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81.
Qaiser Rafiq Muhammad Tahir Khan Sikander Azam Amin ur Rahman Sardar Sikandar Hayat Yousef Mohammed Alanazi Syed Sheraz Ahmad 《International journal of quantum chemistry》2024,124(2):e27335
This study aimed to comprehensively investigate the optoelectronic and magnetic properties of Mo, Zn/LiNbO3 (1 1 1) material. The primary objectives were to understand the potential for manipulating the material's magnetism and to elucidate the origin of spin-polarized states and magnetic moments, particularly with respect to the unpaired d orbitals of Nb, Mo, and Zn atoms. To achieve these objectives, we employed the Pardew–Burke–Ernzerhof (PBE) method within the Generalized Gradient Approximation (GGA + U) framework. This computational approach allowed us to examine the optoelectronic and magnetic characteristics of the material in detail. Our research yielded several key findings that enhance our understanding of Mo, Zn/LiNbO3 (1 1 1) material. We observed a modest improvement in the material's absorption capacity within the visible spectrum, accompanied by a discernible red-shift. Notably, our study involved the calculation of the dielectric function and refractive constant of the material, revealing a strong correlation between absorption trends and the dielectric constant. Furthermore, our investigation uncovered that Mo, Zn/LiNbO3 (1 1 1) exhibits distinct conduction and valence bands, with p and d orbitals predominantly contributing to each, respectively. The energy gap of the material falls within a range of 0.30–1.04 eV. A particularly significant finding was the narrower band gap of Mo, Zn/LiNbO3 (1 1 1) material, which can be attributed to the superposition of Mo-d and Zn-p orbit energy levels with O-p orbit energy levels, ultimately forming a covalent bond. Importantly, our research demonstrated the material's heightened optical absorption within the visible spectrum, suggesting its suitability for various photonic and optoelectronic applications. Additionally, we calculated a wide range of optical characteristics, including the dielectric function, absorption coefficient, energy loss, reflectivity, refractive index, extinction coefficient, and optical conductivity, providing a comprehensive assessment of the material's optical properties. 相似文献
82.
Cummings CY Marken F Peter LM Wijayantha KG Tahir AA 《Journal of the American Chemical Society》2012,134(2):1228-1234
Thin mesoporous films of α-Fe(2)O(3) have been prepared on conducting glass substrates using layer-by-layer self-assembly of ca. 4 nm hydrous oxide nanoparticles followed by calcining. The electrodes were used to study the oxygen evolution reaction (OER) in the dark and under illumination using in situ potential-modulated absorption spectroscopy (PMAS) and light-modulated absorption spectroscopy (LMAS) combined with impedance spectroscopy. Formation of surface-bound higher-valent iron species (or "surface trapped holes") was deduced from the PMAS spectra measured in the OER onset region. Similar LMAS spectra were obtained at more negative potentials in the onset region of photoelectrochemical OER, indicating involvement of the same intermediates. The impedance response of the mesoporous α-Fe(2)O(3) electrodes exhibits characteristic transmission line behavior that is attributed to slow hopping of holes, probably between surface iron species. Frequency-resolved PMAS and LMAS measurements revealed slow relaxation behavior that can be related to the impedance response and that indicates that the lifetime of the intermediates (or trapped holes) involved in the OER is remarkably long. 相似文献
83.
This project presents the results of investigation of current/voltage characteristics of brush type discharge electrodes (BTDE) in tube type electrostatic precipitators and the effect on operation. Experimental investigations were conducted with discharge electrodes of different wire diameter and different brush diameter. The effect of electrode geometry on current/voltage behavior was recorded. Corona current with brush type discharge electrodes was modeled and compared with experimental data. Brush type discharge electrodes produce an enhanced corona current compared with wire type discharge electrodes. Limited enhanced corona has improving effect on collection efficiency. An adjusted correlation was therefore deduced from experimentally obtained current/voltage data with BTDE. 相似文献
84.
Abdul Ghafar Shah Tahir Mahmood Muhammad Nawaz Naeem 《应用数学和力学(英文版)》2009,30(5):607-615
In this paper, the influence of an exponential volume fraction law on the vibration frequencies of thin functionally graded cylindrical shells is studied. Material properties in the shell thickness direction are graded in accordance with the exponential law. Expressions for the strain-displacement and curvature-displacement relationships are taken from Love's thin shell theory. The Rayleigh-Ritz approach is used to derive the shell eigenfrequency equation. Axial modal dependence is assumed in the characteristic beam functions. Natural frequencies of the shells are observed to be dependent on the constituent volume fractions. The results are compared with those available in the literature for the validity of the present methodology. 相似文献
85.
Şenay Yurdakul M. Tahir Güliüoğlu 《Journal of inclusion phenomena and macrocyclic chemistry》2001,40(3):231-237
Infrared spectra of M(piperidine)2Ni(CN)4.0.5G (M=Co, Ni or Cu;G= chlorobenzene, 1,2-dichlorobenzene or 1,3-dichlorobenzene; M=Co or Ni;G=1,4-dichlorobenzene) compounds are reported. The piperidine molecules inthe host permit the inclusion of bulky guest molecules. The spectral featuressuggest that the compounds are similar in structure to the Hofmann-type clathrates. 相似文献
86.
Aarif Ali Manzoor Ur Rahman Mir Showkat Ahmad Ganie Saima Mushtaq Sarah I. Bukhari Sultan Alshehri Shahzada Mudasir Rashid Tahir Maqbool Mir Muneeb U. Rehman 《Molecules (Basel, Switzerland)》2022,27(23)
Bovine milk is an important food component in the human diet due to its nutrient-rich metabolites. However, bovine subclinical mastitis alters the composition and quality of milk. In present study, California mastitis testing, somatic cell count, pH, and electrical conductivity were used as confirmatory tests to detect subclinical mastitis. The primary goal was to study metabolome and identify major pathogens in cows with subclinical mastitis. In this study, 29 metabolites were detected in milk using gas chromatography–mass spectrometry. Volatile acidic compounds, such as hexanoic acid, hexadecanoic acid, lauric acid, octanoic acid, n-decanoic acid, tricosanoic acid, tetradecanoic acid, and hypogeic acid were found in milk samples, and these impart good flavor to the milk. Metaboanalyst tool was used for metabolic pathway analysis and principal component estimation. In this study, EC and pH values in milk were significantly increased (p < 0.0001), whereas fat (p < 0.04) and protein (p < 0.0002) significantly decreased in animals with subclinical mastitis in comparison to healthy animals. Staphylococcus aureus was the predominant pathogen found (n = 54), followed by Escherichia coli (n = 30). Furthermore, antibiotic sensitivity revealed that Staphylococcus aureus was more sensitive to gentamicin (79.6%), whereas Escherichia coli showed more sensitivity to doxycycline hydrochloride (80%). 相似文献
87.
Tahir SAVRAN Abdurrahman KARAG
Z ükriye Nihan KARUK ELMAS Duygu AYDIN Furkan
ZEN Kenan KORAN Fatma Nur ARSLAN Ahmet Orhan G
RGÜLÜ brahim YILMAZ 《Turkish Journal of Chemistry》2020,44(4):1148
A fluorogenic probe based on a coumarin-derivative for Cu2+ sensing in CH3CN/H2O media (v/v, 95/5, 5.0 μM) was developed and applied in real samples. 3-(4-chlorophenyl)-6,7-dihydroxy-coumarin (MCPC) probe was obtained by synthetic methodologies and identified by spectral techniques. The probe MCPC showed remarkable changes with a “turn-off” fluorogenic sensing approach for the monitoring of Cu2+ at 456 nm under an excitation wavelength of 366 nm. The response time of the probe MCPC was founded as only 1 min. The detection limit of the probe MCPC was recorded to be 1.47 nM. The binding constant and possible stoichiometric ratio (1:1) values were determined by Benesi-Hildebrand and Job’s plot systems, respectively. The mechanism of the probe MCPC with Cu2+ was further confirmed by ESI-MS and FT-IR analyses, as well as supported by theoretical calculations. Furthermore, the probe MCPC was successfully employed for the practical applications to sense Cu2+ in different herbal and black tea samples. The proposed sensing method was also verified by ICP-OES method. 相似文献
88.
Syed Farooq Adil Mohamed E. Assal Mohammed Rafi Shaik Mufsir Kuniyil Azhar Hashmi Mujeeb Khan Aslam Khan Muhammad Nawaz Tahir Abdulrahman Al-Warthan Mohammed Rafiq H. Siddiqui 《应用有机金属化学》2020,34(8):e5718
Graphene–metal nanocomposites have been found to remarkably enhance the catalytic performance of metal nanoparticle-based catalysts. In continuation of our previous report, in which highly reduced graphene oxide (HRG)-based nanocomposites were synthesized and evaluated, we present nanocomposites of graphene oxide (GRO) and ZnO nanoparticle-doped MnCO3 ([ZnO–MnCO3/(1%)GRO]) synthesized via a facile, straightforward co-precipitation technique. Interestingly, it was noticed that the incorporation of GRO in the catalytic system could noticeably improve the catalytic efficiency compared to a catalyst (ZnO–MnCO3) without GRO, for aerial oxidation of benzyl alcohol (BzOH) employing O2 as a nature-friendly oxidant under base-free conditions. The impacts of various reaction factors were thoroughly explored to optimize reaction conditions using oxidation of BzOH to benzaldehyde (BzH) as a model substrate. The catalysts were characterized using X-ray diffraction, thermogravimetric analysis, Fourier transform infrared spectroscopy, field-emission scanning electron microscopy, Energy dispersive X-ray spectroscopy (EDX), Brunauer-Emmett-Teller (BET), and Raman spectroscopy. The (1%)ZnO–MnCO3/(1%)GRO exhibited significant specific activity (67 mmol.g−1.hr−1) with full convversion of BzOH and >99% BzH selectivity within just 6 min. The catalytic efficiency of the (1%)ZnO–MnCO3/(1%)GRO nanocomposite was significantly better than the (1%)ZnO–MnCO3/(1%)HRG and (1%)ZnO–MnCO3 catalysts, presumably due to the existence of oxygen-possessing groups on the GRO surface and as well as a very high surface area that could have been instrumental in uniformly dispersing the active sites of the catalyst, i.e., ZnO–MnCO3. Under optimum circumstances, various kinds of alcohols were selectively transformed to respective carbonyls with full convertibility over the (1%)ZnO–MnCO3/(1%)GRO catalyst. Furthermore, the highly effective (1%)ZnO–MnCO3/(1%)GRO catalyst could be successfully reused and recycled over five consecutive runs with a marginal reduction in its performance and selectivity. 相似文献
89.
Ali Ahmed Mohammed Tahir Fadhil Rahma 《The European physical journal. Special topics》2020,229(6-7):943-952
Diabetes mellitus (DM) is probably one of the most popular diseases among people. In this disorder, a malfunction occurs in the insulin-glucose regulatory system. To model the DM pathophysiology, we propose a computational model for the insulin-glucose regulatory system. In this differential equation model, the complex behavior of this biological system has been considered. This model shows chaos and bifurcating properties which have been seen in dynamical diseases. We have analyzed static and dynamical properties of the proposed model to show its strength and capability to represent different types of diabetes and other dysfunction in the insulin-glucose system.
相似文献90.
The lag-entrainment method, which is a well-established integral method for predicting the development of turbulent boundary layers, is used in this study to predict two-dimensional turbulent separated flow. The method is used in an inverse mode, in which the displacement thickness is specified together with other integral parameters of the boundary layer. It is concluded that the prediction of two-dimensional separated flow by an integral method is feasible, but there is a need for accurate data for both equilibrium and general separated flows for making a comparison. 相似文献