Effect of donor-acceptor defect pairs on the crystal structure of In and Ga rich ternary compounds of Cu-In(Ga)-Se(Te) systems

A comparative study of the effect of donor-acceptor defect pairs on the unit cell parameters a, c and V of the ordered defect compounds that are intermediate phases of the pseudo-binary [Cu₂(Se,Te)]_1−X[(In₂,Ga₂)(Se₃,Te₃)]_X system has been carried out. It is found that a, c and V decrease linearly with the increase in the fraction of cation vacancies to the total number of cation positions, m, or the fraction of the interacting donor-acceptor defect l per unit, respectively, in the chemical formula. The reduction in the unit cell dimensions is explained as due to the decrease in the effective cation radius r_eff caused by the increase in m or l or decrease in n. The linear dependence of r_eff on a, c, and V has important consequences. This behavior can be used to predict the unit cell parameters of other ODCs that may have chalcopyrite-related structure and have not been reported so far.     

A multi-orbital iterated perturbation theory for model Hamiltonians and real material-specific calculations of correlated systems

The dynamical mean field theory (DMFT) has emerged as one of the most importantframeworks for theoretical investigations of strongly correlated lattice models and realmaterial systems. Within DMFT, a lattice model can be mapped onto the problem of amagnetic impurity embedded in a self-consistently determined bath. The solution of thisimpurity problem is the most challenging step in this framework. The available numericallyexact methods such as quantum Monte Carlo, numerical renormalization group or exactdiagonalization are naturally unbiased and accurate, but are computationally expensive.Thus, approximate methods, based e.g. on diagrammatic perturbation theory have gainedsubstantial importance. Although such methods are not always reliable in various parameterregimes such as in the proximity of phase transitions or for strong coupling, theadvantages they offer, in terms of being computationally inexpensive, with real frequencyoutput at zero and finite temperatures, compensate for their deficiencies and offer aquick, qualitative analysis of the system behavior. In this work, we have developed such amethod, that can be classified as a multi-orbital iterated perturbation theory (MO-IPT) tostudy N-folddegenerate and non degenerate Anderson impurity models. As applications of the solver, wehave embedded the MO-IPT within DMFT and explored lattice models like the single orbitalHubbard model, covalent band insulator and the multi-orbital Hubbard model fordensity-density type interactions in different parameter regimes. The Hund’s couplingeffects in case of multiple orbitals is also studied. The limitations and quality ofresults are gauged through extensive comparison with data from the numerically exactcontinuous time quantum Monte Carlo method (CTQMC). In the case of the single orbitalHubbard model, covalent band insulators and non degenerate multi-orbital Hubbard models,we obtained an excellent agreement between the Matsubara self-energies of MO-IPT andCTQMC. But for the degenerate multi-orbital Hubbard model, we observe that the agreementwith CTQMC results gets better as we move away from particle-hole symmetry. We have alsointegrated MO-IPT+DMFT with density functional theory based electronic structure methodsto study real material systems. As a test case, we have studied the classic, stronglycorrelated electronic material, SrVO₃. A comparison of density of states and photo emissionspectrum (PES) with results obtained from different impurity solvers and experimentsyields good agreement.     

Entropy analysis of Powell–Eyring hybrid nanofluid including effect of linear thermal radiation and viscous dissipation

Journal of Thermal Analysis and Calorimetry - Hybrid nanofluids are introduced as heat transfer fluids with greater surface stability, diffusion and dispersion capabilities compared to traditional...     

不同壁面绕流特性的格子Boltzmann模拟研究

为了探讨不同壁面的绕流特性,针对粘性流场中,不同壁面诱导的涡脱落现象以及升阻力系数等流场特性进行了格子Boltzmann数值研究。利用基于分子动理论的格子Boltzmann方法(LBM)求解Navier-Stokes方程,实现对流体运动的描述,针对不同的壁面条件,分别采用不同的格子Boltzmann流-固壁面处理方法。采用Half-way反弹边界条件来处理平直壁面,而曲壁面则采用LBM与有限差分法相结合的形式进行处理,计入了壁面与标准网格不重合对结果造成的影响。开发相应的计算程序,计算结果与已发表文献结果吻合良好,验证了数值模型的正确性。同时,探讨了进出口边界与钝体中心的距离对结果的影响。对比分析了不同壁面的绕流模型中升阻力系数、斯托罗哈数和涡量云图等,并进一步研究了雷诺数条件的影响。结果表明,不同壁面的绕流特性具有明显差异,且同时受雷诺数的显著影响;一般地,平直壁面对于来流作出的响应更迅速。     

Thermodynamical analysis of heat transfer of gravity-driven fluid flow via fractional treatment: an analytical study

Journal of Thermal Analysis and Calorimetry - This paper presents that how the characteristics of thermal radiation depend on the temperature of unsteady gravity-driven thermal convection flow of...     

Assessment of three digestion procedures for Zn contents in Pakistani soil by flame atomic absorption spectrometry

Evaluation of three different digestion procedures for accurate determination of elemental concentration in soils was undertaken. The digestion procedures, two leaching and a total dissolution processes were compared for twenty-one soil samples. The soil standard reference materials (SRMs), IAEA Soil-5 and IAEA Soil-7 were analysed for quality control purposes. Zinc (Zn) was analysed using flame atomic absorption spectrometry (FAAS). Precise analysis was accomplished in the SRM and soil samples, which was better than 4.7% for leaching and total dissolution procedure. Compared with the elemental concentration in soil samples, HF–HClO₄ procedure achieved greater accuracy, where as HNO₃–H₂O₂ and HNO₃–H₂SO₄–HCl procedures were comparable with slight variation in a few samples.     

Influence of Support Type and Metal Loading in Methane Decomposition over Iron Catalyst for Hydrogen Production

Natural gas resources, stimulate the method of catalytic methane decomposition. Hydrogen is a superb energy carrier and integral component of the present energy systems, while carbon nanotubes exhibit remarkable chemical and physical properties. The reaction was run at 700 °C in a fixed bed reactor. Catalyst calcination and reduction were done at 500 °C. MgO, TiO₂ and Al₂O₃ supported catalysts were prepared using a co‐precipitation method. Catalysts of different iron loadings were characterized with BET, TGA, XRD, H₂‐TPR and TEM. The catalyst characterization revealed the formation of multi‐walled nanotubes. Alternatively, time on stream tests of supported catalyst at 700 °C revealed the relative profiles of methane conversions increased as the %Fe loading was increased. Higher %Fe loadings decreased surface area of the catalyst. Iron catalyst supported with Al₂O₃ exhibited somewhat higher catalytic activity compared with MgO and TiO₂ supported catalysts when above 35% Fe loading was used. CH₄ conversion of 69% was obtained utilizing 60% Fe/Al₂O₃ catalyst. Alternatively, Fe/MgO catalysts gave the highest initial conversions when iron loading below 30% was employed. Indeed, catalysts with 15% Fe/MgO gave 63% conversion and good stability for 1 h time on stream. Inappropriateness of Fe/TiO₂ catalysts in the catalytic methane decomposition was observed.     

Functionality,Effectiveness, and Mechanistic Evaluation of a Multicatalyst‐Promoted Reaction Sequence by Electrospray Ionization Mass Spectrometry

A multicatalytic three‐step reaction consisting of epoxidation, hydrolysis, and enantioselective monoacylation of cyclohexene was studied by using mass spectrometry (MS). The reaction sequence was carried out in a one‐pot reaction using a multicatalyst. All reaction steps were thoroughly analyzed by electrospray ionization (ESI) MS (and MS/MS), as well as high‐resolution MS for structure elucidation. These studies allow us to shed light on the individual mode of action of each catalytic moiety. Thus, we find that under the epoxidation conditions, the catalytically active N‐methyl imidazole for the terminal acylation step is partially deactivated through oxidation. This observation helps to explain the lower efficiency of the catalyst in the last step compared to the monoacylation performed separately. All reactive intermediates and products of the reaction sequence, as well as of the side‐reactions, were monitored, and we present a working mechanism of the reaction.     

A simplified model of oscillating electrolytes

Unstable electrophoretic transport leading to oscillations in concentration profiles occur in certain electrolyte systems known as oscillating electrolytes whose eigenmobilities are complex valued. The study of the nonlinear behavior of such systems is of great interest but is constrained due to a high degree of complexity in the governing equations. Here we present a simplified model of unstable electrophoretic transport in a binary system that reduces the governing equations to two partial differential equations only and does away with other equations that characterize acid–base dissociation reactions and electroneutrality. We present analytical expressions for electromigration fluxes and validate the model with full nonlinear simulations. The model exhibits similar nonlinear behavior as the actual unstable electrophoretic system under various initial disturbances. For comparison, we also show that similar modeling for a stable system predicts concentration profiles that quantitatively agree with its nonoscillating dynamics. Moreover, the unique feature of electromigration flux in oscillating electrolytes that unfolds from the modeling led us to find an elegant explanation of the instability mechanism. Our theory gives a qualitative understanding of the existence and growth of large oscillation patterns in oscillating electrolytes.