квантово-хімічний розрахунок

Grape Pomace Extract as Green Vapor Phase Corrosion Inhibitor

The inhibition effect of the grape pomace extract during the early stage of steel corrosion under adsorbed thin electrolyte layers was investigated. The present study was carried out to identify the components present in the 2-propanol grape pomace extract by GC-MS analysis. Gravimetric, electrochemical impedance spectroscopy, potentiodynamic polarization, scanning electron microscopy, and FTIR techniques were used to study the corrosion inhibitive. Polarization measurements have indicated that these green inhibitors acted through mixed type inhibition.

Квантово-хімічний розрахунок структури тетраетоксисилану та кінетичних параметрів реакції його гідролізу

The paper is devoted to quantum-chemical calculation of tetraethoxysilane (TEOS) structure by different methods: РМ6, Hartree-Fock and DFT. PM6 method was found to be optimal. Kinetic parameters (activation energy and preexponential factor) of hydrolysis of TEOS molecule were evaluated using quantum-chemical calculation.  Key words: quantum-chemical calculation, PM6, sol-gel process, tetraethoxysilane, rate constant of hydrolysis.