A hybrid quantum mechanical and molecular mechanical potential is used in Monte Carlo simulations to examine the solvent effects on the electronic excitation energy of the n → π(*) transition of acetone in ambient and supercritical water fluid, in which the temperature is in the range of 25-500 °C with pressures of 1-2763 atm. In the present study, the acetone molecule is described by the AM1 H...

This study evaluated the chemical properties such as water sorption, water solubility and solvent resistance of a new resin material consisting of 1,3-bis(3-methacryloxypropyl)-1,1,3,3-tetramethyldisiloxane (BMPMS) and methyl methacrylate (MMA). Water sorption was evaluated by immersing the specimens in water at 37±1°C for 1 week, water solubility was evaluated by keeping the specimens in a des...

Kosmotropic (order-making) and chaotropic (order-breaking) co-solvents influence stability and biochemical equilibrium in aqueous solutions of proteins, acting indirectly through the structure and dynamics of the hydration water that surrounds the protein molecules. We have investigated the influence of kosmotropic and chaotropic co-solvents on the hydrogen bonding network dynamics of both bulk...

a novel and safe method for nitration of phenols, anilines and other aromatic compounds has beenfound to be feasible with alumina sulfuric acid (asa) as catalyst and mg (no3)2.6h2o as nitrating agent inneat water as solvent. the use of water makes this method compatible with the green chemistry approach

Background and objectives: Essential oils are used for their flavors and fragrances and their medicinal properties in food, cosmetic, agriculture and pharmaceutical industries. This study was focused on the selection of the best solvent(s) which would increase water solubility of ketone and phenol classes of essential oils. Methods: The solubility of s...

The application of water washing technology for recycling an organic composite solvent consisting of hexane and pentane (4:1; TU-A solvent) was investigated for extracting total petroleum hydrocarbons (TPH) from contaminated soil. The effects of water volume, water temperature, washing time and initial concentration of solvent were evaluated using orthogonal experiments followed by single facto...

epoxides undergo regioselective ring opening with various nucleophiles using catalytic amount of nano magnesium oxide and water as solvent under mild reaction conditions. the remarkable features of this method are improved yields, high regioselectivity, and green chemistry agreement.

The inhibition of digestive enzyme trypsin by polyphenolic compounds derived from mountainous herbal infusions, as well the effect polarity and acidity media on this process were studied virtue UV-Vis absorption spectroscopy at 293.15 K. Mountainous infusions (thyme, peppermint) are known due to their biomedical significance wide use a beverage. binding constant (Kb) standard Gibbs energy chang...

Temperature and pressure were shown to vary significantly with solvent mixing, showing maxima at different solvent ratios. Acetonitrile/water mixing resulted in temperature reduction of solutions whereas methanol/water mixing caused temperature increases. On the other hand, maximum recorded chromatographic pressure of acetonitrile:water mixtures occurred at a solvent ratio of 1:6 compared with ...