This paper reports the synthesis and characterization of photocatalyst CdS nanoparticles for investigation of photocatalytic degradation of 2,4,6-trichlorophenol. CdS nanoparticles were synthesized by the microwave-assisted sol-gel method and characterized by various techniques such as X-ray diffraction, filed emission scanning electron microscopy, energy dispersive spectroscopy, Fourier transf...

To investigate the kinetics of small systems, the use of a stochastic approach is necessary. The classical approach to chemical kinetics is called a deterministic approach, since once the state of the system is known at time t1, its state at any other time will be known and no fluctuation about this value is observed [1,6]. The stochastic approach uses the inherent random nature of microscopic ...

First-stage mercury oxidation reactions typical of coal combustion flue gases were investigated. The present study is a determination of the kinetic and thermodynamic parameters of the bimolecular reactions, Hg + Cl(2) <--> HgCl + Cl, Hg + HCl <--> HgCl + H, and Hg + HOCl <--> HgCl + OH, at the B3LYP/RCEP60 VDZ level of theory over a temperature range of 298.15 to 2000 K at atmospheric pressure...

Throughout the last 25 years, computational chemistry based on quantum mechanics has been applied to the investigation of reaction kinetics in free radical polymerization (FRP) with growing interest. Nowadays, quantum chemistry (QC) can be considered a powerful and cost-effective tool for the kinetic characterization of many individual reactions in FRP, especially those that cannot yet be fully...