A refractometric method, coupled with molecular dynamics study, attenuated total reflection Fourier transform infrared (ATR FT-IR), and Raman spectroscopy, was used to determine optical characteristics of concentration features of aqueous solutions of acetic acid. Measurements of the refractive index of aqueous solutions of acetic acid in the wide range of acetic acid concentrations (∼ 0 ÷ 1 mole fraction) in a solution at a room temperature were conducted. Maximum value of refractive index was detected at a concentration of ∼0.3 mole fraction. The deviation from the parabolic form of the dependence of the refractive index on the concentration occurs at a concentration of ∼0.8 mole fraction. As far as we know, this deviation has been observed for the first time. The maximum is attributed to the largest number of molecular interactions between water and acetic acid molecules, while the deviation is associated with the parallel orientation of acetic acid molecules. To identify the reconstructing of molecules in the system, FT-IR and Raman spectra of these solutions at a concentration of ∼0.3 and ∼0.8 mole fraction were recorded and compared with pure solutions. The data obtained by using ATR FT-IR and Raman spectroscopy support the idea that the refractometric method is sensitive to determine the structural states of aqueous solutions of acetic acid.

Ab initio study on the family of ternary copper chalcogenides Cu₃TaX₄ (X = S, Se, and Te) is performed to investigate the suitability of these compounds to applications as photovoltaic absorber materials. The density functional theory based full potential linearized augmented plane wave method (FP-LAPW method) is employed for computational purposes. The electronic structure and optical properties are determined including electron-electron interaction and spin-orbit coupling (SOC), within the generalized gradient approximation plus Hubbard U (GGA+U) and GGA+U+SOC approximation. The large optical band gaps of Cu₃TaS₄ and Cu₃TaSe₄ considered ineffective for absorber materials, and also the hole effective mass has been modulated through applied pressure. These materials show extreme resistance to external pressure, and are found to be stable up to a pressure range of 10 GPa, investigated using phonon dispersion calculations. The observed optical properties and the absorption coefficients within the visible-light spectrum make these compounds promising materials for photovoltaic applications. The calculated energy and optical band gaps are consistent with the available literature and are compared with the experimental results where available.

The fabrication and application of CuMn ₂ O ₄ @WAC and CuMn ₂ O ₄ @CSAC in heterogeneous catalytic ozonation for degrading IBP were investigated. The adsorption and decomposition mechanisms of ozone on the surfaces of AC and CuMn ₂ O ₄ were explored.