Advanced Journal of Chemistry, Section A
Volume:6 Issue: 4, Autumn 2023

The compounds in this research work were studied theoretically using computational methods to analyze the inhibition of the following compounds of silicate-based obtained from Tapinanthus Globiferus. Arsenous acid, tris(trimethylsilyl)ester, Cyclotrisiloxane, hexamethyl- and Silicic acid, diethyl bis(trimethylsilyl)ester on Fe surface as Parameters were studied using quantum chemical method through DFT and molecular dynamic simulations. Mild steel Fe (111) was used due to its respective close-packed and dense atoms on the surface. The Fukui function and the local and global reactivity were calculated to give the molecule's reactivity. Based on the values of calculated adsorption and binding energies. The mechanism of the molecules was inferred to exhibit Physisorption on the Fe surface.

In this study, we synthesized La0.1Er0.2Te0.2 nanoparticle using 0.2 mol of Er(NO3)3·5H2O, 0.1 mol of La(NO3)3·6H2O, and 0.2 mol of Te(NO3)4 through hydrothermal and doctor blade methods. The La0.1Er0.2Te0.2 material reveals a hexagonal structure corresponding to a 2theta angle of 13.263o. 15.375o. 16.943o. 18.924o. 25.788o. and 27.356o for La0.1Er0.2Te0.2 unannealed and 13.302o, 15.489o, 16.960o, 19.055o, 25.862o, and 27.373o for annealed samples. The XRD pattern showed that the crystallinity increased with higher annealing temperature. Unannealed La0.1Er0.2Te0.2 had glow-like nanoparticles. The La0.1Er0.2Te0.2 nanoparticles showed high absorbance in the visible area of the spectra with 0.648 a.u. The absorbance of the material decreased as the annealing temperature increased. The higher the annealing temperature, the lower the absorbance of the material. The unannealed nanoparticle has a bandgap energy of 3.50 eV. The annealing nanoparticles have a bandgap of 3.27 to 2.26 eV. The higher the annealing temperature, the lower the bandgap of the material

Nanotechnology is a promising and practical method for removing volatile organic materials from tile surfaces. Tiles are usually coated at temperatures above 1000 °C. At temperatures above 500 °C, TiO2 cannot maintain its photocatalytic properties due to the anatase to rutile phase transformation, making it difficult to perform the method. One of the main goals of this study is to explore the possibility of producing TiO2 nanostructures through a simple and cost-effective method without requiring any modifications to existing factory production lines. In this experimental study, the nanostructure of TiO2 was doped with nickel and nitrogen ions, prepared based on silica through the sol-gel method, and mixed with a glaze called nanoglaze. The resulting nanostructure was calcined at 1200 °C, where the molecular ratio of silica-based doped TiO2 was changed. The nanoglaze was coated on the blocks and placed under the CFL lamp. SEM, FTIR, XRD, and TGA techniques were used to analyze its nanostructure. The results showed the thermal stability of the nanostructure at 1200 °C. TiO2 shows a photocatalytic effect only in the ultraviolet region. The removal rate of Methylene Blue as a pollutant sample was tested. The removal rate of methylene blue was 44% in the presence of titanium dioxide photocatalyst. According to XRD analysis, the size of the photocatalyst crystal particles was 3.5 nm. Adding TiO2 removes pollutants from water and air. Also, self-cleaning properties appear in these materials. So, photocatalysts can be added to building structures, pavements, paints, cement and plaster.

This research presents a comprehensive computational study of deuterated molecular species, namely SCH2, H2, and H2O, focusing on the impact of deuteration on their spectroscopic properties. Utilizing advanced quantum chemical methods, including MP2/cc-pVDZ, MP2/6-311*, G4, W2U, and CCSD/cc-pVDZ, the molecular geometries of the deuterated species were optimized to investigate their dipole moments, vibrational frequencies, and rotational constants. The vibrational frequencies provided insights into molecular vibrations, while the rotational constants described rotational motion. In addition, bond lengths and bond angles were computed to understand the molecular structure and bonding patterns. Subsequently, dipole moments were analyzed to assess polarity and charge distribution. The results revealed significant alterations in the spectroscopic properties due to deuteration, leaving the structural properties unaffected.

In this study, DFT and molecular dynamic (MD) modeling were used to conduct a theoretical investigation of the potential inhibition of corrosion on Al by vidarabine. The local, global, and Fukui functions were used to calculate the molecule's reactivity. It is hypothesized that vidarabine will display physisorption with Al surface based on the predicted adsorption energy of the system and the binding energies obtained (58.923, -58.923 Kcal/mol). The negative value of the EHOMO, which is -5.050 eV, predicts the mechanism of vidarabine on the surface of Al to be physisorption. The molecular dynamics and the quantum properties suggest that the molecule vidarabine can operate as a potent corrosion inhibitor

Traditionally, for process optimization, a single factor is varied single time while keeping all others constant which is not only time and resource-consuming but also scientifically not valid. Generally, the objective is to minimize costs and maximize performance, productivity, and efficiency. Statistics-based solutions may provide better results by utilizing comparatively lesser resources, energy and labour. One such approach is the design of the experiment (DoE). Generally, the organic process includes more than one controlled or input parameter. Therefore, Taguchi’s orthogonal design of the experiment may provide a better insight into such a process. Being orthogonal, it provides the impact of each controlling factor on the output characteristic. Therefore, keeping in view, the importance of the fractional factorial DoE, especially for resource-constrained projects, here in the present study a detailed step-by-step approach is discussed by taking an experimental study on the quaternization process of guar gum as a model case.

In this research, SrSe/ZrSe super-lattice was synthesized using an electrochemical deposition technique. The XRD pattern reveals a polycrystalline cubic structure with a diffraction angle at 2 thetas 11.93o, 13.97o, 20.87o, and 27.71o. Introducing ZrSe increased the peak intensity, signifying improved film crystallinity. Time had a significant effect on the electrical parameters and thickness of SrSe/ZrSe super-lattice. The film's absorbance decreases as its wavelength increases. The film's transmittance increases with wavelength. The SrSe/ZrSe synthesized at normal time had a bandgap energy of 2.50 eV. As the time of deposition increased, the bandgap energy decreased to 2.39 - 2.22 eV.