Atomic Weight Research Articles

Many-Body Function Corrected Neural Network with Atomic Attention (MBNN-att) for Molecular Property Prediction.

Recent years have seen a surge of machine learning (ML) in chemistry for predicting chemical properties, but a low-cost, general-purpose, and high-performance model, desirable to be accessible on central processing unit (CPU) devices, remains not available. For this purpose, here we introduce an atomic attention mechanism into many-body function corrected neural network (MBNN), namely, MBNN-att ML model, to predict both the extensive and intensive properties of molecules and materials. The MBNN-att uses explicit function descriptors as the inputs for the atom-based feed-forward neural network (NN). The output of the NN is designed to be a vector to implement the multihead self-attention mechanism. This vector is split into two parts: the atomic attention weight part and the many-body-function part. The final property is obtained by summing the products of each atomic attention weight and the corresponding many-body function. We show that MBNN-att performs well on all QM9 properties, i.e., errors on all properties, below chemical accuracy, and, in particular, achieves the top performance for the energy-related extensive properties. By systematically comparing with other explicit-function-type descriptor ML models and the graph representation ML models, we demonstrate that the many-body-function framework and atomic attention mechanism are key ingredients for the high performance and the good transferability of MBNN-att in molecular property prediction.

Solar to Thermal Energy Conversion Potential of Carbon Nanotubes Modified Copper Oxide Nanocomposite Thin Film Solar Selective Absorbers

AbstractCarbon nanotubes modified copper oxide nanocomposite (CNTs–CuO NC) selective absorbers were prepared through a sol‐gel method by varying weight percentage of CNTs and coated on aluminum (Al) substrates using a dip coating technique to form thin films (TFs). The surface morphology of CNTs–CuO NC TF examined by scanning electron microscopy disclosed linear arrangement of CNTs–CuO NC TF with average particle diameter of 200±30 nm. The X‐ray diffractometer analysis of the CNTs–CuO NC TF revealed the presence of CuO in monoclinic crystal structure. Moreover, the X‐ray diffractometer analysis disclosed good crystalline quality of the CNTs–CuO NC TF and average crystallite size of the CuO and CNTs–CuO NC TF was found to be 69.38 and 85.94 nm, respectively. The energy dispersive X‐ray spectrum of CNTs–CuO NC TF ascertained the presence of Cu, O and C elements with atomic weight proportion of 71.07, 21.61 and 7.32 %, respectively. The functional groups investigation by FTIR spectroscopy exhibited distinct spectral features of CNTs and the peaks observed at 516.78 and 588.70 cm−1 correspond to the characteristic vibrations of metal‐oxygen (M−O) bond that indicates the presence of CuO in the hybrid CNTs‐CuO NC TF. The optical property of the CNTs–CuO NC TF with CNTs weight proportion of 0.5 % inspected through UV‐Vis‐NIR spectroscopy exhibited high solar absorptance and thermal emittance values of 85.9 and 4.3 %, respectively. The observed highest solar selectivity value of 19.98 suggests that the CNTs–CuO NC TF coating can be apparently used as solar selective absorber.

Raman deconvolution, radiation shielding, TL effective and dielectric investigations of Dy3+ doped alumina lead borate glasses

The objective of the current investigation was to create radiation-shielding materials that possess both thermally luminous, and dielectric behaviour. Subsequently, a glass series of Al(20-x)Pb10B70:Dyx materials was fabricated (where, x ≤ 2.5 and 0 ≤ x ≤ 1.5 in increments of 0.1, 0.5, 1, 1.5, 2, and 2.5 mol %). These materials were characterized structurally (utilizing Raman, FT-IR, DTA, SEM, XRD, and EDX), thermoluminescence, and dielectric properties. The SEM and XRD analyses demonstrate vitreous behavior. The EDX analysis provides atomic weight percent values for the chemical components. The glasses' physical properties were assessed, including their molar volume (approximately 37.48 cm3 mol−1) and density (approximately 2.725 gm/cm3). The DTA analyses of glasses indicate that the changes in GTT (approximately 286 °C) and thermal stability (∼0.656) are solely attribute to Dy3+ ions. An assortment of structural vibrations of the test glass are verified through the utilization of FT-IR and Raman analyses. The evaluation of the test glasses' micro-hardness (<5.26 GPa) was conducted utilizing ultrasonic velocities. The RPE (approximately 33.17 %) and MAC (16.9 g/cm3) indicate that the shielding behavior is also function of Dy3+ ions. The TL properties are investigated within the dose range of 5, 10, and 25 kGy of gamma irradiation. The frequency factor (3.025 × 1021 S−1) and A.E. (∼1.766 eV) of the glasses evaluated. The TL behavior of glasses is also noticed as a function of Dy3+ ions. The dielectric properties of the glasses are also analysed. The dielectric parameters such as dielectric constant (7.98), dielectric loss (0.021), ac conductivity (0.671 × 10−8 Ω−1cm−1), and A.E. (1.139 eV) evaluated. The results which include structure, elastic, radiation shielding, thermoluminescence and dialectic studies of Al(20-x)Pb10B70:Dyx glasses suggesting the glasses developed are mechanical hard, TL effective, and serve as radiation shielding dielectric resource.

A recipe for an effective selection of promising candidates for high-temperature superconductors among binary hydrides

Recent research on compressed binary hydrides have unveiled the potential for achieving superconductivity at near-room-temperature. Nevertheless, the available decision-making procedures standing behind the selection of constituent elements that may potentially exhibit high values of critical temperature (Tc) are far from optimal. In other words, a lot of experimental and numerical effort is wasted on exploring unpromising compounds. By conducting a deep study of a database containing over 580 binary hydride superconductors, we were able to observe some interesting relationships between Tc and selected physico-chemical properties of examined compounds. Among studied parameters, the ratio of the sum of the molecular weight of heavier atoms to the total mass of all hydrogen atoms in the chemical formula of hydride (MX/MH) was found to be the most valuable indicator that can help to screen for new promising superconductor candidates. This is because the highest Tc requires the lowest MX/MH ratio. Statistical analysis indicates a 28% chance of finding Tc > 200 K within 0 <MX/MH < 15. It is expected that these findings will not only allow for more efficient use of resources by improving future superconductor candidates selection but also they will accelerate ongoing experimental and numerical research that should bring new exciting discoveries in a much shorter time.

Radiation shielding parameterizations of FeSO4, CuSO4, NiSO4 and ZnSO4 Compounds: using (XRF) technique &amp; Monte Carlo FLUKA approach

The mass attenuation coefficient (MAC) for different sulphate compounds can be estimated by using the Energy Dispersive X-ray Fluorescence (EDXRF), also known as X-ray Fluorescence (XRF) technique. The X-ray photons emitted have different energies depending on incident photon energy, atomic weight, and molecular structure of tested material. The excitation energy of the gamma rays source with 59.53 keV was obtained by using 241Am (40 µci). The (MAC) for sulphate compounds of a different element (Fe, Ni, Cu, Zn) have been calculated by measuring the intensity difference for kα in pure elements and their compounds. The determined results showed that the maximum value for (µm) was in FeSO4. These results are consistent with the theoretical value obtained by the XCOM software in addition to investigating the wide energy response of photon interaction with the introduced compounds using the FLUKA Monte Carlo simulation software. The mass attenuation coefficient (MAC) of these compounds is numerically evaluated in the energy range 0.015-15 MeV using the FLAIR code. The computed (µm) is used to generate significant radiation protection factors such as the linear attenuation coefficient (LAC), half-layer value (HVL), effective (Zeff), and equivalent (Zeq) atomic number. For studying the shielding effectiveness and efficiency, for fast and thermal neutron radiation, the removal cross-section ƩR was given.

The influence of organic molecular rotation on carrier Dynamics: A case of MAPbI3

At room temperature, organic molecules undergo continuous rotation, driven by rotational barriers lower than kBT. However, consensus regarding the impact of organic molecule rotation on carrier dynamics remains elusive, as conventional research methods struggle to distinguish between organic molecule rotation and inorganic frame vibrations. This study successfully achieved the goal of modulating the rotation rate of organic molecules by adjusting the relative atomic mass of nitrogen atoms. In the investigation of carrier dynamics, the rotational rate of organic molecules served as the sole independent variable. The findings indicate that a slower rotation rate correlates with an extended carrier lifetime. This correlation is attributed to the heightened charge separation and reduced motion of nuclei. This research provides valuable insights for prolonging the carrier lifetime of organic–inorganic hybrid perovskites.

Assessment of Heavy Metals Concentrations in River Totowu: Implication for Environmental Health and Management

Heavy metals are metallic elements that have relatively high densities, atomic weights or atomic numbers. The rapid growth of industrialization and population is a leading cause of heavy metal pollution. In the present study, water, sediment and fish from Totowu River located at Ado-odo, Otta in Ogun State were analysed for concentration of five major heavy metals (Cu, Cr, Cd, Co and Pb) using Atomic Absorption spectroscopy (AAS). 0.016-0.030 mg/L, 0.00-0.123 mg/L and 0.078-0.269 mg/L for Cu, Cr and Pb were obtained respectively for water. Sediments gave concentrations of 0.057-0.137 mg/L, 0.00-0.191 mg/L and 0.102-0.578 mg/L for Cu, Cr and Pb respectively. The result for heavy metals analysis of fish gave concentrations of 0.025-0.103 mg/L, 0.00-0.189 mg/L and 0.111-0.602 mg/L for Cu, Cr and Pb respectively. Cadmium and Cobalt were not detected in all the samples. The obtained results showed that average value of Pb were high in sequence from Fish &gt; sediment &gt; water in the study area and are higher than allowed permissible concentration of WHO. The result confirms that Totowu River is contaminated and could be dangerous for human health. Regular monitoring and effective clean-up are therefore recommended.

The lifetime improvement of organic light‐emitting diodes with poly(3,4‐ethylenedioxythiophene) polystyrene sulfonate on indium‐tin‐oxide surface and deuterated dopant in emitting layer

AbstractIn this study, the PEDOT:PSS conductive polymer material was spin‐coated on the ITO surface to improve the surface roughness of the ITO and reduce the spikes on the ITO surface, so as to avoid the burning spots generated in the green organic light emitting diode (OLED) when the voltage was applied to light it up. The OLED emitting is successfully survived. Deuterium atoms (isotopes of hydrogen) with heavier atomic weights can strengthen C‐D bonds, slow down the kinetic rate for unwarranted chemical reactions, and improve the performance and stability of OLEDs. In this study, deuterated D‐Ir (mppy)3 was employed as the dopant in the emitting layer of green OLED to replace the general Ir (mppy)3 to improve the optoelectronic properties and extend the lifetime of green OLED. At a constant voltage of 4 V, the initial luminance and half lifetime of general Ir (mppy)3 doped and deuterated D‐Ir (mppy)3 doped OLEDs are 188.1 cd/m2, 7.2 h and 438.3 cd/m2, 42.8 h, respectively. It is shown that doping the deuterated D‐Ir (mppy)3 material in the emitting layer has the effect of prolonging the lifetime of OLED. Compared with the general Ir (mppy)3, the lifetime of deuterated D‐Ir (mppy)3 doped OLED achieved an extension by 5.9 times.

Electrochemical oxidation of Florfenicol in aqueous solution with mixed metal oxide electrode: Operational factors, reaction by-products and toxicity evaluation

Veterinary antibiotics have become an emerging pollutant in water and wastewater sources due to excess usage, toxicity and resistance to traditional water and wastewater treatment. The present study explored the degradation of a model antibiotic- Florfenicol (FF) using electrochemical oxidation (EO) with Ti–RuO2/IrO2 anode. The anode material was characterized using SEM-EDS studies expressing stable structure and optimal interaction of the neighboring metal oxides with each other. The EDS results showed the presence of Ru, Ir, Ti, O and C elements with 6.44%, 2.57%, 9.61%, 52.74% and 28.64% atomic weight percentages, respectively. Optimization studies revealed pH 5, 30 mA cm−2 current density and 0.05 M Na2SO4 for 5 mg L−1 FF achieved 90% TOC removal within 360 min treatment time. The degradation followed pseudo-first order kinetics. LC-Q-TOF-MS studies revealed six predominant byproducts illustrating hydroxylation, deflourination, and dechlorination to be the major degradation mechanisms during the electrochemical oxidation of FF. Ion chromatography studies revealed an increase in Cl−, F− and NO3− ions as treatment time progressed with Cl− decreasing after the initial phase of the treatment. Toxicity studies using Zebrafish (Danio rerio) embryo showed the treated sample to be toxic inducing developmental disorders such as pericardial edema, yolk sac edema, spinal curvature and tail malformation at 96 h post fertilization (hpf). Compared to control, delayed hatching and coagulation were observed in treated embryos. Overall, this study sets the stage for understanding the effect of mixed metal oxide (MMO) anodes on the degradation of veterinary antibiotic-polluted water and wastewater sources using electrochemical oxidation.

Impact of La2O3 incorporation on the structural, physical, mechanical properties and radiation shielding performance of basalt glasses

This study investigates the influence of La2O3 addition on the structural, physical, and radiation shielding properties of basalt-based glasses. Incorporating varying concentrations of La2O3 (0, 10, 20, 30 wt%) into basalt glasses, we aimed to evaluate the potential of La2O3 in enhancing the material's effectiveness against gamma radiation. Utilizing Ba-133 point radioactive source and Ultra Ge detector, we measured the attenuation parameters in different photon energies (81, 160, 223, 276, 302, 356, and 383 keV). The glasses exhibited an amorphous structure, as confirmed by XRD analysis, with density values ranging from 2.72 to 3.305 g/cm³, increasing with La2O3 content. The microstructural analysis indicated that La3+ ions predominantly integrate into the glass matrix, enhancing the structural integrity without forming separate phase regions. Our findings demonstrate a significant improvement in radiation protection parameters, including mass attenuation coefficients and half-value layers, with higher La2O3 concentrations. These outcomes were also supported by the data obtained for Zeff and EBF values of G1-G4 glasses. The mechanical properties of the glasses were also investigated with the Makishima-Mackenzie model and it was observed that the elastic moduli were also affected by the addition of La2O3. The enhancements observed with La2O3 additions suggest promising avenues for developing advanced shielding materials, combining the inherent advantages of basalt glasses with the high atomic weight and electron density of lanthanum compounds.

Exploring the Trends and Patterns in Periodicity of Elements: from Mendeleev to Modern Periodic Table

Dmitri Mendeleev created the periodic table in 1869, and it has undergone significant modifications to become an essential tool in chemical science today. This abstract provides an informative summary of the evolution of periodic trends and patterns, from Mendeleev's work to the latest complexities in the current periodic table. The first step towards comprehending the periodicity of elements was Mendeleev's periodic table, which he offered as a means of classifying elements according to their atomic weights and chemical behaviours. The periodic table underwent additions and modifications during the ensuing decades as atomic theory and experimental methods advanced. Instead of focusing on atomic weights, the current periodic law is concerned with the precise atomic number. Henry Moseley's discovery of the atomic number altered the elemental positions. This modification allowed for a deeper examination of periodic trends between elements by clarifying elemental relationships. Periodic trend analysis takes into account several characteristics, such as atomic radius, ionisation energy, electron affinity, and electronegativity. This is evident from the fact that each group of elements, ranging from noble gases to alkali metals, has distinct tendencies in both physical and chemical properties. We gathered the necessary materials for this review from a variety of reliable sources, including physical chemistry by K. K. Sharma, inorganic chemistry by J. D. Lee, and other published works. In conclusion, Mendeleev's table's evolution to its current state demonstrates that scientists have been addressing the issue for many generations. The periodic table is still a vital tool for classifying and evaluating the wide range of elements and their characteristics, although there are still many uncharted territories in chemistry. Keywords: electronic configuration, group analysis, periodic trend, periodicity, atomic number, and quantum physics.

Unusually high thermal conductivity in suspended monolayer MoSi2N4

Two-dimensional semiconductors with high thermal conductivity and charge carrier mobility are of great importance for next-generation electronic and optoelectronic devices. However, constrained by the long-held Slack’s criteria, the reported two-dimensional semiconductors such as monolayers of MoS2, WS2, MoSe2, WSe2 and black phosphorus suffer from much lower thermal conductivity than silicon (~142 W·m–1·K–1) because of the complex crystal structure, large average atomic mass and relatively weak chemical bonds. Despite the more complex crystal structure, the recently emerging monolayer MoSi2N4 semiconductor has been predicted to have high thermal conductivity and charge carrier mobility simultaneously. In this work, using a noncontact optothermal Raman technique, we experimentally measure a high thermal conductivity of ~173 W·m–1·K–1 at room temperature for suspended monolayer MoSi2N4 grown by chemical vapor deposition. First-principles calculations reveal that such unusually high thermal conductivity benefits from the high Debye temperature and small Grüneisen parameter of MoSi2N4, both of which are strongly dependent on the high Young’s modulus induced by the outmost Si-N bilayers. Our study not only establishes monolayer MoSi2N4 as a benchmark 2D semiconductor for next-generation electronic and optoelectronic devices, but also provides an insight into the design of 2D materials for efficient heat conduction.

A physics-and-data co-driven material design strategy for multicomponent diboride ceramics

The vast chemical composition space of multicomponent ceramics provides opportunity for regulating their properties and performances. Other than trial-and-error and screening, a physics-and-data co-driven material design strategy was reported to efficiently explore chemical composition space through establishing prediction model between physical properties and chemical composition via physics-guided data mining method. Firstly, causal and correlative relationships were discriminated according to physicochemical knowledge. Secondly, ensemble features such as chemical formula and chemical bond were digitized by constructing descriptors for crystalline solids with atomic features including atomic weight and radius contained in the Periodic Table of elements. Finally, quantitative causal relations between material structure/properties and ensemble descriptors were mined out of small dataset using a least square regression method, on which physical prediction model established therefore for forward predicting structure/properties and inverse designing chemical composition. Choosing diboride ceramics as a case, those causal analytic relations of composition-structure and composition-property were successfully derived and illustrated to predict the value of structure and properties accompanying with quantitative relation between chemical pressure and chemical bonding ensemble descriptors. This method bridges the connection between atomic features and macroscopic properties via ensemble descriptors, which significantly accelerates the discovery of new materials.

PointGAT: A Quantum Chemical Property Prediction Model Integrating Graph Attention and 3D Geometry.

Predicting quantum chemical properties is a fundamental challenge for computational chemistry. While the development of graph neural networks has advanced molecular representation learning and property prediction, their performance could be further enhanced by incorporating three-dimensional (3D) structural geometry into two-dimensional (2D) molecular graph representation. In this study, we introduce the PointGAT model for quantum molecular property prediction, which integrates 3D molecular coordinates with graph-attention modeling. Comparison with other current models in molecular prediction tasks showed that PointGAT could provide higher predictive accuracy in various benchmark data sets from MoleculeNet, including ESOL, FreeSolv, Lipop, HIV, and 6 out of 12 tasks of the QM9 data set. To further examine PointGAT prediction of quantum mechanical (QM) energies, we constructed a C10 data set comprising 11,841 charged and chiral carbocation intermediates with QM energies calculated at the DM21/6-31G*//B3LYP/6-31G* levels. Notably, PointGAT achieved an R2 value of 0.950 and an MAE of 1.616 kcal/mol, outperforming even the best-performing graph neural network model with a reduction of 0.216 kcal/mol in MAE and an improvement of 0.050 in R2. Additional ablation studies indicated that incorporating molecular geometry into the model resulted in markedly higher predictive accuracy, reducing the MAE value from 1.802 to 1.616 kcal/mol. Moreover, visualization of PointGAT atomic attention weights suggested its predictions were interpretable. Findings in this study support the application of PointGAT as a powerful and versatile tool for quantum chemical property prediction that can facilitate high-accuracy modeling for fundamental exploration of chemical space as well as drug design and molecular engineering.

The effect of the number of sulfonic acids in polysiloxanes as fillers for polymer electrolyte membranes in energy storage applications

A series of sulfonic acid-functionalized polysiloxanes (MASFPs) that can be used to reduce the cost and improve the properties of proton exchange membranes (PEMs) by acting as fillers have been synthesized. In this paper, we describe the synthesis of MASFPs with varying numbers of sulfonic acid groups with the aid of mercaptoethanol. An array of analytical techniques were employed to characterize the synthesized MASFPs. The broad peak observed in the X-ray diffraction pattern of MASFPs between 2θ = 15–25° signifies their amorphous characteristics. Analyses by infrared spectroscopy also identify MASFPs that contain stretching vibrations for –SO3H, –CH2, and Si–O– group. The thermogravimetric analysis demonstrates the thermal stability of these MASFPs. The surface morphology analysis of the MASFPs using FESEM and HRTEM revealed the presence of spherical particles that exhibited significant aggregation and distortion. By employing X-ray photoelectron spectroscopy (XPS) to determine the atomic weight percentage of sulfur present in the MASFPs, the number of sulfonic acids contained within was verified. The sulfur content of MASFPs is determined by XPS to be as follows: MASFP-4 > MASFP-3 > MASFP-2 > MASFP-1. The presence of Q4, Q3, T3, and T2 signals, as determined by 29Si MAS NMR analysis, confirms the polysiloxane formation. Preliminary studies of the composite membrane prepared using the MASFPs with perfluorosulfonic acid (PFSA:MASFP in 75:25 ratio) exhibited superior ionic conductivity (0.102 S/cm) and ion-exchange capacity (1.16 meq/g) in comparison to the commercial Nafion membrane. Overall, using a mercaptoethanol-assisted process to synthesize sulfonic acid functionalized polysiloxanes is an excellent way to increase the incorporation of sulfonic acids and it can be applied to the synthesis of various other inorganic nanofillers.

High entropy pyrochlore (La0.3Gd0.3Ca0.4)2(Ti0.2Zr0.2Hf0.2Nb0.2Ta0.2)2O7 ceramic with amorphous-like thermal conductivity for environmental/thermal barrier coating applications

Low thermal conductivity and excellent mechanical strength are essential to pyrochlore A2B2O7 ceramic for environmental/thermal barrier coating applications. To collaboratively tailor the mechanical and thermal properties of A2B2O7 ceramic, a novel high entropy pyrochlore ceramic (La0.3Gd0.3Ca0.4)2(Ti0.2Zr0.2Hf0.2Nb0.2Ta0.2)2O7 with significant atomic radius and mass fluctuation is proposed by simultaneously introducing various elements with different valence states at A and B cation sites. The as-synthesized (La0.3Gd0.3Ca0.4)2(Ti0.2Zr0.2Hf0.2Nb0.2Ta0.2)2O7 exhibits enhanced fracture toughness (1.68 MPa m1/2), amorphous-like low thermal conductivity (1.45 W m–1 K–1 at 900 °C) and matched thermal expansion coefficient (9.0 × 10–6 K–1 at 1200 °C) with Al2O3/Al2O3 CMCs. The extensive misfits in atomic weight, ionic radius among the substitutional cations in combination with the intrinsic oxygen vacancies in the anion sublattice play significant roles in the thermal conductivity reduction of (La0.3Gd0.3Ca0.4)2(Ti0.2Zr0.2Hf0.2Nb0.2Ta0.2)2O7 ceramic. The combination of outstanding mechanical and thermal properties indicates that this type of material has a good application prospect for environmental/thermal barrier coatings.

Investigation of the hydrothermal carbonization process of furan compounds derived from cellulose using molecular dynamics

The conversion of biomass, such as cellulose, into carbonaceous materials by hydrothermal carbonization (HTC) has great potential as an energy source. This study was conducted to investigate the effects of temperature, water, and reactants on product distribution during the HTC process. The carbonization reaction mechanism was determined using the ReaxFF method, and the results showed that high temperature accelerated the HTC charring process. Although the rate of reactant polymerization increased at high temperatures, this also led to an increase in the decomposition of gaseous products. Simulation results showed that water played a dual role as both a solvent and reactant in HTC; this role hindered the formation of certain carbon-containing gases, which in turn facilitated the HTC process. It was also observed that 5-hydroxymethylfurfural (HMF) and furfural did not interact, but furfural was converted at a faster rate. At 2200 K, HMF polymerized within 3000 ps to form an insoluble polymer with considerable molecular weight. Based on the formation of the polymer, it was evident that reactive small molecule compounds continued to participate in polymerization. An aromatization reaction occurs during polymerization, leading to the formation of stable fragments with high aromaticity; therefore, polymerization and aromatization reactions are the two fundamental processes driving carbonation reactions. These processes give rise to the production of insoluble polymers characterized by an amorphous network structure and high aromaticity, and polymers with atomic weights exceeding 1000 can be formed under suitable conditions. The results indicate that it is relatively simple to study the HTC mechanism using molecular dynamics methods.

Room temperature ferromagnetism in undoped and Fe doped Zn3P2 nanoparticles: Structural, optical and magnetic properties

In the current study, the structural, optical, and magnetic characteristics of Fe-doped Zn3P2 nanoparticles prepared by the solid-state reaction technique with various concentrations of Fe (x = 0.00, 0.02, 0.04, 0.06, and 0.08) were investigated. Studies using X-ray diffraction (XRD) verified that all of the produced samples had a tetragonal structure without any other phase, and that the lattice parameters increased (a = 8.090 Å, c = 11.421 Å to a = 8.120 Å, c = 11.499 Å) as the amount of dopant increased. The scanning electron microscopy (SEM) performed on the sample demonstrates that the grain size is almost spherical. The size of agglomerations slightly increases with increasing dopant concentration. The results of an energy dispersive X-ray analysis (EDAX) are almost exactly what was anticipated for the atomic weight ratios. The optical bandgap of the samples went from being 1.406 eV to being 1.453 eV when the dopant concentration was raised. When excited at wavelengths of 210 nm and 240 nm, rather than 307 nm, very intensity Photoluminescence (PL) emission spectra were detected in all of the samples. Vibrating sample magnetometer (VSM) verified that magnetic moment is found to increase (0.08829 emu/g to 0.23125 emu/g) with increase of dopant concentration from 0.02 to 0.08.

Photocatalytic Degradation of Acid Blue 25 Dye in Wastewater by Zinc Oxide Nanoparticles

This study investigates the photocatalytic degradation of Acid Blue Dye using zinc oxide nanoparticles synthesized from Senna siamea flower extracts (ZnO-S.S.). The synthesized nanoparticles were investigated using Transmission Emission Spectroscopy (TEM) and Scanning Electron Microscope (SEM), which made it possible to reveal the spherical shape of ZnO-S.S. nanoparticles. Themogravimetric Analysis – Differential Thermal Analysis (TGA-DTA) revealed high thermal stability of ZnO-S.S. with an insignificant weight loss as temperature increases from 600 °C to 846.9 °C. While Energy Dispersive X-ray analysis (EDX) reveals the elemental composition and atomic weight percentage as C (4.8%), O (11%), S (6%) and Zn (78.2%). The synthesized nanoparticles ZnO-S.S. used to degrade Acid Blue dye contaminated waste water under visible light irradiation. Exhibits an optimum degradation efficiency of 99% achieved in 150 minutes using a catalyst dosage of 150 mg at an initial acid blue concentration of 10 mg/L. The degradation process best conformed to the pseudo first order kinetics pathway. In conclusion the study established that the synthesized catalyst exhibits good efficiency and utility in degrading dye contaminated wastewater. However, further studies are recommended on the influence of other indicators such as light intensity, temperature and pH on the degradation process.

The origin of anomalous mass-dependence of thermal conductivity in Janus XBAlY (X = Se, S, Te; Y = S, Se, O; X ≠ Y) monolayers

Owing to the unique asymmetric geometry, Janus monolayer compounds exhibit various exotic thermal properties and have promising applications in thermal management. In this study, we combine machine learning potentials and the phonon Boltzmann transport equation to perform a comparative study of the thermal transport properties in Janus XBAlY (X = Se, S, Te; Y = S, Se, O; X ≠ Y) monolayers. Our findings unveil a thermal conductivity (κp) ranking as SeBAlS &amp;gt; TeBAlO &amp;gt; SBAlSe, contradicting the conventional expectation that a higher κp is typically observed when the average atomic mass is smaller. At room temperature, the κp of SeBAlS is 174 Wm−1 K−1, which is 4.8 times that of SBAlSe when considering three-phonon scattering processes. Moreover, the consideration of four-phonon scatterings does not alter such ranking. The anomalous κp phenomenon was explained through a detailed analysis of the phonon–phonon scattering mechanism, phonon bandgap, phonon anharmonicity, and chemical bond strength. This study highlights the intricate relationship between atomic mass, bonding characteristics, and thermal properties, offering insights for designing Janus materials with tailored thermal conductivity.