Search

In this study, NiFe2O4, ZnFe2O4, and MgFe2O4 catalysts are utilized to decompose plastic into hydrogen gas, liquids, and carbon nanotubes. Ferrite nanoparticles worked as a catalyst and heat susceptors for microwaves. MgFe2O4 catalyst resulted in highly structured carbon residue with fewer impurities than other catalysts. The oil yield of 13.5, 14, and 9.5 wt. % was obtained with NiFe2O4, ZnFe2O4, and MgFe2O4, respectively. Similarly, gas evolution was about 14, 13, and 12.5 wt. %, respectively. MgFe2O4 displayed superior H2 production efficiency of 90 % compared to the other two catalysts. These findings suggest high activity of MgFe2O4 catalyst compared to NiFe2O4 and ZnFe2O4 catalysts. This catalyst also showed stronger magnetic characteristics and reactivity. [ABSTRACT FROM AUTHOR]

Requirements elicitation is critical phase of software development that involve direct communication of clients and vendors. In global software development (GSD), importance of requirements elicitation becomes more critical due to geographical distance. The aim of this research is to design and implement requirement elicitation model (REM) where GSD organization can evaluate their organizations and can classify their level of implementation where organization lies. Systematic literature review (SLR) was conducted for the identification of critical success factors (CSFs) from a sample of 70 research articles. Furthermore, the identified CSFs are organized into five levels based on Capability Maturity Model Integration (CMMI) and Software Outsourcing Vendors' Readiness Model (SOVRM). A second SLR was conducted for identifying all possible practices for the implementation of CSFs. To validate the findings of SLR and to find more practices in the view of industrial practitioners for the identified CSFs, a questionnaire survey was conducted in the GSD organizations in which 35 experts, from different countries, contributed. For REM evaluation, we have conducted two case studies. The outcome analysis after conducting case studies confirms that our assessment framework is easier to understand, apply, and successfully critic the strengths and weaknesses of organizations during requirements elicitation in GSD. [ABSTRACT FROM AUTHOR]

Requirements prioritization is giving priority to software requirements on the basis of its importance. The current research paper addresses the importance and limitations of existing research on requirements prioritization. A lot of requirements prioritization techniques are presented by authors, but these techniques have certain limitations. Not all techniques are either applied or suitable to prioritize all types of requirements. Similarly, in these techniques, only few are scalable for large size requirements. The objective of the current research is to identify all possible software requirements prioritization techniques and to show the suitability of these techniques to prioritize different types and sizes of requirements. To achieve research objectives, a systematic literature review (SLR) is carried out. In conducting SLR, planned protocol is designed, which include all the necessary steps necessary for SLR process. As a result of SLR, 60 primary studies were selected for data extraction as a result of SLR. Outcome of SLR shows that not all techniques are scalable to prioritize any size requirements. Also, there are few techniques found that are either applied on all types of requirements or not suitable to prioritize all types of requirements as these techniques are specifically designed for particular types of requirements. [ABSTRACT FROM AUTHOR]

Requirements collection is difficult and a critical phase of software development life cycle, in particular in a global software development (GSD) environment. In GSD, clients and vendors are physically separated such that there exist challenges such as lack of face‐to‐face communication, language differences, culture variation, and time zone differences. The objective of current research is to identify critical challenges of requirement engineering in GSD. There is no work done yet to empirically analyze all possible challenges via questionnaire survey from software industries. This research paper empirically investigates and analyze the identified challenges from systematic literature review (SLR) based on a questionnaire survey. For this purpose, 50 respondents from different countries are organized. From this research, 13 challenges during requirements implementation in the context of GSD have been identified previously via SLR. These challenges were then evaluated using an empirical approach of questionnaire survey. The results from respondents were analyzed based on type of respondents, level of experience of respondents, and from client–vendor perspective. Finally, the challenges were prioritized based on its frequency of occurrences from the SLR and the questionnaire survey. The relationships between the challenges and the survey results were evaluated using the Spearman's correlation coefficient. The results produced a 0.835 Spearman's correlation coefficient at significance level ρ = 0.000, which showed a strong positive correlation between the outcome of SLR and survey with no significant difference. The implication of this research work lies in both fundamental and practical perspective. The prioritized set of challenges was provided based on SLR, and questionnaire survey acts as a knowledge base for both researchers and industrial practitioners. This work will help researchers to identify challenges in GSD projects or other software engineering areas. [ABSTRACT FROM AUTHOR]

Solar energy is a clean and sustainable source of power generation. There are various industrial and domestic applications of Solar Air Heaters (SAHs), but their low thermal efficiency poses a challenge. To improve thermal efficiency, a novel‐angled corrugated jet‐impinging channel has been proposed for the absorbing plate of SAHs. A numerical study has been performed for four different arrangements of jets, i.e., single circular, single square, 2 × 2 square, and 3 × 3 square jet array with four channels, i.e., 30°, 45°, 60°, and 90° corrugated over the Reynolds number range of 1600–2700 for the jet to target plate range of 4.9–15. It is observed that multiple jets impinging increases the heat transfer significantly. The optimization has been performed by instigating the parametric study. Flow and thermal profiles are studied. The 45° corrugated target plate with 3 × 3 multiple jet impingement, 4.9 jet‐to‐target plate distance, and 2700 Reynolds number is chosen to have the best thermal efficiency. A Thermal Performance Factor of around 8 was achieved as compared to the base case. [ABSTRACT FROM AUTHOR]

The current quantum mechanical study is focused on the fabrication of eight helicene‐phenylamine‐based molecules (MPAM1–MPAM8) to investigate their photovoltaic (PV) and optoelectronic properties for photovoltaic cells (PVCs). The outcomes revealed that fabricated chromophores showed deeper highest occupied molecular orbital levels, higher solubility, low exciton binding energy, greater hole mobility with low band gap energy than the model compound (MPAR). Moreover, the reorganization energy values interpret that newly fabricated compounds possess high charge mobility compared to the representative molecule (MPAR) which encourages their usage as HTM in PSCs. All the freshly designed molecules revealed greater estimated open circuit voltage values contrasted to the reference molecule (MPAR) which ensures their prominent working efficacy. The results signify the competence of this strategic approach, paving a new path for the fabrication of hole transport material (HTM) for perovskite solar cells (PSCs) and donor molecules for organic solar cells (OSCs). [ABSTRACT FROM AUTHOR]

Herein, the optoelectronic, structural, thermoelectric, and elastic features of halide double perovskites (HDPs) Cs2XInCl6 (X = Ag, Na) are examined by using full‐potential linearized augmented plane wave (FP‐LAPW) technique. The generalized gradient approximation (GGA) and Tran–Blaha modified Becke–Johnson (TB‐mBJ) potential are employed to figure out the features of the mentioned compounds. The computed values of direct band gaps (Eg) for Cs2AgInCl6 and Cs2NaInCl6 compounds are 2.52 and 5.24 eV, correspondingly. The stability of perovskites is confirmed in terms of formation energy ΔHf, tolerance factor (τ), and octahedral factor. Furthermore, optical properties analysis demonstrates that the studied compounds exhibit conductivity and absorptivity across a broad range of incident photon energy with minimum R(ω). Moreover, outcomes of elastic parameters display isotropic and ductile nature for both materials. Thermoelectric (TE) properties like thermal conductivity (k/τ), power factor (PF), electrical conductivity (σ/τ), and Seebeck coefficient (S) are also calculated by utilizing BoltzTrap code. Cs2NaInCl6 attains the maximum value of ZT (0.76) with PF of 0.42. Computed TE and optical parameters indicate that Cs2XInCl6 (X = Ag, Na) are promising for usages in solar absorbing and energy conversion devices. [ABSTRACT FROM AUTHOR]

Herein, the substitution of Mn in SrTiO3 is presented as an effective approach to develop functional ferromagnets with spin‐polarized semiconductive band dispersions. The task is performed with the full‐potential linearized augmented planewave (FP‐LAPW) approach based on density functional theory (DFT) as coded in WIEN2k. Exchange and correlation effects are taken into account using generalized gradient approximation (GGA). The strong hybridization between O‐2p and Mn‐3d is accountable for the origin of the semiconductive ferromagnetic ground state in Sr1−xMnxTiO3 (x = 12.5%, 25%, 50%, and 75%). Increase in Mn content in SrTiO3 crystal causes a significant increase in total magnetic moment values. The optical behavior is investigated by computing refractive index, optical conductivity, dielectric constant, absorption coefficient, and reflectivity within 0–10 eV energy range. Mn‐doped SrTiO3 shows maximum absorption in the ultraviolet region. The computed physical characteristics suggest a potential usage of Sr1−xMnxTiO3 in optoelectronic and magnetic devices. [ABSTRACT FROM AUTHOR]

The optoelectronic and magnetic features of La1−xVxAlO3 (x = 12.5, 25, 50, 75%) perovskites are investigated within density functional theory (DFT) using generalized gradient approximation by Perdew–Burke–Ernzerhof (PBE–GGA). The effect of different percentages of vanadium (V) substitution on the properties of LaAlO3 is studied and stability is confirmed through formation energies. The spin‐polarized band structure of La1−xVxAlO3 (x = 12.5, 25, 50, 75%) elucidates their half‐metallic ferromagnetic character. Furthermore, the optical performance of the given compounds is explored by optical parameters like dielectric function, optical conductivity, refractive index, reflectivity, absorption, and extinction coefficients. The obtained results make these compounds suitable for optoelectronic applications. It is observed that the determined magnetic moment in La1−xVxAlO3 is mainly due to the V‐3d states. The regulated reduction in bandgap (Eg) with the upsurge of V doping and half‐metallic ferromagnetic nature makes them appropriate for spintronic and magnetic devices. [ABSTRACT FROM AUTHOR]

Water constitutes ≈70–90% of the organism's body by mass and is highly important for its survival. Water contains a variety of chemical contaminants introduced by various sectors, resulting in contamination that has a direct impact on the ecosystem. Various approaches are in practice to tackle these issues. Among these, semiconductor photocatalysis appears to be the cutting‐edge technology for the degradation of wastewater contaminants. Herein, the fabrication of Fe3O4−SiO2 nanocomposite via facile co‐precipitation and Stober methods are reported. Various characterization techniques are employed for the structural elucidation, morphology, crystallinity, and stability of the as‐prepared composite. The nanocomposite is employed in catalytic and photocatalytic applications toward the removal of methylene blue (MB) and methyl orange (MO) dyes from a comparative perspective. It is observed that the composite can remove about 93% of MB and 51% of MO within 7 and 6 h, respectively. These findings indicate that the nanocomposite has a higher MB removal effectiveness than the MO. This trend can be accredited to the difference in the chemical structure of both dyes. The nanocomposite is also evaluated for antioxidant and antileishmanial activity, and it is shown to be quite effective even at very low concentrations. [ABSTRACT FROM AUTHOR]

Density functional theory (DFT) simulations are performed to explore the physical features of Dy2MgS4 and Er2MgS4. Local density approximation with Hubbard potential (LDA + U) functional is utilized to examine the magnetic and electronic features. Half metallic ferromagnetic (HMF) behavior is confirmed by the spin‐resolved density of states (DOS) and band structure (BS) plots. Spin‐resolved BS and DOS show that Dy2MgS4 and Er2MgS4 for spin‐down are metallic, whereas both compounds in spin‐up show semiconductor nature with the bandgaps of 1.731 and 3.081 eV for Dy2MgS4 and Er2MgS4, correspondingly. Both compounds also feature exchange energies and crystal field splitting, indicating the magnetic characteristics. The estimated magnetic moments of X2MgS4 (X = Dy, Er) are 20μB and 12μB, correspondingly, also revealed by spin‐polarized magnetic density. Optical properties such as refractive index n(ω), absorption coefficient α(ω), dielectric constant ε(ω)$\epsilon \left(\right. \omega \left.\right)$, reflectivity R(ω)$\omega \left.\right)$, extinction coefficient k(ω), and optical conductivity σ(ω) are also explored. The optical bandgaps for MgX2S4 (X = Dy, Er) are 1.70 and 1.51 eV, respectively; it shows that both are transparent to visible light. Results indicate that both materials can be suitable for spintronic and solar‐cell usage. [ABSTRACT FROM AUTHOR]

Herein, a systematic mechanism behind long‐range ferromagnetic (FM) ground state is described based on 4d–4f interactions demonstrated in strongly correlated Ba2DyRuO6 and Ba2TmRuO6 double‐perovskite (DP) systems. Density functional theory (DFT) + U based possible half‐metallic FM nature of the considered DPs is realized along with integer values of spin magnetic moments (8.0 and 3.0 μB f.u.−1, respectively). This robust FM configuration is mainly dependent on Ru5+ and rare‐earth (RE3+) elements highlighting the importance of B‐site cationic ordering approach used in present study. The optical response of considered rare‐earth ruthenate DPs is also scrutinized, implying their potential usage in optical filter devices. The DFT + U based results are validated via comparing with existing experimental literature. This study suggests Ba2DyRuO6 and Ba2TmRuO6 as a novel addition to the family of half metals and will surely pave the way for materialists to experimentally explore their physical features for spintronic usage. [ABSTRACT FROM AUTHOR]

The electronic, elastic, structural, and optical properties of X2GaAgCl6 (X = K, Cs) are investigated by using the full potential linearized augmented plane wave (FP‐LAPW) method based on density functional theory (DFT). Generalized‐gradient approximation (GGA) is used along modified Becke–Johnson (mBJ) exchange potential. K2GaAgCl6 and Cs2GaAgCl6 reveal the direct bandgap (Eg) of 2.57 and 2.63 eV, respectively, at Γ symmetry points. The negative values of formation enthalpy (−1.694 for K2GaAgCl6 and −1.798 for Cs2GaAgCl6) and value of tolerance factor (τ) close to unity (0.82 for K2GaAgCl6 and 0.89 for Cs2GaAgCl6) confirm the stable nature of X2GaAgCl6 (X = Cs, K) compounds in cubic phase. Optical properties such as absorption coefficient α(ω), optical conductivity σ(ω), reflectivity R(ω), extinction coefficient k(ω), refractive index n(ω), and dielectric constants (ε1 and ε2) are calculated. The ε2(ω) spectrum of Cs2GaAgCl6 and K2GaAgCl6 shows highest absorption peaks at 4.8 and 4.9 eV, respectively. The highest absorption is observed from Cs2GaAgCl6 at 7.44 eV and from K2GaAgCl6 at 7.46 eV energies. It is also noted that A2GaAgCl6 (A = K, Cs) compounds are elastically stable, anisotropic, and ductile. Investigation of elastic, structural, and optical properties shows that the compounds M2GaAgCl6 (M = Cs, K) can be potential candidates for optoelectronic applications. [ABSTRACT FROM AUTHOR]

In the recent decade, the investigation of environmental degradation and its drivers has become a burning subject of dispute among the governments and their policymakers. However, various crucial drivers of environmental damages still have not been sufficiently analyzed in the existing literature. Considering this view, the current study investigates the impact of agricultural value‐added, economic growth, non‐renewable energy, renewable energy, and tourism on carbon dioxide emission (CO2) from 1995 to 2017 in South Asian countries. The results found that agricultural value‐added, economic growth, non‐renewable energy, and tourism sector development significantly increase the environmental degradation, depicting that these factors have a harmful contribution to the environmental quality. However, renewable energy consumption has some ability to improve the environmental quality in this region. Additionally, the results of the Dumitrescu and Hurlin casualty test confirm the feedback hypothesis between economic growth and carbon emissions. However, a conservation hypothesis exists between carbon emission, and agriculture and finally, the growth hypothesis is valid between tourism and carbon emissions. Consistent with these empirical findings, this article suggests some vital policy implications for South Asian countries to accomplish their sustainable development goals (SDGs). [ABSTRACT FROM AUTHOR]

Herein, the physical properties of Sr2MWO6 (M = Ca, Mg) double perovskite oxides are evaluated using an ab initio technique with full‐potential linearized augmented plane wave (FP‐LAPW) method. It is revealed that Sr2CaWO6 and Sr2MgWO6 are direct bandgap (Eg) compounds with Eg of 4.4 and 4.3 eV, respectively. The stability of Sr2MWO6 (M = Ca, Mg) compounds is in cubic lattices, which is ensured by calculating the tolerance factor (τ) and formation energy (ΔH). The optical features such as dielectric constants (ε1, ε2), optical conductivity σ(ω), refractive index n(ω), absorption coefficient α(ω), extinction coefficient k(ω), and reflectivity R(ω) are computed within the energy span of 0–10 eV. Finally, BoltzTrap code is utilized for the calculations of thermoelectric (TE) properties and the calculated values of figure of merit (ZT) for Sr2CaWO6 and Sr2MgWO6 are 0.7775 and 0.7471, correspondingly. The analysis of optical and TE characteristics indicates that the Sr2MWO6 (M = Ca, Mg) compounds are suitable for ultraviolet photodetectors, solar cells, and TE applications. [ABSTRACT FROM AUTHOR]

In silico studies in terms of density functional theory (DFT), molecular docking, and ADMET (absorption, distribution, metabolism, excretion and toxicity) were performed for 55 thiazolidinones compounds derived from different amines and aldehydes. DFT is a computational quantum mechanical modeling method used to predict the various properties of the compounds. Different parameters such as Electronegativity (x), Chemical Hardness (ŋ), Chemical Potential (μ), Ionization potential (IP), and Electron Affinity (EA), etc. were calculated by Koopmans theorem. The compounds were docked with Molecular Operating Environment (MOE) software using already reported PDB files of BChE, AChE, and α‐glucosidase. To analyze the Spike Glycoprotein of SARS‐Cov‐2 and heterocyclic compounds, molecular interactions study was carried out between Spike Glycoprotein of SARS‐Cov‐2 (6VXX) and 55 synthetic heterocyclic compounds. It was performed by the utilization of PyRx Virtual Screening Tool and AutoDock Vina based virtual environment was used in PyRx. Maximum binding affinity was observed with compound A7 which was −8.7 kcal/mol and then with A5 which was −8.5 respectively. In the case of the AChE enzyme, B5 has a maximum docking score of −12.9027 kcal/mol while C7 depicted the maximum score for the BChE enzyme with a value of −8.6971 kcal/mol. The docking studies revealed that C6 compound has maximum binding capacity toward glucosidase (−14.8735 kcal/mol). ADMET properties of under consideration compounds were determined by Swiss online‐based software which concluded that these molecules have a drug‐like properties and having no violation. [ABSTRACT FROM AUTHOR]

The abatement of toxic pollutants and drug‐resistant pathogens from water is one of the major environmental issues. In this work, we are reporting the preparation, detailed characterization and photocatalytic degradation, and biological activities of bimetallic oxides (CuO‐SiO2) nanocomposite. For this purpose, CuO, SiO2 nanoparticles, and CuO‐SiO2 nanocomposites were successfully synthesized through sol–gel process. The nanoparticles and nanocomposite were prepared by taking the Cu(NO3)2.3H2O as copper oxide precursor and TEOS as silica precursor using absolute ethanol and water as solvents The molar ratio of TEOS: Glycerol: H2O used was 1.5:1:6.6 respectively. The synthesized nanoparticles and nanocomposites were characterized by using Scanning electron microscopy (SEM), transmission electron microscopy (TEM), Fourier‐transform infrared spectroscopy (FTIR), X‐ray diffraction (XRD) and Brunauer–Emmett–Teller (BET). The nanocomposites and individual nanoparticles were then applied as catalysts for their activities toward catalytic/photocatalytic degradation of crystal violet (CV) dye in an aqueous medium. The degradation progress was monitored by UV–Visible spectroscopic analysis. It was found that CuO‐SiO2 nanocomposite shows good photocatalytic activities toward the removal of crystal violet dye as compared to the catalytic activities of its individual constitutes. The antileishmanial and antioxidant activities results indicate that synthesized materials have promising biological attributes. [ABSTRACT FROM AUTHOR]

Extensive efforts are devoted to the design of new carbon materials with improved specific capacity for metal ion batteries (MIBs). One of the effective strategies for such material design is to change the structural unit. Recently, tetracene‐based nanoribbons have been synthesized (Chem. Eur. J. 2019, 25, 12074), which can be used as a basic building block to design a 3D porous TC60 as demonstrated in this work. Based on first‐principles calculations, it is found that the 3D‐TC60 shows high dynamical and thermal stability. Furthermore, the 3D‐TC60 with its unique porosity and various adsorption sites can work as a high‐performance anode material for Li, Na, and K‐ion batteries with high specific capacity of 706, 706, 466 mAhg−1; low diffusion barrier of 0.25, 0.11, 0.08 eV; small volume change of 0.88, 1.96, 2.94%; and average voltage of 0.19, 0.24, 0.50 V, respectively. These intriguing findings suggest the promising prospect of tetracene based materials for battery technology. [ABSTRACT FROM AUTHOR]

Soil erosion and land degradation have intensified recently, resulting from large‐scale land‐use and land cover (LULC) change, deforestation and farm mechanization. This phenomenon motivates the rationale for the assessment of such land‐use changes and their impacts on soil and vegetation in the Kanshi River basin using various remote sensing techniques between 1987–2019. The image classification enabled the identification of dry and highland zones. It was observed that around 17% of natural vegetation cover disappeared and was converted into agricultural land. Significant increase in extensive agricultural practices, population growth, settlement, and the brick industry have increased soil erosion and changed the landscape of the Kanshi region during 1987–2019. Further, we classify gully erosion, rill erosion, sprinkle erosion, and sheet erosion have all been found at rates of 43%, 27%, 9%, and 21%, respectively. Similarly, soil classes in 2019 were doubled, with Sambrial association (1%), Rajar complex (36%), Dhulian association (15%), Gullied (15%), Missa complex, Rough mountainous (2%) and Rough broken (17%), compared to four classes in 1987: Gullied, Missa complex, rough broken land, and Torrent bed land. Whereas in 1987, four types of soils were observed. The recorded soil series had a limited water holding capacity and were well drained. Soil erosion is a natural and inevitable phenomenon; however, its intensity can be reduced by appropriate water resource management in this basin. [ABSTRACT FROM AUTHOR]

Protein elicitors play a key role in signaling or displaying plant defense mechanism and emerging as vital tools for biocontrol of insects. This study was aimed at the characterization of the novel protein elicitor isolated from entomopathogenic fungi Lecanicillium lecanii (V3) strain and its activity against whitefly, Bemisia tabaci, in cotton (Gossypium hirsutum L.). The sequence of purified elicitor protein showed 100% similarity with hypothetical protein LEL_00878 (Cordyceps confragosa RCEF 1005) (GenBank accession no. OAA81333.1). This novel protein elicitor has 253 amino acid residues and 762 bp with a molecular mass of 29 kDa. Their combatant protein was expressed in Escherichia coli using pET-28a (+) plasmid. Bioassay was revealed to quantify the impact of numerous concentrations of protein (i.e., 58.32, 41.22, and 35.41 μg/ml) on the fecundity rate of B tabaci on cotton plants. Bioassay results exhibited a significant effect (P ≤ 0.001) of all the concentrations of protein on the fecundity rate of B. tabaci. In addition, the gene expression analysis found a significant upregulation of the major genes associated with salicylic acid (SA) and jasmonic acid (JA) defense pathways in elicitor protein-treated plants. Our results showed that the potential application of novel protein elicitor derived from Lecanicillium lecanii will be used as future biointensive controlling approaches against whitefly, Bemisia tabaci. [ABSTRACT FROM AUTHOR]

Requirement's elicitation is the process of gathering requirements from users, customers, and stakeholders using traditional or collaborative elicitation techniques. Software requirement gathering is a challenging task particularly in a Global Software Development (GSD) paradigm due to geographical distance, limited face to face meetings, time zone differences, and language and cultural barriers. As more companies begin to adopt GSD in order to save costs, the success factors need to be identified and evaluated in order to ensure a successful elicitation process. This paper offers an in‐depth analysis on success factors for requirement elicitation within GSD environment. First, all possible success factors are identified from the literature via a Systematic Literature Review (SLR). Next, these factors are evaluated by software industries via a questionnaire survey across different types and levels of experts, size of organizations, and from the client–vendor perspective. The relationships between the success factors and the survey results were evaluated using the Spearman's correlation coefficient. The results produced a 0.835 Spearman's correlation coefficient at significance level ρ = 0.000, which showed a strong positive correlation between the outcome of SLR and survey with no significant difference. [ABSTRACT FROM AUTHOR]

Summary: The cubic Sr2XNbO6 (X = La, Lu) double perovskite oxides (DPOs) have been examined by density functional theory (DFT). Structural, elastic, electronic, thermoelectric (TE), and optical characteristics are computed by utilizing the full‐potential linearized augmented plane wave method (FP‐LAPW). It is probed that Sr2LaNbO6 and Sr2LuNbO6 are semiconductors with direct band gap (Eg) of 4.02 and 3.7 eV, respectively at theΓ symmetry points. To ensure the structure's stability, the Goldschmidt tolerance factor (τ) and the enthalpy of formation energy (∆E) are determined. Shear modulus (G), poisson's ratio (χ), elastic coefficient (Cij), anisotropy (A), bulk moduli (B), young's modulus (Y), and pughratio (B/G) are computed. Furthermore, thermoelectric (TE) features such as seebeck coefficient (S), figure of merit (ZT), electrical conductivity (σ), power factor (PF), and thermal conductivity (K) are determined by using BoltzTrap code. The estimated values of ZT reveal that Sr2LuNbO6 is a more promising material for TE applications. Optical characteristics such as absorption coefficient α(ω), dielectric constant ε(ω), optical conductivity σ(ω), refractive index n(ω), and reflectivity R(ω) are also calculated. Computation indicated that Sr2XNbO6 (X = La, Lu) are promising materials for TE and optoelectronics applications in the UV region. [ABSTRACT FROM AUTHOR]

This paper focuses on an efficient spline-based numerical technique for numerically addressing a second-order Volterra partial integrodifferential equation. The time derivative is discretized using a finite difference scheme, while the space derivative is approximated using the extended cubic B -spline basis. The scheme is also tested for stability study to ensure that the errors do not accumulate. The convergence of the proposed scheme is also investigated. The scheme's key benefit is that the approximate solution is produced as a smooth piecewise continuous function allowing us to approximate the solution at any location in the domain. Numerical study is performed, and the comparison of results is made to previously reported results in the literature to show the efficiency of the suggested scheme. [ABSTRACT FROM AUTHOR]

This study resolves the poor enhancement problem of high‐temperature performance and lower dissolution of styrene‐butadiene‐styrene (SBS) modified asphalt and soybean bio‐asphalt (SBA) (extracted from waste soybean oil) by tannic acid (TA) modified bamboo fiber (MBF). The rheological properties and microscopic morphologies of the modified asphalt and fibers were investigated by dynamic shear rheometer (DSR), multiple stress creep recovery (MSCR) tests, and Fourier transform infrared (FTIR) spectroscopy. The results showed that the rutting factor and deformation recovery rate of 3% MBF/3% SBS/SBA modified asphalt at 64°C increased by 78.4% and 31.99% as compared with those of 5% SBS modified asphalt. Further, the phenolic hydroxyl group of TA reacted with C═O groups in SBA to form a strong connection between BF and bio‐asphalt. Fluorescence microscopy analysis revealed that SBS solubilization and BF formed a uniform and stable network structure in the modified asphalt. This study provides a useful, greener, and cost‐effective strategy for the effective utilization of industrial waste (BF and waste soybean oil) by converting into advanced functional materials for highway and construction industries novel and hence can concomitantly decrease environmental pollution and enhance energy conservations. [ABSTRACT FROM AUTHOR]

A series of D‐π‐A type molecules have been designed for their potential use in organic photovoltaic devices. Photovoltaic and optoelectronic properties of newly designed molecules have been explored by comparing with a reference molecule R comprising of the central core (2,3,8,9‐tetrakis(thiophen‐2‐ylethynyl)‐5,7,10,12‐tetrakis((trimethylsilyl)ethynyl)pyrazino[2,3‐b]phenazine) and π‐bridge (thiophene). The end groups are (2‐(2‐ethylidene‐3‐oxo‐2,3‐dihydro‐1H‐inden‐1 ylidene)malononitrile), (2‐ethylidenemalonitrile), (methyl 2‐cyanoacrylate) and (3‐methyl‐5‐methylene‐2‐thioxothiazolidin‐4‐one) in the newly designed molecules. Among the investigated molecules M1 and M2 exhibit a broad absorption range of 627 and 626 nm with respect to the reference. All the designed molecules exhibited a lower bandgap as compared to R which indicates a better transfer of electron density from highest occupied molecular orbital (HOMO) to lowest unoccupied molecular orbital (LUMO). The reorganization energy values show that all designed molecules have efficient charge transport capability. This study proves that end‐capped acceptor modification is an effective strategy for designing optimistic molecule for high performance future organic solar cells fabrication. [ABSTRACT FROM AUTHOR]

The rapid population growth and economic development have largely contributed to environmental pollution. Various advanced oxidation processes have been used as the most viable solution for the reduction of recalcitrant pollutants and wastewater treatment. Heterogeneous photocatalysis is one of the broadly used technologies for wastewater treatment among all advanced oxidation processes. Graphitic carbon nitride alone or in combination with various other semiconductor metal oxide materials acts as a competent visible light active photocatalyst for the removal of recalcitrant organic pollutants from wastewater. Rational designing of an environment-friendly photocatalyst through a facile synthetic approach encounters various challenges in photocatalytic technologies dealing with semiconductor metal oxides. Doping in g-C3N4 and subsequent coupling with metal oxides have shown remarkable enhancement in the photodegradation activity of g-C3N4-based nanocomposites owing to the modulation in g-C3N4 bandgap structuring and surface area. In the current study, a novel ternary Fe-doped g-C3N4/Ag2WO4 visible light active photocatalyst was fabricated through an ultrasonic-assisted facile hydrothermal method. Characterization analysis included SEM analysis, FTIR, XRD, XPS, and UV-Visible techniques to elucidate the morphology and chemical structuring of the as-prepared heterostructure. The bandgap energies were assessed using the Tauc plot. The ternary nanocomposite (Fe-CN-AW) showed increased photodegradation efficiency (97%) within 120 minutes, at optimal conditions of pH = 8, catalyst dose = 50 mg/100 ml, an initial RhB concentration of 10 ppm, and oxidant dose 5 mM under sunlight irradiation. The enhanced photodegradation of rhodamine B dye by ternary Fe-CN-AW was credited to multielectron transfer pathways due to insertion of a Fe dopant in graphitic carbon nitride and subsequent coupling with silver tungstate. The data were statistically assessed by the response surface methodology. [ABSTRACT FROM AUTHOR]

Summary: A hybrid AC/DC microgrid takes advantages of both DC and AC microgrids with distributed generation (DG) units in both the respective grids connected through a bidirectional interlinking converter (BIC). Control of hybrid AC/DC microgrid presents a significant research and engineering challenge and hence needs increased research efforts. Existing control algorithms restrict individual controllers to control only designated parameters. This paper proposes MPC‐based distributed control algorithm that will analyze grid conditions, and it would designate BIC to regulate the highest deviated parameter (AC/DC voltage or current) in all nonlinear conditions by performing multivariable optimization using variable control scheme in MPC. Other parameters would be controlled by individual controllers as per their capability. MPC being a nonlinear control technique having an excellent dynamic response and constraint inclusion feature has advantage as compared to other linear and nonlinear techniques. The performance of the proposed algorithm has been compared against other techniques and proved in MATLAB/SIMULINK simulation. [ABSTRACT FROM AUTHOR]

In this paper, a high step-up DC-DC interleaved boost converter is proposed for renewable sources with low voltages such as photovoltaic module and fuel cell. The proposed converter uses interleaving method with an additional voltage doubler and tripler circuit. In the proposed converter, the inductor at all phases is operated to gain high voltage through voltage doubler and tripler circuit capacitors with suitable duty cycle. The proposed topology operates in six switching states in one period. The steady-state analysis and operating principle are examined comprehensively which shows numerous improvements over the traditional boost converter. These improvements are high-voltage gain and low-voltage stress across switches. The proposed DC-DC interleaved boost converter has a gain/conversion ratio four times that of the conventional interleaved boost converter and four times less-voltage stress across the main switches. Simulation has been done in Matlab Simulink on a 70% duty cycle, and results are compared with conventional interleaved boost converter. For an input voltage of 15 volts, the proposed converter is able to generate an output voltage of 200 volts at 70% duty cycle with a voltage stress of 50 volts across main switches, whereas traditional interleaved boost converter generates 200 volts from same input voltage at 92.5% duty cycle with voltage stress of 200 volts across switches. From simulation results, it is clear that the proposed converter has better performance as compared to conventional interleaved boost converter for same design parameters. [ABSTRACT FROM AUTHOR]

As azo dyes act as photoisomers, upon the UV–visible light fall the cis configuration azo dye transforms into trans. In this work, a series of four cis–trans isomers of aminoazobenzene based derivatives consist of dipropylamine as electron‐donating and different electron‐withdrawing groups (–OH, –NH2, –CN, and –NO2) have been investigated theoretically for solar cells applications. Optoelectronic and structural properties of the designed molecules are studied at PBE1PBE/6‐31+G** level of theory using density functional theory (DFT) and time‐dependent density functional theory (TD‐DFT). The use of different electron‐withdrawing groups has significantly affected the structural properties of all 1‐4 trans and cis molecules. Among all investigated molecules, 4‐trans and 4‐cis molecules have shown smaller energy gap (Eg) of 2.91 and 2.69 eV, respectively. Absorption spectra of 4‐trans and 4‐cis dyes have shown a prominent redshift of λmax at 542 and 528 nm, respectively with π–π* transitions. The reorganization energy analysis has indicated that 1‐trans, 2‐trans, and 4‐trans molecules would act as good hole transfer materials. Hence, it is concluded that different electron‐withdrawing groups influence the structural and optoelectronic properties. Thus, it is proved that these designed azo‐based derivatives can act as high‐performance and potential candidates for organic dye‐sensitized solar cells. [ABSTRACT FROM AUTHOR]

The differential growth response and nickel (Ni) accumulation by two rice varieties grown in Ni‐contaminated soil are investigated. Soil is contaminated with Ni at different levels viz. control (0), 7, 15, 22, 30, and 38 mg kg−1 soil. Two rice varieties viz. Basmati‐2000 (fine variety) and KSK‐133 (coarse variety) are grown in pots containing Ni‐contaminated soil. The plants are harvested at four growth stages with an interval of 15 days. Harvested plants are washed with distilled water to remove aerial deposition. Harvested plants are oven‐dried, weighed, grinded, and digested with di‐acid mixture. The digested samples are analyzed for Ni, zinc (Zn), and manganese (Mn) concentration. The results indicate that the maximum level of Ni (38 mg kg−1) inhibits the shoot and root growth. The maximum shoot and root dry weights are observed at lower level of Ni, that is, 7 mg kg−1. The concentration of Ni in plants increases with increasing Ni levels compared to control while the concentration of Zn and Mn decreases with increasing Ni levels. The maximum concentrations of all elements are recorded at the first harvest which gradually decrease in the subsequent harvests. It is concluded that Basmati‐2000 is tolerant to Ni toxicity compared to KSK‐133. [ABSTRACT FROM AUTHOR]

This review encompasses the research progress on self‐healing properties of epoxy polymers and is divided into two categories: material supplement and energy supplement. The central concept of material supplement revolves around the addition of functional composite materials, such as, hollow fiber and microcapsule, to repair the micro‐cracks of epoxy polymers. In contrast, the energy supplement is based on the concurrent incorporation of some functional groups into the thermosetting epoxy polymers. These functional chemical groups participate in the construction of a three‐dimensional network structure of thermosetting materials and successfully enter the block copolymer of epoxy polymers. When the micro‐cracks are developed in the resin upon exterior impact, these functional groups automatically absorb energy from the outside to perform chemical reactions and automatically repair their micro‐cracks following the self‐healing phenomenon. Five kinds of reversible reactions are introduced for energy supply and are discussed in detail. Finally, a summary and comparison of the self‐healing methods covered in this review and the application prospect of self‐healing epoxy polymers are summarized. [ABSTRACT FROM AUTHOR]

In this paper, an efficient numerical procedure for the generalized nonlinear time‐fractional Klein–Gordon equation is presented. We make use of the typical finite difference schemes to approximate the Caputo time‐fractional derivative, while the spatial derivatives are discretized by means of the cubic trigonometric B‐splines. Stability and convergence analysis for the numerical scheme are discussed. We apply our scheme to some typical examples and compare the obtained results with the ones found by other numerical methods. The comparison shows that our scheme is quite accurate and can be applied successfully to a variety of problems of applied nature. [ABSTRACT FROM AUTHOR]

The present study focused on monitoring the physico–chemical parameters, microbiological quality, minerals, and antioxidant potential of colostrum samples collected from buffaloes (n = 20) until 10th milking (twice-daily milking) after partum. Solids not fat (SNF), fat (%), protein (%), and ash (%) decreased with time, while pH gradually increased. There was a significant (p < .05) effect regarding milking after partum on all the investigated minerals, that is, Ca, Mg, Na, K, Fe, and Zn. Regarding Trolox equivalent antioxidant capacity (TEAC), the maximum value (107.05 mg/100g Trolox equivalent (TE)) was observed in buffalo colostrum in the first milking of the postpartum period. Similarly, the maximum value (39.66 mg/100g gallic acid equivalent (GAE)) of total phenolics (TP) was also observed in the colostrum of 1st milking after partum. As indicated, it may be concluded that buffalo colostrum collected during the first 2 days after parturition might be a rich source of nutrients and antioxidant agents. [ABSTRACT FROM AUTHOR]

This paper investigates the spatiotemporal variability in hydrometeorological time-series to evaluate the current and future scenarios of water resources availability from upper Indus basin (UIB). Mann–Kendall and Sen's slope estimator tests were used to analyze the variability in the temperature, precipitation, and streamflow time-series data at 27 meteorological stations and 34 hydrological stations for the period of 1963 to 2014. The time-series data of entire study period were divided into two equal subseries of 26 years each (1963–1988 and 1989–2014) to assess the overlapping aspect of climate change acceleration over UIB. The results showed a warming pattern at low altitude stations, while a cooling tendency was detected at high-altitude stations. An increase in streamflow was detected during winter and spring seasons at all hydrological stations, whereas the streamflow in summer and autumn seasons exhibited decreasing trends. The annual precipitation showed a significant decreasing trend at ten stations, while a significant increasing trend was observed at Kohat station during second subseries of the study period. The most significant winter drying trends were observed at Gupis, Chitral, Garidopatta, and Naran stations of magnitude of 47%, 13%, 25%, and 18%, respectively, during the second subseries. The annual runoff exhibited significant deceasing trends over Jhelum subbasin at Azad Pattan, Chinari, Domel Kohala, Muzaffarabad, and Palote, while within Indus basin at Chahan, Gurriala, Khairabad, Karora, and Kalam in the second time-series. It is believed that the results of this study will be helpful for the decision-makers to develop strategies for planning and development of future water resources projects. [ABSTRACT FROM AUTHOR]

A library of novel naphthyl bearing 2‐iminothiazolidin‐4‐ones (2‐ITZDs) (2 a–2 q) was designed and synthesized through a facile route involving regioselective heterocyclization of unsymmetrical thioureas (1 a–1 q). The synthesis was achieved at ambient temperature in good to excellent yields under catalyst free conditions. The molecular structures of 2‐ITZDs were elucidated by spectroscopic techniques such as FT‐IR, 1H‐NMR and 13C‐NMR. X‐ray structural data was used to establish the structure (2 o) unequivocally and to define the geometry of exo double bond. The in vitro anticancer activity of 2‐ITZDs (2 a–2 q) was investigated in several human cancer cell lines (A549, LNCap, PC‐3, MDA‐MB‐231, BxPC3, MIA PaCa2). All compounds showed cytotoxicity with IC50 values ranging from 6–23 μM in the tested cancer cell lines except MDA‐MB‐231. Compound 2 k (IC50=7 μM) and the homologous analog 2 q (IC50=6 μM) were found to be equipotent to 2 k and showed moderate cytotoxicity against human breast cell line (DA‐MB‐231). Furthermore, compound 2 k exhibited a medium permeability, enough metabolic stability and no significant inhibition of hERG channel. Compound 2 k inhibited cytochrome P450 activity below 50 % in 1 A2, 3 A4 and 2 C19, but not in 2 C9 and 2D6 at 10 μM. Structure‐activity relationships (SAR) provided useful insights towards this class of compounds and tiled a way to design novel analogues with increased potency. [ABSTRACT FROM AUTHOR]

A new convenient solid–liquid condensation reaction procedure for the synthesis of novel asymmetric and symmetric meso‐tetraarylporphyrin and metalloporphyrin Schiff bases is reported. The condensation reaction between β‐formyl porphyrin or metalloporphyrins and aromatic amines was carried out at solid–liquid interface by using neutral alumina powder as a solid support for β‐formyl porphyrin or metalloporphyrins and absolute ethanol as the carrier solvent for aromatic amines. Six different asymmetric porphyrin/metalloporphyrin Schiff bases were synthesized via solid–liquid interface reaction methodology. The same solid–liquid synthetic methodology was applied for the synthesis of six novel symmetric Schiff base porphyrin/metalloporphyrin dimers. The comparison of UV–visible spectra of porphyrin Schiff base monomers and dimers revealed that some degree of electronic perturbation has occurred upon dimerization as the Soret bands of the monomers underwent peak broadening along with red shifts. Column chromatography and crystallization were used to purify the compounds. Fourier transform infrared, UV–visible, elemental analysis, 1H NMR, and mass spectrometry were used to characterize the newly synthesized compounds. [ABSTRACT FROM AUTHOR]

Summary: Object classification is a vital part of any video analytics system, which could aid in complex applications such as object monitoring and management. Traditional video analytics systems work on shallow networks and are unable to harness the power of distributed processing for training and inference. We propose a cloud‐based video analytics system based on an optimally tuned convolutional neural network to classify objects from video streams. The tuning of convolutional neural network is empowered by in‐memory distributed computing. The object classification is performed by comparing the target object with the prestored trained patterns, generating a set of matching scores. The matching scores greater than an empirically determined threshold reveal the classification of the target object. The proposed system proved to be robust to classification errors with an accuracy and precision of 97% and 96%, respectively, and can be used as a general‐purpose video analytics system. [ABSTRACT FROM AUTHOR]

This study shows the impact of tourism, institutional quality, globalization, renewable energy, foreign direct investment, and income inequality on social capital. This research used data from 120 countries from 1995 to 2019, which were divided into four income groups. This study used Driscoll‐Kraay regression and U‐test for empirical analysis. The U‐shaped curve found between social capital and tourism in high, upper‐middle, and low‐income countries. An inverted U‐shaped link exists between social capital and tourism in lower‐middle‐income countries. Results show a rise in social capital due to a rise in institutional quality (all panels), globalization (high, upper‐middle, and lower‐middle‐income countries), and renewable energy (high, upper‐middle, and lower‐middle‐income countries). The fall in social capital was observed due to a rise in globalization (low‐income countries), renewable energy (low‐income countries), and income inequality (high‐income countries). It is recommended to (a) promote tourism without deteriorating customs, traditions, and institutions; (b) ensure local involvement in the management, coordination, and planning of tourism activities; (c) build personal, generalized, institutionalized, and political trust; (d) globalization; and (e) reduction in income inequality. First, it uses a social capital index having multiple indicators, that is, civil society participation, freedom, power distribution, personal integrity, security, social class equality, and social rights. Second, it uses a comprehensive global tourism index, which is a combination of five tourism‐related variables. Third, it explores the effect of FDI inflow, income inequality, institutional quality, globalization, and renewable energy on social capital. [ABSTRACT FROM AUTHOR]

A novel macroporous poly(glycidyl methacrylate-triallyl isocyanurate-ethyleneglycol dimethacrylate) copolymer, hereinafter PGMA-TAIC-EGDMA, of controlled bead size was prepared via free radical suspension copolymerization. The effects of varying the concentration of crosslinking agents and porogenic diluent on the average pore diameter, pore size distributions, specific surface area, and pore volume of the copolymer matrix were thoroughly investigated. The spherical beads were characterized by elemental analysis, Fourier transform infrared spectroscopy, and thermogravimetric analysis. The specific pore volume, average pore diameter, pore size distribution, and the specific surface area were measured by Mercury intrusion porosimetry and BET adsorption method, respectively. The porous properties of the polymer matrix are a direct consequence of the amount and quality of the porogenic solvent, the percentage of crosslinking monomers, and the ratio between the monomers and porogen phases. When the polymer was prepared at 30 and 40% crosslinking density, and 75 and 100% diluents, respectively, it showed a fine beads morphology, mechanical stability and pore size distributions. By comparing the copolymers PGMA-TAIC-EGDMA and PGMA-EGDMA, it was found that the former is more stable both thermally and mechanically than its predecessor. The presence of epoxide functionalities of macroporous PGMA-TAIC-EGDMA beads makes it a versatile carrier. The resulting polymers have the potential for wide applications. © 2011 Wiley Periodicals, Inc. J Appl Polym Sci, 2012 [ABSTRACT FROM AUTHOR]

Grain processors would benefit from information about the production environment and the influences of the sorghum [Sorghum bicolor (L.) Moench] hybrid on food-grade flour properties. The objective of this study was to determine the effects of environment and hybrid on rapid-visco-analysis (RVA) flour properties of commercially available food-grade sorghum. A randomized complete block experiment was planted in 12 environments, which included the 2004 and 2005 growing seasons and irrigated and dryland water regimes in eastern, central, and west central Nebraska, and a dryland, low-N environment in eastern Nebraska. The environment accounted for 71-85% of the total variation in RVA parameters, while the hybrid accounted for 11-23% and the environment-by-hybrid interaction, 1-3%. Unfortunately, the results of this experiment suggest that it is difficult to predict the effect that environment will have on resulting sorghum-flour parameters. Although of secondary importance in terms of total variation in sorghum-flour RVA properties, the choice of hybrid predictably and significantly contributes to sorghum-starch viscosity properties. Food-grade hybrids were grouped based on viscosity properties into those best suited for dry-mill and alkaline-cooked products (Asgrow Orbit; Sorghum Partners NK1486) and those best suited for porridge, consumable alcohol, and ethanol production (Kelly Green Seeds KG6902; NC+ Hybrids 7W92; Asgrow Eclipse; and Fontanelle W-1000). These results were consistent with those previously reported for grain density. [ABSTRACT FROM AUTHOR]

Pediatric dentists are too few in number to care for all children. Therefore, the level of pediatric dental services provided by general dentists, especially in rural areas, is crucial to improving the dental health of children. The objectives of the study were to establish a baseline in regard to the quantity of pediatric dental care provided by general dentists in rural Nebraska as well as to measure their interest, if any, in receiving additional pediatric training. All rural general dentists (n = 350) in the state of Nebraska received an Institutional Review Board (IRB) approved 12-item questionnaire. The response rate was 71% (n = 248). Both descriptive and bivariate analyses were conducted, including chi-square and the analysis of variance (ANOVA). Forty-five percent of rural Nebraska dentists devote more than 20% of their practice to serving the dental needs of children. One-third of all rural Nebraska dentists indicated they would like additional training in pediatric dentistry. A significant opportunity exists to provide additional pediatric training for general dentists in rural Nebraska to further increase access to care for children. [ABSTRACT FROM AUTHOR]

Few studies have examined grain quality of food-grade sorghum hybrids. The objective of this study was to determine the effects of environment and hybrid on grain quality of commercially available food-grade sorghums. A randomized complete block experiment with three replications was planted in 12 environments, which included the 2004 and 2005 growing seasons and irrigated and dryland water regimes in eastern, central, and west central Nebraska and a dryland low-N environment in eastern Nebraska. Environment accounted for 5 to 140 times greater variation in measured parameters than hybrid, and the hybrid x environment interaction accounted for less than 2% of the total variation. Grain yield and kernel mass varied, with low yields of 1.4 Mg ha-1 and kernels weighing 9.5 g 1000 kernels-1 in the low-N 2004 environment, high grain yields of 10.5 Mg ha-1 under irrigated conditions in central Nebraska in 2005, and kernels weighing 27.8 g 1000 kernels-1 in the eastern Nebraska dryland 2005 environment. Harder grain was produced in 2005 than in 2004, with the west central and central 2005 environments having the lowest tangential abrasive dehulling device (TADD) removals of 14%. Non-food-grade hybrids produced higher grain yields and kernel mass than food-grade hybrids. Grain hardness was greater for non-food-grade and medium maturity hybrids when environmental means were lower (i.e., softer) but showed little or no difference in hardness when environmental means were high. Nebraska production environments have the capability to produce high quality food-grade sorghums for specific food uses to benefit both the producer and the food processor. [ABSTRACT FROM AUTHOR]

Herein, two barium‐based double perovskites, Ba2DyTaO6 and Ba2DyBiO6, have been investigated using density functional theory with the modified Becke–Johnson potential to explore their geometric, magnetic, and optoelectronic attributes. The calculations, including formation enthalpies and tolerance factors, confirm structural and thermodynamic stability of both compounds. The results reveal half‐metallic behavior, with a bandgap present in spin‐up channel and metallic bands in the spin‐down channel for both materials. Specifically, Ba2DyTaO6 exhibits a spin‐up bandgap of 4.60 eV, while Ba2DyBiO6 has 3.0 eV in the spin‐up channel, indicating their semiconducting nature in this spin orientation. Magnetic properties are dominated by the Dy‐4f states, yielding a stable ferromagnetic nature with a magnetic moment around 5.0 μB. Both compounds display strong absorbance in the UV spectrum, regarding these double perovskites as promising contenders for optical devices, UV filters, and spintronic applications. The study highlights the potential of these materials in combining optical and magnetic properties for multifunctional device applications. [ABSTRACT FROM AUTHOR]

Herein, the full potential linearized augmented plane wave (FP‐LAPW) method based on density functional theory has been used to compute the electro‐optical and magnetic characteristics of Mg1−xNixS (x = 0%, 6.25%, 12.5%, and 25%) alloys. The stability of the Mg1−xNixS alloys is verified by the enthalpy of formation energy. In electronic features, the band structure and density of states (DOS) demonstrate the semiconducting behavior in pristine MgS compound, while Mg1−xNixS alloys show half‐metallic ferromagnetic to metallic behavior based on the doping concentration. DOS exhibit a strong pd‐hybridization between Ni‐d and S‐p orbitals in the conduction band). For 6.25%, 12.5%, and 25% concentrations, the calculated total magnetic moment is 1.45364, 1.93086, and 0.71829 μB, respectively which is primarily owing to transition metal d states. Optical characteristics including refraction, absorption, complex dielectric function, and reflectivity are studied in the range of 0–10 eV at various concentrations. The absorption of light is noted from visible to UV spans which increase their significance for optoelectronic usages. Results of Mg1−xNixS alloys reveal their potential applications in optical and magnetic storage devices. [ABSTRACT FROM AUTHOR]

In this work, a series of eight different bipolar molecules were designed and calculated using density functional theory (DFT) and time‐dependent functional theory (TD‐DFT) for organic light emitting diodes (OLEDs) as efficient luminescent and charge transfer materials. The eight donor‐π‐donor type small molecules (D1‐D8) were composed of triphenylamine (TPA) donor (D) unit connected to 1,8‐naphthalimides (NI) acceptor (A) unit though different π‐conjugated or R‐groups (as π‐spacer). The effect of substitutions made in π‐spacer was investigated on optical, electronic, and stability properties. This calculation analysis showed that different substitutions in π‐spacer resulted smaller Eg (range from 1.63 to 2.00 eV), broader absorption with the lowest excitation energy covering both visible and near infrared regions of solar spectrum, especially D3, D4, D5, and D6 molecules. The analyses of local densities of states, frontier molecular orbitals, and natural population analysis of orbitals revealed that studied molecules exhibited π‐π* electronic transitions of absorption in singlet excited states, but D5 and D6 also show intramolecular charge transfer (ICT) characteristics. The study of chemical indices, molecular electrostatic potential (MEP) surfaces, and charge transfer properties turned out that D4, D5, and D6 are expected to show good potential for luminescent and hole transport materials in the favor of OLEDs. [ABSTRACT FROM AUTHOR]

The purpose of this study was to determine the relationship, if any, of a dental student's 1) state of residency and 2) gender to his or her practice location in a rural Nebraska community after graduation. Previous research has demonstrated that dental students generally locate their practices near their place of rearing and that male graduates are more likely than female graduates to locate in rural areas. Dental student data for all University of Nebraska Medical Center College of Dentistry graduates from 1989 to 2008 (n=879) were analyzed. Descriptive and quantitative analyses were performed utilizing SPSS software (version 17.0). Chi-square and odds ratio analyses were also conducted. In contrast to previous research, women dentists who remained in the state after graduation were more likely to locate their practice in a rural community than were male dentists: 59 percent and 48.5 percent, respectively. Nonresidents who remained in the state after graduation were also more likely to locate in a rural community than were residents: 69 percent and 51 percent, respectively. Dental schools may find this information useful as state officials and policymakers look to dental schools for leadership in addressing dental workforce needs, especially in rural/underserved areas.

The title compound, C(10)H(15)N(3)O, crystallizes in an infinite two-dimensional polymeric network due to inter-molecular N-H⋯O hydrogen bonding. Intra-molecular N-H⋯N and inter-molecular C-H⋯N inter-actions are also present. The 3,4-dimethyl-phenyl unit is disordered over two sites with an occupancy ratio of 0.677 (5):0.323 (5). The dihedral angle between the benzene rings of the disordered components is 2.6 (6)°.