Ionic liquids (ILs) are ion-based materials that remain liquid below 100 °C, offering unique properties like low vapor pressure, thermal stability, and tunable chemistry. This review explores their structure–property relationships, behavior in various environments, and practical…
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…
The suitability of using Deep Eutectic Solvents for chemical Enhanced Oil Recovery operations is analyzed from the nanoscopic viewpoint using classical molecular dynamics simulations. Four different eutectics were considered based on Choline Chloride, as hydrogen…
The nature of flavonoids in polar organic solvents solutions is studied using classical molecular dynamics simulations considering quercetin as an archetypical flavonoid and acetone, dimethylformamide and dimethyl sulfoxide as representatives of solvents with different polarity.…
Adsorbed natural gas (ANG) technology is a viable alternative to conventional liquefied or compressed natural-gas storage. Many different porous materials have been considered for adsorptive, reversible methane storage, but fall short of the US Department…
In this manuscript, we report synthesis, characterization and application of amine and amide type covalent organic frameworks as CO2 adsorbent materials at various isotherms and wide pressure conditions. Furthermore, we also report a detailed density functional theory investigation of the…
In this paper, we report high pressure experimental measurements and detailed density functional theory (DFT) as well as molecular dynamic (MD) simulations of methane (CH4) solubility in natural deep eutectic solvents (NADESs) that were prepared…
Molecular dynamics simulations are used to study the transport of CO 2, H 2 S and CH 4 molecules across environmentally friendly choline-benzoate and choline-lactate ionic liquids (ILs). The permeability coefficients of the considered molecules…
Natural deep eutectic solvent that is formed by choline chloride and lactic acid is studied as a function of various molar mixing ratios at different temperatures. The focus of the investigation is dynamic properties (viscosity,…
The nanoscopic level properties of a mixed deep eutectic solvent composed by choline chloride as hydrogen bond acceptor and urea plus ethylenglycol plus glycerol as hydrogen bond donor are studied using classical molecular dynamics simulations.…