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...     

Magnetoelasticity of highly deformable thin films: Theory and simulation

A non-linear two-dimensional theory is developed for thin magnetoelastic films capable of large deformations. This is derived directly from the three-dimensional theory. Significant simplifications emerge in the descent from three dimensions to two, permitting the self-field generated by the body to be computed a posteriori. The model is specialized to isotropic elastomers and numerical solutions are obtained to equilibrium boundary-value problems in which the membrane is subjected to lateral pressure and an applied magnetic field.     

Microwave Flow: A Perspective on Reactor and Microwave Configurations and the Emergence of Tunable Single‐Mode Heating Toward Large‐Scale Applications

Microwave heating in chemical reactions was first reported in 1986. There have since been many reports employing microwave heating in organic chemistry, where microwave heating has afforded higher yields of products in shorter time periods. However, such reactions are challenging to scale in batch due to the limited penetration depth of microwaves as well as the wave propagation dependence on cavity size. Continuous flow has addressed both these issues, enabling scalability of microwave processes. As such, a host of reports employing microwave flow chemistry have emerged, employing various microwave heating and reactor configurations in the context of either custom‐built or commercial apparatus. The focus of this review is to present the benefits of microwave heating in the context of continuous flow and to characterize the different types of microwave flow apparatus by their design (oscillator, cavity type and reactor vessel). We advocate the adoption of tunable, solid‐state oscillator single‐mode microwave flow reactors which are more versatile heaters, impart better process control and energy efficiency toward laboratory and larger‐scale synthetic chemistry applications.     

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。     

A study of the crystallization of the n-alkane C246H494 from solution: Further manifestations of the inversion of crystallization rates with temperature

The newly available, strictly uniform n-alkane, C₂₄₆H₄₉₄, has been crystallized from dilute solution. The rates of crystallization were followed by differential scanning calorimetry (DSC) as a function of temperature. Two pronounced rate inversions were registered. The dissolution temperatures of the crystals formed show a sharp discontinuity at the temperature of the rate minimum. From this it is inferred (reinforced by the precedent of previous work on C₁₉₈H₃₉₈) that a transition from extended to once folded crystallization is taking place at the temperature of the minimum. The methods by which the rate curves were constructed are laid out in step by step detail, leaving no possible doubt about the reality of the rate inversion. The rate inversion is attributed to “self-poisoning,” and this concept is extended to embrace the wider issue of mutually interacting competition of possible phase variants (“polymorphs”) of which the extended and folded chain crystals represent one special example. In addition, some further effects are noted and discussed regarding solubility behavior. © 1997 John Wiley & Sons, Inc. J Polym Sci B: Polym Phys 35: 1775–1791, 1997     

Spiralling optical morphologies in spherulites of poly(hydroxybutyrate)

Some rather unusual optical morphologies in thin films of poly(hydroxybutyrate) in which a temperature gradient is imposed across the thickness of the film are reported. Spherulites in which the Maltese cross degenerates into a continuous spiral grow under these conditions, and the direction of the rotation of the spirals depends on the direction of heating. These morphologies are explained with the existing understanding of spherulite optics. The helicoidally twisting crystallites are modeled as twisting around an axis at a fixed angle to the radius of the spherulite (and the plane of the film). The possible implications for future, inclusive models of banding in spherulites are discussed. Further observations on the temperature dependence of the optical banding pattern in poly(hydroxybutyrate) are also reported, and an unexpected minimum in band spacing and fine optically visible fibrillar texture is discussed. © 2000 John Wiley & Sons, Inc. J Polym Sci B: Polym Phys 38: 1575–1583, 2000     

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.