Insights into Carvone: Fatty Acid Hydrophobic NADES for Alkane Solubilization.

The urge to adopt cleaner technologies drives the search for novel and sustainable materials such as Hydrophobic Natural Deep Eutectic Solvents (HNADESs), a new class of green solvents characterized by their low toxicity, biodegradability, and tunable properties, aiming to be applied in various fields for handling non-polar substances. In this work, the solubilization of hydrocarbons in type V HNADESs (non-ionic organic molecules) formed by mixing carvone, a natural monoterpenoid, with organic acids (hexanoic to decanoic acids) is examined by applying both experimental and theoretical approaches. The synthesis and physicochemical characterization of different HNADESs allowed us to tailor their properties, aiming for optimal interactions with desired hydrocarbons.

A density functional theory based tight-binding study on the water effect on nanostructuring of choline chloride + ethylene glycol deep eutectic solvent.

The effect of water on the properties of an archetypical type III deep eutectic solvent [choline chloride : ethyleneglycol (1:2)] is analyzed using ab initio molecular dynamics simulations in the 0 to 60 wt. % water content range. The properties of the mixed fluids are studied considering nanostructuring, intermolecular forces (hydrogen bonding), the energy of interactions, dynamic properties, and domain analysis.

Nanoscopic study on carvone-terpene based natural deep eutectic solvents.

Terpene-based natural deep eutectic solvents (NADES) formed by using carvone as the hydrogen bond acceptor and a series of organic acids including tartaric, succinic, malic, and lactic acids as hydrogen bond donors are studied using a combination of molecular simulation methods. Density functional theory was used to study small molecular clusters and the topological characterization of the intermolecular forces using the atoms-in-a-molecule approach. Close-range interactions between the optimized carvone bases eutectic solvents between carbon dioxide have been studied for potential utilization of these solvents for gas capture purposes.

Theoretical insights into the cineole-based deep eutectic solvents.

Deep eutectic solvents based on cineole as hydrogen bond acceptors and organic acids (succinic, malic, and lactic) as hydrogen bond donors are studied using a theoretical approach. The nature, strength, and extension of hydrogen bonding are analyzed, thus quantifying this prevailing interaction and its role in the fluid properties. Density functional theory was used to study small molecular clusters, and the topological characterization of the intermolecular forces was carried out using atoms in a molecule theory.

Insights on (C, BN, Si, Ge, MoS) Nanotubes in Reline Deep Eutectic Solvent.

The properties of carbon, boron nitride, silicon, germanium, and molybdenum disulfide nanotubes in reline (cholinium chloride + urea) deep eutectic solvents were studied by using classical molecular dynamics simulations. These nanotubes + reline nanofluids provide a suitable platform for the development of sustainable thermal engineering applications. The reported results lead to the characterization of nanotube solvation and reline layering around the nanotube surfaces as well as the behavior of reline upon confinement inside the considered nanotube cavities.

Deep Eutectic Solvent Reline at 2D Nanomaterial Interfaces.

The behavior of reline (choline chloride mixed with urea at a 1-to-2 mole ratio) deep eutectic solvent at the interfaces of 2D nanomaterials was studied by using molecular simulation methods. Graphene, boron nitride, silicene, germanene, and molybdenum disulfide were studied for considering the most relevant features of available 2D nanomaterials. The reline-nanomaterial interactions were analyzed, and the mechanism of reline adsorption with the properties at the interfaces was studied.