Theoretical Analysis on the Metal-Aqueous Electroyte Solution Interface.

Theoretical Study on Relaxation Processes of Biopolymers in Aqueous Solution

Theoretical study on ionization process in aqueous solution.

Ionization potential (ionization energy) is a fundamental quantity characterizing electronic structure of a molecule. It is known that the energy in solution phase is significantly different from that in the gas phase. In this report, vertical and adiabatic ionization processes in aqueous solution are studied based on a hybrid method of quantum chemistry and statistical mechanics called referen...

Dynamic Sensing of Localized Corrosion at the Metal/Solution Interface

A Mach-Zehnder interferometer is employed to detect localized corrosion at the metal/solution interface in the potentiodynamic sweep of the iron electrode in solutions. During the electrochemical reactions, local variations of the electrolyte's refractive index, which correlate with the concentration of dissolved species, change the optical path length (OPL) of the object beam when the beam pas...

Study on the Adsorption of Heavy Metal Ions from Aqueous Solution on Modified SBA-15

Amino-functionalized SBA-15 mesoporous silica was prepared, characterized, and used as an adsorbent for heavy metal ions. The organic–inorganic hybrid material was obtained by a grafting procedure using SBA-15 silica with 3-aminopropyl-triethoxysilane and bis(2,4,4-trimethylpentyl) phosphinic acid (Cyanex 272), respectively. The structure and physicochemical properties of the materials were cha...

Theoretical study on the peroxyl radicals scavenging activity of esculetin and its regeneration in aqueous solution.

The study of the ˙OOH, ˙OOCH3 and ˙OOCHCH2 radicals scavenging processes by esculetin (ES) was carried out in aqueous and lipid media, using the density functional theory. Three reaction mechanisms were considered: single electron transfer (SET), hydrogen transfer (HT) and radical adduct formation (RAF). Rate constants and branching ratios for the different paths are reported. It was found that...