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91.
92.
Perpetua Wanjiru Muchiri M. Agouri Sahar Abdeen Mohamed A. Abbassi S. Taj B. Manaut Ashim Dutta Junaid Khan T. Mundad Youssef Bakkour Murefah mana Al-Anazy 《International journal of quantum chemistry》2024,124(7):e27368
This research work investigates the structural, electronic, optical, and thermoelectric characteristics of VFeZ (Z = N and P) half-Heusler compounds. The study employs the full-potential linearized augmented plane wave (FP-LAPW) method integrated into the WIEN2K algorithm, serving as the underpinning framework for density functional theory (DFT) analysis. In the study, we use the PBE generalized gradient approximation (PBE-GGA) to identify numerous parameters associated with structural and elastic properties. Lattice parameter results are in agreement with previous outcomes. Moreover, computed elastic parameters satisfy the criterion for stability. In the cubic structure VFeZ (Z = N and P) is ductile, to enhance the computations of electronic characteristics, Tran and Blaha's modified Becke-Johnson potential (TB-mBJ) is used. Our simulations demonstrate that the materials exhibit semiconductor behavior, with a direct band gap for VFeZ (Z = N and P). Strong UV absorption is found via optical experiments suggest compounds are suitable for optical application. Furthermore, study of the thermoelectric properties suggests its application in the thermoelectric generators. 相似文献
93.
Glasses in the 90Bi2O3–(10?x)Er2O3?xPbO (x = 3, 5, 7, 9 and 10 mol%) system have been prepared by the melt-quenching technique. Elastic properties and FT-IR spectroscopic studies have been employed to study the role of PbO in the structure of the investigated system. Elastic properties and Debye temperature were recorded using sound wave velocity measurements at 4 MHz at room temperature. The results showed that density increased and molar volume decreased, while both sound velocities increased with an increase in x. Infrared spectra of the glasses revealed that the bismuthate network is affected by an increase in PbO content. The results are interpreted in terms of the conversion of [BiO6] into [BiO3] structural units, indicating that Pb ions have been substituted for erbium ions as tetrahedral network formers. The elastic moduli increased with increasing PbO content due to the increased average bond strength and degree of connectivity, as a direct effect of the increase in [BiO3] structural units. 相似文献
94.
Ultraviolet and visible spectroscopic measurements were used to investigate prepared undoped and Mn-doped sodium phosphate glasses before and after successive gamma irradiation. The effects of both glass composition and MnO2 content on the generation of radiation-induced defects were investigated. Undoped sodium phosphate glass shows strong UV absorption, which is attributed to the presence of trace iron impurities present in the raw materials. Mn-doped glasses reveal an additional visible broad band centered at about 500 nm due to Mn3+, which has recently been related to the 5Eg →5T2g transition. The radiation-induced bands are correlated with the generation of liberated electron–hole pairs during the process of gamma irradiation and the possibility of photochemical reactions especially with trace iron impurities and manganese ions. The intensity and the position of the induced bands are observed to depend on the type and composition of glass, concentration of the dopant and also on the irradiation dose. Manganese ions when present in relatively higher content have been found to show a shielding behavior towards the effects of progressive gamma irradiation causing a retardation of the growth of the induced defects. Infrared and Raman spectra of the undoped and Mn-doped glasses were measured to investigate the structural phosphate groups present and the effect of MnO2 on the network structure. An ESR investigation was carried out to confirm the state of manganese ions in the prepared sodium phosphate glasses. 相似文献
95.
Ultraviolet, visible and infrared spectral measurements were used to investigate prepared undoped and rare-earth doped (2.5%) bismuth silicate glasses (80% Bi2O3–20%SiO2) before and after being subjected to gamma irradiation (8?Mrad). The base bismuth silicate glass reveals strong extended UV–near visible absorption bands which are attributed to the presence of trace iron impurities in the raw materials together with absorption due to sharing of Bi3+ ions. The RE-doped samples show the same strong UV–near visible bands as the undoped glasses beside extra narrow characteristic bands mostly in the visible and near-infrared regions due to the respective studied rare-earth ions. The base undoped and all RE-doped samples except CeO2 sample reveal quite resistance to the effect of gamma irradiation due to heavy atomic mass Bi3+ ions present in high content (80%) and the rare-earth ions are known to be weakly affected due to the known 5s, 5p shielding. The exceptional effect of CeO2-doped sample is related to the ability of Ce3+ ions to change its oxidation state through photochemical reaction by irradiation or exchange with Fe3+ present as trace iron impurities. The FT infrared spectra of the prepared glasses reveal characteristic absorption bands which are related to the silicate groups together with the sharing of vibrational modes due to Bi–O groups. The IR spectra are slightly affected by gamma irradiation indicating the stability of the structural network groups consisting of SiO4 and BiO6 units. 相似文献
96.
97.
Bert J. Debusschere Youssef M. Marzouk Habib N. Najm Blane Rhoads Dimitris A. Goussis Mauro Valorani 《Combustion Theory and Modelling》2013,17(1):173-198
This paper presents a novel tabulation strategy for the adaptive numerical integration of chemical kinetics using the computational singular perturbation (CSP) method. The strategy stores and reuses CSP quantities required to filter out fast dissipative processes, resulting in a non-stiff chemical source term. In particular, non-parametric regression on low-dimensional slow invariant manifolds (SIMs) in the chemical state space is used to approximate the CSP vectors spanning the fast chemical subspace and the associated fast chemical time-scales. The relevant manifold and its dimension varies depending on the local number of exhausted modes at every location in the chemical state space. Multiple manifolds are therefore tabulated, corresponding to different numbers of exhausted modes (dimensions) and associated radical species. Non-parametric representations are inherently adaptive, and rely on efficient approximate-nearest-neighbor queries. As the CSP information is only a function of the non-radical species in the system and has relatively small gradients in the chemical state space, tabulation occurs in a lower-dimensional state space and at a relatively coarse level, thereby improving scalability to larger chemical mechanisms. The approach is demonstrated on the simulation of homogeneous constant pressure H2–air and CH4–air ignition, over a range of initial conditions. For CH4–air, results are shown that outperform direct implicit integration of the stiff chemical kinetics while maintaining good accuracy. 相似文献
98.
Electric transport in a Cu-doped Cd salt [(CH2)3(NH3)2Cd1? x Cu x Cl4, x?=?0.0, 0.07, 0.395 and 0.69] was investigated in the frequency range 60?Hz–100?kHz and the temperature range 290–450?K. The conductivity increases with increasing copper doping. Samples with x?=?0.0 and 0.07 undergo phase transitions at 374?K and 369?K, respectively. Ferroelectric relaxor-like behaviour appears for x?=?0.395 and 0.69. The conduction mechanism of the samples with x?=?0.0 and 0.07 depends on the temperature region. Below the transition temperatures chlorine vacancy and proton hopping prevails, whereas above the transition temperatures mainly proton conduction dominates. Transport in the new non-oxide ferroelectric relaxors, where x?=?0.395 and 0.69, can be explained by the jump relaxation model where proton and ionic hopping contribute to the conductivity throughout the whole temperature range. 相似文献
99.
Youssef Ait Ahmed Ahmed Tirbiyine Ahmed Taoufik Hassan El Ouaddi Habiba El Hamidi Abdelhalim Hafid 《Phase Transitions》2013,86(11):1093-1099
ABSTRACTWe have studied the reversible and irreversible part of the hysteresis loops as a function of slow cooling rate through the order–disorder transformation near 80?K for the deuterated (κ-D8-Br) κ-(BEDT-TTF)2Cu[N(CN)2]Br organic superconductor. We estimated the critical current density JC and the thermodynamic critical field HC from the magnetic hysteresis loops. Temperature dependence of the critical current density derived from the irreversible part using Bean’s model. The thermodynamic critical field HC has been obtained from the reversible part of the hysteresis loops. 相似文献
100.
Antonia Youssef Anne von Koschembahr Sylvain Caillat Sebastien Corre Marie‐Dominique Galibert Thierry Douki 《Photochemistry and photobiology》2019,95(1):237-243
Exposure to solar UV is at the origin of numerous photodegradation pathways in biomolecules. Tryptophan is readily modified by UVB radiation into ring‐opened and oxidized photoproducts. One of them, 6‐formylindolo[3,2‐b]carbazole (FICZ), has been extensively studied in the recent years because it very efficiently binds to AhR, a major factor in numerous biologic processes, such as metabolism of xenobiotics. Unfortunately, little information is available on the actual yield of FICZ upon exposure to low and biologically relevant doses of UV radiation. In the present work, we used a sensitive and specific HPLC‐tandem mass spectrometry assay to quantify a series of photoproducts induced by UVB and simulated sunlight (SSL) in solutions of tryptophan. FICZ represented only a minute amount of the photoproducts (0.02 and 0.03%, respectively). Experiments were repeated in culture medium where the yield of FICZ was also found to be very low, even when Trp was added. Last, no FICZ could be detected in cytosolic fractions of cultured cells exposed to SSL. Altogether, the present results show that FICZ is a very minor photoproduct and that it cannot be considered the only endogenous photoproduct responsible for the induction of AhR‐dependent responses in UV‐irradiated cells. 相似文献