Theoretical modeling and experimental study of sodium oleate properties for wastewater cleaning with magnetic nanoparticles stabilized with oleate

We present some preliminary results regarding possible reducing of environment phenol contamination with nanotechnology involving. Magnetic nanoparticles stabilized in water dispersion with oleate were prepared for experimental testing of their interaction with wastewater samples containing phenol residues from industrial and sanitation sources. Magnetite with moderate level of cobalt doping was synthesized by co-precipitation method in the form of nanoparticles; further their surface was modified by the reaction with sodium oleate solution. Quantum chemical simulation of oleate structure recommended it for the interaction with water dipolar molecules as well as with metal cations at the nanocores surface. Transmission Electron Microscopy confirmed fine granulation of the prepared sample meaning significant total surface of nanoparticle sample. Phenol loaded water model was let to interact with magnetic nanoparticles in various reaction conditions. Phenol absorbance in the main spectral band showed the concentration diminution following magnetic nanoparticle action in the presence of ultraviolet radiation and hydrogen peroxide supply. Further experiments are planned for the better optimization of the phenol concentration decreasing in the large volumes of wastewater with adequate nanostructures, able to develop efficient interaction mechanisms with pollutant molecules

Computational and Spectral Means for Characterizing the Intermolecular Interactions in Solutions and for Estimating Excited State Dipole Moment of Solute

The results obtained both in quantum chemical computation and in solvatochromic study of pyridinium di-carbethoxy methylid (PCCM) are correlated in order to estimate the electric dipole moment in the excited state of this molecule. This estimation is made by a variational method in the hypothesis that the molecular polarizability does not change in time of the absorption process. Ternary solutions of PCCM in protic binary solvents are used here, both establishing the contribution of each type of interaction to the spectral shift and to characterize the composition of the first solvation shell of PCCM. Results are compared with those obtained before for other binary solvents. The difference between the interaction energies in molecular pairs of PCCM-active solvent and PCCM-less active solvent was also estimated based on the cell statistical model of the ternary solutions