaluated by calculating the mean-square displacement (MSD),
the velocity autocorrelation function (VACF) of the centers of
mass of the molecules, and the self-diffusion coefficient.
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