A mathematical model for bioconvection flow of Williamson nanofluid over a stretching cylinder featuring variable thermal conductivity,activation energy and second-order slip

Journal of Thermal Analysis and Calorimetry - The significant bioconvection phenomenon with the utilization of nanoparticles encountered fundamental industrial and technological applications in...     

Thermal analysis of an Eyring–Powell fluid peristaltic transport in a rectangular duct with mass transfer

Journal of Thermal Analysis and Calorimetry - The present investigation establishes with analytical relevance for the thermal analysis in biological transport of Eyring–Powell fluid through a...     

Kinetic modeling of ZnO-rGO catalyzed degradation of methylene blue

Photodegradation of organic pollutants strongly depends on design of metal oxide semiconductor photocatalysts. Graphene, if composited with ZnO, can effectively enhance its photocatalytic performance for the eradication of pollutants from aqueous medium. Here in, ZnO-rGO is reported as highly active catalyst for degradation of methylene blue. A 200-mg/L solution of methylene blue dye was completely degraded within 1 h in comparison to 74% and 56% degradation over ZnO and rGO, respectively. The commonly used mechanisms of heterogeneous catalytic reactions, the Langmuir-Hinshelwood mechanism, and the Eley-Rideal mechanisms, were used to describe the reaction kinetics. The Langmuir-Hinshelwood mechanism was found as more favorable in this study. Apparent activation energy, E_ap, true activation energy, E_T, entropy, ΔS, and enthalpy, ΔH were calculated as 36.2 kJ/mol, 13.1 kJ/mol, 197.5 J/mol, and 23.1 kJ/mol, respectively.     

4-hydroxy-2H-1,2-benzothiazine-3-carbohydrazide 1,1-dioxide-oxalohydrazide (1:1): X-ray structure and DFT calculations

The title compound, 4-hydroxy-2H-1,2-benzothiazine-3-carbohydrazide 1,1-dioxide-oxalohydrazide (1:1), is determined using X-ray diffraction techniques and the molecular structure is also optimized at the B3LYP/6-31G(d,p) level using density functional theory (DFT). The asymmetric unit consists of four independent molecules. The oxalohydrazide molecules have the centre of symmetry at the mid-point of the central C-C bond. Each thiazine ring adopts a half-chair conformation. Intermolecular C-H...O, N-H...O and N-H...N hydrogen bonds produce R ₂ ² (10), R ₂ ² (13), R ₃ ³ (12) and R ₃ ³ (15) rings, which lead to one-dimensional polymeric chains. An extensive three-dimensional supramolecular network of N-H...N, N-H...O, C-H...O and O-H...O hydrogen bonds is responsible for crystal structure stabilization.     

Effect of Ag doping concentration on the electronic and optical properties of anatase TiO2: a DFT-based theoretical study

The electronic and optical properties of pure and Ag-doped anatase TiO₂ have been calculated by spin-polarized density functional theory. Ag-doped TiO₂ with different Ag doping concentrations ranging from 2.08 to 8.33 % was investigated, and the electronic and optical properties evaluated. Substitutional Ag doped at Ti sites introduced Ag 4d states just above the valence-band maximum, which may help in shifting visible-light excited electrons to the conduction band. Our results show that increasing the doping concentration will enhance visible-light absorption up to Ag doping concentration of 6.25 %; however, further increase of the doping concentration leads to a decrease in visible-light absorption. These results indicate the possibility of tailoring the band gap and optical absorption of TiO₂ doped with Ag by varying the doping concentration. The enhanced visible-light absorption for Ag-doped TiO₂ with doping concentration of 6.25 % may be due to the existence of widely distributed Ag 4d states above the valence-band maximum and the optimal doping concentration. Ag doping shifted the absorption edge of TiO₂ towards visible light, consistent with recent experimental results. Our calculation results provide a reasonable explanation for the experimental findings.     

A sustainable method of mitigating acid corrosion of mild steel using jackfruit pectin (JP) as green inhibitor: Theoretical and electrochemical studies

This study is attempted to develop a green corrosion inhibitor from a waste material of Jack fruit (Artocarpus heterophyllus). This method is therefore quite valuable to health, environment, and economic point of view. Pectin is isolated from the jackfruit peel waste using 0.05 ?N oxalic acid and used as an inhibitor for mild steel corrosion in acidic environment as it is highly water soluble. 250–1000 ?ppm of pectin was used in this study at a temperature range of 303–323 ?K. The protection efficiency of jack fruit pectin (JP) in 0.5 ?M HCl was evaluated by conventional weight loss and electrochemical techniques. The potentiodynamic polarization results revealed that JP could effectively reduce the corrosion of mild steel in acidic medium at 1000 ?ppm concentration with an inhibition efficiency of 89.75% and corrosion rate of 2.392 mpy. The mixed type behavior of the inhibitor is identified from Tafel polarization studies. Electrochemical impedance spectroscopy (EIS) measurements suggest that the corrosion inhibition process is kinetically controlled. adsorption and kinetic behavior of the inhibitor also have been studied. Surface manifestations were followed using FESEM and AFM techniques. DFT calculations and Monte Carlo simulations were also carried out to corroborate the experimental results with theoretical outputs and succeeded to a great extent.     

Preparation and dispersion stability of aqueous metal oxide nanofluids for potential heat transfer applications: a review of experimental studies

Journal of Thermal Analysis and Calorimetry - Nanofluids have recently attracted attention of many researchers due to their growing potential applications in heat transfer devices. They possess...