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Abstract
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The structural and dynamical properties of the binary mixture of Menthol (MEN) and Fatty acids (FAs)
were investigated using molecular dynamics simulations. To this end, the relationship between the
structural and dynamical properties of the eutectic mixtures of MEN and FAs with different molar
percentages of FAs are studied. Structural properties of the eutectic mixtures were characterized
by calculating the combined distribution functions (CDFs), radial distribution functions (RDFs),
angular distribution functions (ADFs), hydrogen bonding networks, and spatial distribution functions
(SDF). Additionally, our Results indicated robust interactions between menthol and Caprylic acid
molecules Finally, the transport properties of the mixtures were investigated using the mean square
displacement (MSD) of the centers of mass of the species, self-diffusion coefficients and vector
reorientation dynamics (VRD) of bonds. Overall, our simulation results indicated that intermolecular
interactions have a significant effect on the dynamic properties of species.
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