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...

The development of active packaging for food storage containers is possible through impregnation natural extracts by supercritical CO2-assisted processes. challenge scCO2-impregnation to control the total loading and ensure that composition loaded extract may preserve properties crude extract. This study aimed at investigating clove (CE) in polycarbonate (PC) develop antibacterial packaging. A ...

TiO2 with tailored anatase/rutile composition has been prepared from the supercritical antisolvent (SAS) precipitation of a range of titanium alkoxides. The calcination of the SAS TiO2 was monitored by in situ powder X-ray diffraction to determine the optimal calcination conditions for the formation of a mixed anatse/rutile phase TiO2. The SAS precipitated material calcined at 450 °C produced a...

Heavy metal impregnation of specimens for electron microscopy offers a means for differential "staining" of various tissue components and cellular constituents. Of many silver impregnation methods, one of the most useful is Gomori's silver methenamine (1) after periodic acid oxidation (PA-SM) (2, 3). Several authors have applied silver impregnation to electron microscopy (4-7), mainly for the d...

An inelastic neutron scattering experiment has been performed on supercritical water at high momentum transfer, up to 90 Å, in order to study single proton dynamics. The value of the proton mean kinetic energy has been extracted in the framework of the impulse approximation. The anisotropy of the proton momentum distribution inside a single water molecule is discussed. The extracted experimenta...

Supercritical water oxidation has attracted attention of many researchers ever since the ideahas emerged about three decades ago as a promising technique in the waste managementindustry. Providing more details about the behavior of a supercritical water oxidation systemunder various operating conditions and extending available data can greatly assist more accurateand reliable design of such sys...

Supercritical fluids (SCFs) offer a number of advantages for the synthesis and processing of polymeric materials. Early work in the field focused on the high-pressure polymerization of ethylene or exploited the adjustable physicochemical properties of SCFs, including density and dielectric constant, for the fractionation, extraction and impregnation of polymers.' Recently, the field has expande...

We study the hydrogen bonding structure of water models at supercritical conditions by molecular dynamics to directly compare with recent microstructural data obtained by neutron diffraction with isotopic substitution (NDIS) experiments. We also study the angular dependence of the hydrogenoxygen pair distribution function to gain insight into the hydrogen bonding mechanism in the molecular mode...

Molecular dynamics (MD) calculations have been performed to determine equilibrium structure and properties of systems modeling supercritical (SC) water and SC aqueous solutions at two states near the critical point using the simple point charge (SPC) potential model of Berendsen et al. for water. Both thermodynamic and dielectric properties from the simulations for pure water are accurate in co...