ArticleScientific reports2022
Structural and dynamic properties of eutectic mixtures based on menthol and fatty acids derived from coconut oil: a MD simulation study.
Article in Scientific reports, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed, 24 citations in OpenAlex.
- Unravelling the selective transport of CoRSC advances · 2026Article
- Thermal Behavior, Density and Viscosity of Terpene-Based Hydrophobic Eutectic Solvent Systems with Alcohols and Carboxylic Acids: Comparison with Tetrabutylphosphonium Bromide (TBPBr)-Based Systems.Molecules (Basel, Switzerland) · 2026Article
- Exploring Deep Eutectic Solvents as Pharmaceutical Excipients: Enhancing the Solubility of Ibuprofen and Mefenamic Acid.Pharmaceuticals (Basel, Switzerland) · 2024Article
- A comparative study of deep eutectic solvents based on fatty acids and the effect of water on their intermolecular interactions.Scientific reports · 2024Article
- Investigation the effect of water addition on intermolecular interactions of fatty acids-based deep eutectic solvents by molecular dynamics simulations.Scientific reports · 2023Article
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Authors and funding
4 authors at 2 institutions in 2 countries.
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Abstract
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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