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Abstract
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We use molecular dynamics (MD) simulations to examine the structural and dynamical properties of
deep eutectic solvents (DESs)-based boron nitride nanotube (BNNT) nanofluid. The impacts of nanotube
diameter on the physicochemical parameters of the systems under consideration are investigated. It is
found that the addition of BNNT to DES increases viscosity as a result of a decrease in the diffusion coefficient
of DES species. Similarly, increasing the diameter of the BNNT causes an increase in viscosity while
reducing the diffusion coefficient of glycerol. The assessment of interaction energy and the number of
hydrogen bonds rationalizes and explains these results. The density profile, radial distribution function,
the number of hydrogen bonds, and orientation of two species are estimated to provide a molecular
explanation of DES species behavior within and outside BNNTs. Our results reveal that the diameter of
the BNNT influences the arrangement and number of DES species inside BNNTs. Except for the (8, 8)
BNNT, where DES species are organized in a straight chain, the cylindrical structure of DES species is
inferred inside all BNNTs. Likewise, various obtained physicochemical properties for glyceline are found
in good agreement with experimental data. This new understanding of the DES-based nanofluids structure
will help to understand the properties of these green novel solvents from the viewpoint of molecular
scale in chemical processes, as well as suggest a powerful framework in solvent design applications.
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