Elucidating DFT study on structural,electronic, thermal and elastic properties of SrTcO3 by using GGA and mBJ approach

Generalized gradient approximation and Modified Becke and Johnson (mBJ) potential scheme, within density functional theory, has been implemented to evaluate the structural, electronic and thermo-elastic attributes of SrTcO₃. The structural stability of the very compound has been probed from tolerance factor, elastic stability criterion and ground state optimizations. In the study of electronic properties, formation of band-gap has been resolved by using density of states and from electron spin density contour plots. It is for the first time that mechanical and thermo-dynamical properties have been studied in terms of elastic constants, melting temperature, enthalpy of formation and Debye temperature. Our results have shown that SrTcO₃ exhibit a stable ductile nature that makes it a convincing candidate for high temperature electronic applications.     

Selective Removal of the Emerging Dye Basic Blue 3 via Molecularly Imprinting Technique

A molecularly imprinting polymer (MIP) was synthesized for Basic Blue 3 dye and applied to wastewater for the adsorption of a target template. The MIPs were synthesized by bulk polymerization using methacrylic acid (MAA) and ethylene glycol dimethacrylate (EGDMA). Basic Blue 3 dye (BB-3), 2,2′-azobisisobutyronitrile (AIBN) and methanol were used as a functional monomer, cross linker, template, initiator and porogenic solvent, respectively, while non-imprinting polymers (NIP) were synthesized by the same procedure but without template molecules. The contact time was 25 min for the adsorption of BB-3 dye from 10 mL of spiked solution using 25 mg polymer. The adsorption of dye (BB-3) on the MIP followed the pseudo-second order kinetic (k₂ = 0.0079 mg·g⁻¹·min⁻¹), and it was according to the Langmuir isotherm, with maximum adsorption capacities of 78.13, 85.4 and 99.0 mg·g⁻¹ of the MIP at 283 K, 298 K and 313 K, respectively and 7 mg·g⁻¹ for the NIP. The negative values of ΔG° indicate that the removal of dye by the molecularly imprinting polymer and non-imprinting polymer is spontaneous, and the positive values of ΔH° and ΔS° indicate that the process is endothermic and occurred with the increase of randomness. The selectivity of the MIP for BB-3 dye was investigated in the presence of structurally similar as well as different dyes, but the MIP showed higher selectivity than the NIP. The imprinted polymer showed 96% rebinding capacity at 313 K towards the template, and the calculated imprinted factor and Kd value were 10.73 and 2.62, respectively. In this work, the MIP showed a greater potential of selectivity for the template from wastewater relative to the closely similar compounds.     

Simulation of heat and chemical reactions on Reiner Rivlin fluid model for blood flow through a tapered artery with a stenosis

In the present article, we have analyzed the effects of heat and mass transfer on Reiner Rivlin fluid model for blood flow through a tapered artery with a stenosis. The constitutive equations for a Reiner Rivlin fluid have been modelled in cylindrical coordinates. A perturbation series in dimensionless Reiner Rivlin fluid parameter (λ ₁ ≪ 1) have been used to obtain explicit forms for the velocity, temperature, concentration, resistance impedance, wall shear stress and shearing stress at the stenosis throat. The graphical results of different type of tapered arteries i.e. converging tapering, diverging tapering, non-tapered artery have been examined for different parameters of interest.     

Comparative phytochemical study of methanolic and ethanolic extracts of Thymus linearis and their antibacterial and antioxidant potential

Thymus linearis (Thyme) is a medicinal plant widely distributed throughout Asia. Various parts of thyme are utilized for diverse medicinal purposes, including its use as a tonic and diuretic, for cough relief, as a flavoring agent, in treating dysentery, and for alleviating stomach disorders. Numerous studies have been conducted to explore the unexploited potential of thyme. Thyme was collected from the northern region of Pakistan, and sun-mediated extraction was conducted. Phytochemical analysis, utilizing GC–MS, revealed numerous bioactive phytochemical constituents with disease-preventing roles, including detoxifying agents, antioxidants, anticancer compounds, dietary fiber, neuropharmacological agents, and immunity-potentiating agents, in the methanolic and ethanolic (14 days) extracts of the flower, leaf, and stem. The 1,1-diphenyl-2-picrylhydrazyl (DPPH) assay results indicated that the ethanolic and methanolic extracts of the stem exhibited the highest antioxidant activity, reaching up to 67.34% and 62.73%, respectively, while the values for the flower and leaf extracts (both methanol and ethanol) were around 60%. The IC₅₀ (half maximal inhibitory concentration) values were also calculated for all the samples, ranging between 7 and 9 μg/mL. Positive antibacterial and antifungal effects against Bacillus subtilis and Escherichia coli, as well as Aspergillus niger (fungi), were observed only in the extracts of the flower (both methanol and ethanol). The sun-mediated technique was used for extraction for the first time in this study. Therefore, this study introduces a novel approach to the extraction of bioactive compounds from medicinal plants, ultimately contributing to the development of herbal drugs with more convenient and cost-effective methods.     

Peristaltic flow of a nanofluid with slip effects

The problem of peristaltic flow of a nanofluid in an asymmetric channel is analyzed by taking into account the slip effects. The relevant equations for the nanofluid are presented and simplified by the long wavelength and small Reynolds number. Closed form solutions for stream function and pressure gradient are developed. However series expressions for temperature and Nanoparticle profiles are constructed. Finally, the influence of several parameters on the physical quantities of interest is discussed.     

MHD stagnation point flow towards heated shrinking surface subjected to heat generation/absorption

The magnetohydrodynamic(MHD) stagnation point flow of micropolar fluids towards a heated shrinking surface is analyzed.The effects of viscous dissipation and internal heat generation/absorption are taken into account.Two explicit cases,i.e.,the prescribed surface temperature(PST) and the prescribed heat flux(PHF),are discussed.The boundary layer flow and energy equations are solved by employing the homotopy analysis method.The quantities of physical interest are examined through the presentation of plots/tabulated values.It is noticed that the existence of the solutions for high shrinking parameters is associated closely with the applied magnetic field.     

Influence of Heat and Mass Transfer on Newtonian Biomagnetic Fluid of Blood Flow Through a Tapered Porous Arteries with a Stenosis

Heat and mass transfer effects on Newtonian biomagnetic fluid of blood flow through a tapered porous artery with a stenosis is investigated. Governing equations have been modeled by treating blood as Newtonian biomagnetic fluid. The governing equations are simplified under the assumption of mild stenosis. Exact solutions have been evaluated for velocity, temperature, and concentration profiles. The effects of Newtonian nature of blood on velocity, temperature, concentration profile, wall shear stress, shearing stress at the stenosis throat and impedance of the artery are discussed graphically. Stream lines have been presented in last section of the article.     

Peristaltic flow of Walter’s B fluid in endoscope

The peristaltic flow of a Walter’s B fluid in an endoscope is studied.The problem is modeled in a cylindrical coordinate system.The main theme of the present analysis is to study the endoscopic effects on the peristaltic flow of the Walter’s B fluid.To the best of the authors’ knowledge,no investigation has been made so far in the literatures to study the Walter’s B fluid in an endoscope.Analytical solutions are obtained using the regular perturbation method by taking δ as a perturbation parameter.The appro...     

Flow of a Jeffery-Six Constant Fluid Between Coaxial Cylinders withHeat Transfer Analysis

In the present investigation we have discussed the flow of a Jeffrey-six constant incompressible fluid between two infinite coaxial cylinders in the presence of heat transfer analysis. The governing equations of Jeffrey-six constant fluid along with energy equation have been derived in cylindrical coordinates. The highly nonlinear equations are simplified with the help of non-dimensional parameters and then solved analytically with the help of homotopy analysis method (HAM) for two fundamental flows namely Couette and Generalized Couette flow. The effects of emerging parameters are discussed through graphs. The convergence of the HAM solution has been discussed by plotting h-curves.     

The Mathematical Analysis for Peristaltic Flow of Hyperbolic Tangent Fluid in a Curved Channel

In the present paper, we have investigated the peristaltic flow of hyperbolic tangent fluid in a curved channel. The governing equations of hyperbolic tangent fluid model for curved channel are derived including the effects of curvature. The highly nonlinear partial differential equations are simplified by using the wave frame transformation,long wave length and low Reynolds number assumptions. The reduced nonlinear partial differential equation is solved analytically with the help of homotopy perturbation method (HPM). The physical features of pertinent parameters have been discussed by plotting the graphs of pressure rise and stream functions.