DFT and QSAR studies of PTFE/ZnO/SiO2 nanocomposite.

Polytetrafluoroethylene (PTFE) is one of the most significant fluoropolymers, and one of the most recent initiatives is to increase its performance by using metal oxides (MOs). Consequently, the surface modifications of PTFE with two metal oxides (MOs), SiO2 and ZnO, individually and as a mixture of the two MOs, were modeled using density functional theory (DFT). The B3LYPL/LANL2DZ model was used in the studies conducted to follow up the changes in electronic properties. The total dipole moment (TDM) and HOMO/LUMO band gap energy (∆E) of PTFE, which were 0.000 Debye and 8.517 eV respectively, were enhanced to 13.008 Debye and 0.690 eV in the case of PTFE/4ZnO/4SiO2. Moreover, with increasing nano filler (PTFE/8ZnO/8SiO2), TDM changed to 10.605 Debye and ∆E decreased to 0.273 eV leading to further improvement in the electronic properties. The molecular electrostatic potential (MESP) and quantitative structure activity relationship (QSAR) studies revealed that surface modification of PTFE with ZnO and SiO2 increased its electrical and thermal stability. The improved PTFE/ZnO/SiO2 composite can, therefore, be used as a self-cleaning layer for astronaut suits based on the findings of relatively high mobility, minimal reactivity to the surrounding environment, and thermal stability.

Structural, Optical, and Electrical Investigations of Nd2O3-Doped PVA/PVP Polymeric Composites for Electronic and Optoelectronic Applications.

In this present work, a PVA/PVP-blend polymer was doped with various concentrations of neodymium oxide (PB-Nd+3) composite films using the solution casting technique. X-ray diffraction (XRD) analysis was used to investigate the composite structure and proved the semi-crystallinity of the pure PVA/PVP polymeric sample. Furthermore, Fourier transform infrared (FT-IR) analysis, a chemical-structure tool, illustrated a significant interaction of PB-Nd+3 elements in the polymeric blends. The transmittance data reached 88% for the host PVA/PVP blend matrix, while the absorption increased with the high dopant quantities of PB-Nd+3. The absorption spectrum fitting (ASF) and Tauc's models optically estimated the direct and indirect energy bandgaps, where the addition of PB-Nd+3 concentrations resulted in a drop in the energy bandgap values. A remarkably higher quantity of Urbach energy for the investigated composite films was observed with the increase in the PB-Nd+3 contents. Moreover, seven theoretical equations were utilized, in this current research, to indicate the correlation between the refractive index and the energy bandgap. The indirect bandgaps for the proposed composites were evaluated to be in the range of 5.6 eV to 4.82 eV; in addition, the direct energy gaps decreased from 6.09 eV to 5.83 eV as the dopant ratios increased. The nonlinear optical parameters were influenced by adding PB-Nd+3, which tended to increase the values. The PB-Nd+3 composite films enhanced the optical limiting effects and offered a cut-off laser in the visible region. The real and imaginary parts of the dielectric permittivity of the blend polymer embedded in PB-Nd+3 increased in the low-frequency region. The AC conductivity and nonlinear I-V characteristics were augmented with the doping level of PB-Nd+3 contents in the blended PVA/PVP polymer. The outstanding findings regarding the structural, electrical, optical, and dielectric performance of the proposed materials show that the new PB-Nd+3-doped PVA/PVP composite polymeric films are applicable in optoelectronics, cut-off lasers, and electrical devices.

Enhancement in the Structural, Electrical, Optical, and Photocatalytic Properties of La2O3-Doped ZnO Nanostructures.

A lanthanum oxide (La2O3)-ZnO nanostructured material was synthesized in the proposed study with different La2O3 concentrations, 0.001 g to 5 g (named So to S7), using the combustion method. X-ray diffraction (XRD), scanning electron microscopy (SEM), and Fourier transformation infrared spectroscopy (FT-IR) were utilized for investigating the structure, morphology, and spectral studies of the La2O3- ZnO nanomaterials, respectively. The results obtained from previous techniques support ZnO's growth from crystalline to nanoparticles' fine structure by changing the concentrations of lanthanum oxide (La2O3) dopants in the host matrix. The percentage of ZnO doped with La- influences the ZnO photocatalytic activity. SEM analysis confirmed the grain size ranged between 81 and 138 nm. Furthermore, UV-Vis diffuse reflectance spectroscopy was performed to verify the effects of La2O3 dopants on the linear optical properties of the nano-composite oxides. There was a variation in the energy bandgaps of La2O3-ZnO nanocomposites, increasing the weight concentrations of lanthanum dopants. The AC electrical conductivity, dielectric properties, and current-voltage properties support the enactment of the electrical characteristics of the ZnO nanoparticles by adding La2O3. All the samples under investigation were used for photodegradation with Rhodamine B (RhB) and Methylene Blue (MB). In less than 30 min of visible light irradiation, S4 (0.5 g) La2O3-ZnO reached 99% of RhB and MB degradation activity. This study showed the best photocatalytic effect for RhB and MB degradation of 0.13 and 0.11 min-1 by 0.5 g La2O3-ZnO. Recycling was performed five times for the nanocatalysts that displayed up to 98 percent catalytic efficiency for RhB and MB degradation in 30 min. The prepared La2O3-ZnO nanostructured composites are considered novel candidates for various applications in biomedical and photocatalytic studies.

Influence of Homogenizing Methodology on Mechanical and Tribological Performance of Powder Metallurgy Processed Titanium Composites Reinforced by Graphene Nanoplatelets.

In the present work, 0.25 wt%GNP-Ti composites were prepared through powder metallurgy route by adopting three types of mixing modes to investigate the extent of mixing on the mechanical and tribological properties. Dry ball milling, wet ball milling, and rotator mixing were independently employed to homogenize the composite constituents. Three types of composite powders obtained were subsequently sintered into composite pellets by cold compaction followed by vacuum sintering. Morphological investigation of composite powders performed by SEM revealed better homogenization of GNPs in Ti matrix for dry ball milled composite powder, whereas wet ball milled and rotator mixed composite powders showed aggregation and bundling of GNPs. Micro Vickers hardness of composites produced via dry ball milling is 4.56% and 15.7% higher than wet ball milled and rotator mixed samples, respectively. Wear test performed by pin-on-disk tribometer showed higher wear loss for wet ball milled and rotator mixed composites in comparison to dry ball milled.

Evaluation of the Radiation Shielding Properties of a Tellurite Glass System Modified with Sodium Oxide.

In this study, the X-ray and gamma attenuation characteristics and optical properties of a synthesized tellurite-phosphate-sodium oxide glass system with a composition of (85 - x)TeO2-10P2O5-xNa2O mol% (where x = 15, 20, and 25) were evaluated. The glass systems we re fabricated by our research group using quenching melt fabrication. The shielding parameters of as-synthesized systems, such as the mass attenuation coefficient (MAC), linear attenuation coefficient (LAC), effective atomic number (Zeff), half-value layer (HVL), tenth value layer (TVL), mean free path (MFP), and effective electron density (Neff) in a wide energy range between 15 keV and 15 MeV, were estimated using well-known PHY-X/PSD software and recently developed MIKE software. Herein, the optical parameters of prepared glasses, such as molar volume (VM), oxygen molar volume (VO), oxygen packing density (OPD), molar polarizability (αm), molar refractivity (Rm), reflection loss (RL), and metallization (M), were estimated using MIKE software. Furthermore, the shielding performance of the prepared glasses was compared with that of commonly used standard glass shielding materials. The results show that the incorporation of sodium oxide into the matrix TeO2/P2O5 with an optimum concentration can yield a glass system with good shielding performance as well as good optical and physical properties, especially at low photon energy.

The Auto-Combustion Method Synthesized Eu2O3- ZnO Nanostructured Composites for Electronic and Photocatalytic Applications.

An efficient and environmentally friendly combustion technique was employed to produce ZnO nanopowders with different Eu concentrations (from 0.001 g to 5 g). The structural morphology of the Eu2O3-ZnO nanocomposites was examined using XRD, SEM, and infrared spectroscopy (FT-IR). In addition, UV-Vis diffuse reflectance spectroscopy was also used to investigate the effects of europium (Eu) dopant on the optical behaviors and energy bandgaps of nano-complex oxides. The photocatalytic degradation efficiency of phenol and methylene blue was investigated using all the prepared Eu2O3-ZnO nanostructured samples. Photocatalytic effectiveness increased when europium (Eu) doping ratios increased. After adding moderate Eu, more hydroxyl radicals were generated over ZnO. The best photocatalyst for phenol degradation was 1 percent Eu2O3-ZnO, while it was 0.5 percent Eu2O3-ZnO for methylene blue solutions. The obtained Eu2O3-doped ZnO nanostructured materials are considered innovative, promising candidates for a wide range of nano-applications, including biomedical and photocatalytic degradation of organic dyes and phenol.

Predicting the Kidney Graft Survival Using Optimized African Buffalo-Based Artificial Neural Network.

A variety of receptor and donor characteristics influence long-and short-term kidney graft survival. It is critical to predict the effectiveness of kidney transplantation to optimise organ allocation. This would allow patients to choose the best accessible kidney donor and the optimal immunosuppressive medication. Several studies have attempted to identify factors that predispose to graft rejection, but the results have been contradictory. As a result, the goal of this paper is to use the African buffalo-based artificial neural network (AB-ANN) approach to uncover predictive risk variables related to kidney graft. These two feature selection approaches combine to provide a novel hybrid feature selection technique that could select the most important elements to improve prediction accuracy. The feature analysis revealed that clinical features have varied effects on transplant survival. The collected data is processed in both training and testing methods. The prediction model's performance, in terms of accuracy, precision, recall, and F-measure, was examined, and the results were compared with those of other existing systems, including naive Bayesian, random forest, and J48 classifier. The results suggest that the proposed approach can forecast graft survival in kidney recipients' next visits in a creative manner and with more accuracy compared with other classifiers. This proposed method is more efficient for predicting kidney graft survival. Incorporating those clinical tools into outpatient clinics' everyday workflows could help physicians make better and more personalised decisions.

The Photocatalytic Performance of Nd2O3 Doped CuO Nanoparticles with Enhanced Methylene Blue Degradation: Synthesis, Characterization and Comparative Study.

The growth of the textile industry results in a massive accumulation of dyes on water. This enormous rise in pigments is the primary source of water pollution, affecting the aquatic lives and our ecosystem balance. This study aims to notify the fabrication of neodymium incorporated copper oxide (Nd2O3 doped CuO) nanoparticles by combustion method for effective degradation of dye, methylene blue (MB). X-ray diffraction (XRD), Field emission Scanning electron microscopy (FESEM), Zeta potential have been applied for characterization. Photocatalyst validity has been evaluated for methylene blue degradation (MB). Test conditions such as time of contact, H2O2, pH, and photo-Fenton have been modified to identify optimal degradation conditions. Noticeably, 7.5% Nd2O3 doped CuO nanoparticle demonstrated the highest photocatalytic efficiency, up to 90.8% in 80 min, with a 0.0227 min-1 degradation rate. However, the photocatalytic efficiency at pH 10 becomes 99% with a rate constant of 0.082 min-1. Cyclic experiments showed the Nd2O3 doped CuO nanoparticle's stability over repeated use. Scavenge hydroxyl radical species responsible for degradation using 7.5% Nd2O3 doped CuO nanoparticles have been investigated under visible irradiation.

Fabrication and Characterization of Highly Efficient As-Synthesized WO3/Graphitic-C3N4 Nanocomposite for Photocatalytic Degradation of Organic Compounds.

The incorporation of tungsten trioxide (WO3) by various concentrations of graphitic carbon nitride (g-C3N4) was successfully studied. X-ray diffraction (XRD), Scanning Electron Microscope (SEM), and Diffused Reflectance UV-Vis techniques were applied to investigate morphological and microstructure analysis, diffused reflectance optical properties, and photocatalysis measurements of WO3/g-C3N4 photocatalyst composite organic compounds. The photocatalytic activity of incorporating WO3 into g-C3N4 composite organic compounds was evaluated by the photodegradation of both Methylene Blue (MB) dye and phenol under visible-light irradiation. Due to the high purity of the studied heterojunction composite series, no observed diffraction peaks appeared when incorporating WO3 into g-C3N4 composite organic compounds. The particle size of the prepared composite organic compound photocatalysts revealed no evident influence through the increase in WO3 atoms from the SEM characteristic. The direct and indirect bandgap were recorded for different mole ratios of WO3/g-C3N4, and indicated no apparent impact on bandgap energy with increasing WO3 content in the composite photocatalyst. The composite photocatalysts' properties better understand their photocatalytic activity degradations. The pseudo-first-order reaction constants (K) can be calculated by examining the kinetic photocatalytic activity.

Analyzing the Patient Behavior for Improving the Medical Treatment Using Smart Healthcare and IoT-Based Deep Belief Network.

Patient behavioral analysis is a critical component in treating patients with a variety of issues, with head trauma, neurological disease, and mental illness. The analysis of the patient's behavior aids in establishing the disease's core cause. Patient behavioral analysis has a number of contests that are much more problematic in traditional healthcare. With the advancement of smart healthcare, patient behavior may be simply analyzed. A new generation of information technologies, particularly the Internet of Things (IoT), is being utilized to transform the traditional healthcare system in a variety of ways. The Internet of Things (IoT) in healthcare is a crucial role in offering improved medical facilities to people as well as assisting doctors and hospitals. The proposed system comprises of a variety of medical equipment, such as mobile-based apps and sensors, which is useful in collecting and monitoring the medical information and health data of patient and interact to the doctor via network connected devices. This research may provide key information on the impact of smart healthcare and the Internet of Things in patient beavior and treatment. Patient data are exchanged via the Internet, where it is viewed and analyzed using machine learning algorithms. The deep belief neural network evaluates the patient's particulars from health data in order to determine the patient's exact health state. The developed system proved the average error rate of about 0.04 and ensured accuracy about 99% in analyzing the patient behavior.

Effect of CuO and Graphene on PTFE Microfibers: Experimental and Modeling Approaches.

The surface of pure polytetrafluoroethylene (PTFE) microfibers was modified with ZnO and graphene (G), and the composite was studied using ATR-FTIR, XRD, and FESEM. FTIR results showed that two significant bands appeared at 1556 cm-1 and 515 cm-1 as indications for CuO and G interaction. The SEM results indicated that CuO and G were distributed uniformly on the surface of the PTFE microfibers, confirming the production of the PTFE/CuO/G composite. Density functional theory (DFT) calculations were performed on PTFE polymer nanocomposites containing various metal oxides (MOs) such as MgO, Al2O3, SiO2, TiO2, Fe3O4, NiO, CuO, ZnO, and ZrO2 at the B3LYP level using the LAN2DZ basis set. Total dipole moment (TDM) and HOMO/LUMO bandgap energy ΔE both show that the physical and electrical characteristics of PTFE with OCu change to 76.136 Debye and 0.400 eV, respectively. PTFE/OCu was investigated to observe its interaction with graphene quantum dots (GQDs). The results show that PTFE/OCu/GQD ZTRI surface conductivity improved significantly. As a result, the TDM of PTFE/OCu/GQD ZTRI and the HOMO/LUMO bandgap energy ΔE were 39.124 Debye and ΔE 0.206 eV, respectively. The new electrical characteristics of PTFE/OCu/GQD ZTRI indicate that this surface is appropriate for electronic applications.

Numerical and Thermal Investigation of Magneto-Hydrodynamic Hybrid Nanoparticles (SWCNT-Ag) under Rosseland Radiation: A Prescribed Wall Temperature Case.

Thermal heat generation and enhancement have been examined extensively over the past two decades, and nanofluid technology has been explored to address this issue. In the present study, we discuss the thermal heat coefficient under the influence of a rotating magneto-hydrodynamic hybrid nanofluid over an axially spinning cone for a prescribed wall temperature (PWT) case. The governing equations of the formulated problem are derived by utilizing the Rivlin-Ericksen tensor and boundary layer approximation (BLA). We introduce our suppositions to transform the highly non-linear partial differential equations into ordinary differential equations. The numerical outcomes of the problem are drafted in MATLAB with the of help the boundary value problem algorithm. The influences of several study parameters are obtained to demonstrate and analyze the magneto-hydrodynamic flow characteristics. The heat and mass transfer coefficients increase and high Nusselt and Sherwood numbers are obtained with reduced skin coefficients for the analyzed composite nanoparticles. The analyzed hybrid nanofluid (SWCNT-Ag-kerosene oil) produces reduced drag and lift coefficients and high thermal heat rates when compared with a recent study for SWCNT-MWCNT-kerosene oil hybrid nanofluid. Maximum Nusselt (Nu) and Sherwood (Sh) numbers are observed under a high rotational flow ratio and pressure gradient. Based on the results of this study, we recommend more frequent use of the examined hybrid nanofluid.

The Effect of ZnO, MgO, TiO2, and Na2O Modifiers on the Physical, Optical, and Radiation Shielding Properties of a TeTaNb Glass System.

Novel glass samples with the composition 75TeO2-5Ta2O5-15Nb2O5-5x (where x = ZnO, MgO, TiO2, or Na2O) in mole percent were prepared. The physical, optical, and gamma radiation shielding properties of the glass samples were studied over a wide energy spectrum ranging between 0.015 and 20 MeV. The glasses' UV-vis spectra were utilized to evaluate the optical energy gap and refractive index. Glass samples had a refractive index ranging from 2.2005 to 2.0967. The results showed that the sample doped with zinc oxide (ZnO) recorded the highest density (ρglass), molar polarizability (αm), molar refraction (Rm), refractive index (n), and third-order nonlinear optical susceptibility (χ3) and the lowest optical energy gap (Eopt) among the samples under investigation. When comparing the current glass system with various standard glass shielding materials, the prepared glass system showed superior shielding performance at energies ranging between 40 and 85 keV. These findings indicate that the prepared glass systems can be used in diagnostic X-rays, especially in dental applications.

Agrawal Axisymmetric Rotational Stagnation-Point Flow of a Water-Based Molybdenum Disulfide-Graphene Oxide Hybrid Nanofluid and Heat Transfer Impinging on a Radially Permeable Moving Rotating Disk.

The hybrid nanofluid has sparked new significance in the industrial and engineering sectors because of their applications like water heating in solar and analysis of heat exchanger surfaces. As a result, the current study emphasizes the analysis of heat transfer and Agrawal axisymmetric flow towards a rotational stagnation point incorporated via hybrid nanofluids imposing on a radially permeable shrinking/stretching rotating disk. The leading partial differential equations are refined into ordinary differential equations by using appropriate similarity variables. The bvp4c solver in MATLAB is then employed to solve the simplified system numerically. The current numerical procedure is adequate of generating double solutions when excellent initial guesses are implemented. The results show that the features of fluid flow along with heat transfer rate induced by hybrid nanofluid are significantly influenced. The Nusselt number and the tendency of the wall drag force can be improved as the concentration of nanoparticles and the suction factor are increased. Moreover, the results of the model have been discussed in detail for both solution branches due to the cases of rotating disk parameter as well as non-rotating disk parameter. Therefore, an extraordinary behavior is observed for the branch of lower solutions in the case of rotating disk parameter. In addition, the shear stress in the radial direction upsurges for the first solution but declines for the second solution with higher values of suction. Moreover, the rotating parameter slows down the separation of the boundary layer.

Optical and radiation shielding characteristics of tellurite glass doped with different rare-earth oxides.

Shielding glass materials doped with heavy metal oxides show an improvement in the effectiveness of the materials used in radiation shielding. In this work, the photon shielding parameters of six tellurite glass systems doped with several metal oxides namely, 70TeO2-10P2O5- 10ZnO- 5.0PbF2- 0.0024Er2O3- 5.0X (where X represents different doped metail oxides namely, Nb2O5, TiO2, WO3, PbO, Bi2O3, and CdO) in a broad energy spectrum, ranging from 0.015 MeV to 15 MeV, were evaluated. The shielding parameters were calculated using the online software Phy-X/PSD. The highest linear and mass attenuation coefficients recorded were obtaibed from the samples containing bismuth oxide (Bi2O3), and the lowest half-value layer and mean free path were recorded among the other samples. Furthermore, the shielding effectiveness of tellurite glass systems was compared with commercial shielding materials (RS-369, RS-253 G18, chromite, ferrite, magnetite, and barite). The optical parameters viz, dispersion energy, single-oscillator energy, molar refraction, electronic polarizability, non-linear refractive indices, n2, and third-order susceptibility were measured and reported at a different wavelength. Bi2O3 has a strong effect on enhancing the optical and shielding properties. The outcome of this study suggests the potential of using the proposed glass samples as radiation-shielding materials for a broad range of imaging and therapeutic applications.