Unsteady incompressible flow of magnetized aluminium oxide and titanium oxide nanoparticles with blood base fluid

In this investigation, a mixed convective nanoparticles fluid flow over an inclined plate is deliberated. The effects of slip boundary wall and magnetic field are also considered. The dimensionless governing system for the considered problem is attained by implementing recent definitions of fractional derivatives (FD). The generalized solution is obtained through the Laplace Transformation Scheme (LTS) for the momentum and thermal expressions. To improve the novelty and to demonstrate some more physical perception of the stated research work, some remarkable special cases of velocity distribution through CF and AB-fractional derivative concept are addressed, whose daily life implication is well known in the existing literature. Moreover, to evaluate the physical interest of the stated problem, the outcomes of the obtained system graphical illustrations are made by utilizing MATHEMATICA. As a result, we concluded that the aluminium oxide $A{l}_2{O}_3$ nanoparticles show more decaying behavior as compared to titanium oxide $Ti{O}_2$ nanoparticles for temperature and velocity profile. Furthermore, both fields i.e., momentum and thermal distributions are increased with the help of rising estimations parameter. Current results report novel applications in enhancement of heat transfer, thermal engineering, chemical processes, engineering and electronics devices, solar systems, extrusion processes, fission reactions etc.     

Thermodynamic study of (alkyl esters + α,ω-alkyl dihalides) III. HmEandVmE for 20 binary mixtures {xCu − 1H2u − 1CO2C4H9 + (1 − x)α,ω-ClCH2(CH2)v − 2CH2Cl}, where u = 1 to 4, α = 1 and v = ω = 2 to 6

In this article, the experimental data of excess molar enthalpies $H_{\mathrm{m}}^{\mathrm{E}}$ and excess molar volumes $V_{\mathrm{m}}^{\mathrm{E}}$ are presented for a set of 20 binary mixtures comprised of the first four butyl alkanoates (methanoate to butanoate) and five α,ω-dichloroalkanes (1,2-dichloroethane to 1,6-dichlorohexane), obtained at atmospheric pressure and at a temperature of 298.15 K. The results indicate the existence of specific interactions between both kinds of compounds resulting in exothermic processes for most mixtures, except for those containing butyl methanoate which give rise to net endo/exothermic effects. The $V_{\mathrm{m}}^{\mathrm{E}}$ are positive for mixtures of (butyl esters + 1,2-dichloroethane or 1,3-dichloropropane) and negative for the remaining ones. The change in $H_{\mathrm{m}}^{\mathrm{E}}$ with the dichloroethane chain length for a same ester is regular although the $V_{\mathrm{m}}^{\mathrm{E}}$ presents an irregular variation. It can, therefore, be deuced from this that the mixing process involves both effects, exothermic/endothermic and expansion/contraction, simultaneously. The behaviour of the mixtures is interpreted on the basis of the results observed and attributed to different effects taking place among the molecules studied.To improve application of the UNIFAC model using the version of Dang and Tassios, average values were recalculated again for parameters of the ester/chloride interaction, distinguishing, during its application, the functional group of the acid part of the ester. In spite of this, the model does not adequately reproduce the systems’ behaviour.     

Hydrated electron yields in liquid and supercritical water—a theory

Our theory, outlined earlier [Schiller, R., 1990. Ion-electron pairs in condensed polar media treated as H-like atoms. J. Chem. Phys. 92, 5527–5532.], is based on the idea that the electron and its geminate positive ion form a hydrogen-like atom, which can be ionized at the expense of the energy fluctuations in the medium. Temperature, T, static relative permittivity, ε_s, and constant-volume molar specific heat, $C_v^m$, play here the decisive role; the combination $T{\epsilon }_s^2\sqrt{C_v^m}$, is the variable by which the yield can be predicted. The calculations agree with the recent experimental results on the temperature dependent yields of hydrated electrons by Kratz et al. [Kratz, S., Torres-Alcan, J., Urbanek, J., Lindner, J., Vöhringer, P., 2010. Geminate recombination of hydrated electrons in liquid-to-supercritical water studied by ultrafast time-resolved spectroscopy. Phys. Chem. Chem. Phys. 12, 12169–12176.] reasonably well.     

Ultrasonic velocities,densities, and excess molar volumes of binary mixtures of N,N-dimethyl formamide with methyl acrylate,or ethyl acrylate,or butyl acrylate,or 2-ethyl hexyl acrylate at T = 308.15 K

Ultrasonic velocities, u, densities, ρ, of binary mixtures of N,N-dimethyl formamide (DMF) with methyl acrylate (MA), ethyl acrylate (EA), butyl acrylate (BA), and 2-ethyl hexyl acrylate (EHA), including pure liquids, over the entire composition range have been measured at T = 308.15 K. Using the experimental results, the excess molar volume, $V_m^E$, partial molar volumes, ${\overline{V}}_{m\text{,}1}$, ${\overline{V}}_{m\text{,}2}$, and excess partial molar volumes, ${\overline{V}}_{m\text{,}1}^E$, ${\overline{V}}_{m\text{,}2}^E$ have been calculated. Molecular interactions in the systems have been studied in the light of variation of excess values of calculated properties. The excess properties have been fitted to Redlich–Kister type polynomial and the corresponding standard deviations have been calculated. The positive values of $V_m^E$ indicate the presence of dispersion forces between the DMF and acrylic ester molecules. Further theoretical values of sound velocity in the mixtures have been evaluated using various theories and have been compared with experimental sound velocities to verify the applicability of such theories to the systems studied. Theoretical ultrasonic velocity data have been used to study molecular interactions in the binary systems investigated.     

3D-QSAR,molecular docking and ADMET studies of thioquinazolinone derivatives against breast cancer

Breast cancer is a deadly disease and the second largest cause of mortality on a worldwide platform. Despite the availability of several cancer treatments, life expectancies stay relatively poor. Consequently, the medicinal chemistry community prioritizes the quick discovery of novel anticancer drugs. In recent years, computational approaches have been widely used to accelerate the drug development process. In light of this, in the current work, we performed three-dimensional quantitative structure-activity relationships (3D-QSAR) and molecular docking analyses on thioquinazolinone derivatives with aromatase enzyme (PDB: 3S7S). External validation was used to validate the prediction capabilities of the generated model. The best CoMSIA (comparative molecular similarity indices analysis) model exhibited the significant values of $Q^2$, $R^{2}and$ $R_{pred}^2$. These findings suggested that the electrostatic, hydrophobic and hydrogen bond donor and acceptor fields have a significant effect on inhibition of breast cancer. Thus, a number of innovative potent aromatase inhibitors were designed and their biological activities were predicted based on the best model. Furthermore, molecular docking studies were carried out for the designed compounds against breast cancer. Additionally, ADMET proprieties were used to evaluate drug-likeness of these novel drug candidates. The most active compounds found by these computational studies could be helpful for synthesis and testing as prospective future anti-cancer treatments.     

Lumped parameter equation and thermoanalytical curves

The importance of knowing either an approximate value of the activation energy or the reaction mechanism prior to the analysis of DSC curves using the relation $ln?g(\alpha )?ln?p(x)=ln?\frac{ZE}{\beta R}$ is emphasised on the basis of the results obtained for the decomposition of sodium bicarbonate. The iteration of activation energy in the neighbourhood of an approximate value determined independent of the reaction mechanism eliminates the necessity to carry out a separate isothermal experiment to determine the reaction mechanism. A computer program suitable for the purpose is presented. Comparison of theoretical curves based on the above equation, with experimental α vs. T curves, shows good agreement for α values greater than 0.1. The conclusions, although derived from DSC curves, are general in nature since the treatment is based on α vs. T curves.     

Stability aspect of magnetized hybrid nanofluid with suction and injection phenomenon: Modified thermal model

Nanoparticles with ultra-high thermal efficiency and stability have dynamic applications in numerous eras of thermal sciences, including energy production, heat transmission devices, cooling and heating systems, manufacturing applications, aircraft, and solar energy, among others. This study's primary objective is to investigate the mathematical modeling using a Tiwari and Das nanofluid model, taking into account the effects of magnetic, suction/injection, and thermal radiation, as well as the stability analysis of a hybrid nanofluid containing copper ($Cu$) and alumina ($A{l}_2{O}_3$) nanoparticles in a water-based liquid. Using similarity transformations, self-similarity solutions of the system of governing ordinary differential equations (ODEs) were obtained, and the resulting ODEs were simulated using implementations of the three-stage Lobatto IIIa technique. The numerical results indicate that the energy characteristics such as thermal conductivity increase rapidly when copper nanomaterials are used. It is also noticed that the combination of both nano-materials results in an excellent energy enhancement. For the solution validation, novel stability performances for the obtained simulations are determined.     

Permittivity and density of the systems (monoglyme,diglyme, triglyme,or tetraglyme + n-heptane) at several temperatures

Relative permittivity and density on mixing at atmospheric pressure and temperatures from (288.15 to 308.15) K and atmospheric pressure have been measured over the entire composition range of mixing for {CH₃O(CH₂CH₂O)_mCH₃ with m = 1, 2, 3, 4 (also called monoglyme, diglyme, triglyme, or tetraglyme) + n-heptane}. The permittivity values were fitted as a function of the volume fraction and temperature to a logarithmic equation. The excess permittivity is calculated considering a definition that has been recently established in terms of the volume fraction. Excess molar volumes on mixing for the above systems have also been calculated. The density and excess molar volumes were fitted as a function of both mole fraction and temperature to a polynomial equation. The temperature dependence of derived magnitudes, $(?V_{\text{m}}^{\text{E}}/?T{)}_{P\text{,}x}$ and $(?H_{\text{m}}^{\text{E}}/?P{)}_{T\text{,}x}$, was computed, given their importance in the study of specific molecular interactions. The experimental values of permittivity have been compared to those estimated by usual models of literature and the results indicate that the predictions are better when the volume change on mixing is incorporated in calculations. From the values of permittivity and density on mixing the dipole moment for tetraglyme was calculated. The work concludes with an interpretation of the sign of excess permittivity and its behaviour with temperature and that of excess molar volume.