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Keywords
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DESs, MD, Spatial distribution function, Mean-Square Displacement, Caprylic
acid, Menthol
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Abstract
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The widespread use of toxic and volatile organic solvents has led to a new challenge in the
industry. In this regard, the design of green and biodegradable solvents such as deep eutectic
solvents (DESs) has attracted a lot of attention. Molecular-level description of the
interactions between HBA and HBA can provide a valuable perspective for the design of
these green solvents. In order to, COSMO-RS was used for screening potential DESs
qualitatively. Then, we herein performed molecular dynamics (MD) simulations on DES
based on Caprylic acid (CAP) and menthol (MEN) which is very widely used in the process
of separating pollutants and biomolecules from the water environment and it was observed
that the hydroxyl group of menthol plays a key role in the formation of deep eutectic solvents
based on MEN and CAP.
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