Investigation on electrochemical analysis of ZnO nanoparticles and its performance for dye-sensitized solar cells using various natural dyes

The dye-sensitized solar cells were fabricated using five different dyes extracted from the Ixora flower, Pongame leaves, Neem leaves, Pongame leaves, and Almond fruit. ZnO nanoparticle has been prepared via the solvothermal method. The prepared samples were characterized by structural properties of XRD, FE-SEM EDAX, and HR-TEM, Optical properties of UV–Visible and FTIR studies, and Conductivity studies of EIS spectra. The effect of natural dye extract from chlorophyll and anthocyanin pigment group was investigated for the performance of J-V characterization. The efficiency of almond extract of solar cells is found to be better than that of the other four solar cells.     

Multiplicative Jordan Decomposition in Integral Group Ring of Group K_8×C_5

In this article,we present the multiplicative Jordan decomposition in integral group ring of group K8 × C5,where K8 is the quaternion group of order 8.Thus,we give a positive answer to the question raised by Hales A W,Passi I B S and Wilson L E in the paper "The multiplicative Jordan decomposition in group rings II.     

One-dimensional unsteady inertial flow in phreatic aquifers induced by a sudden change of the boundary head

We are examining the classical problem of unsteady flow in a phreatic semi-infinite aquifer, induced by sudden rise or drawdown of the boundary head, by taking into account the influence of the inertial effects. We demonstrate that for short times the inertial effects are dominant and the equation system describing the flow behavior can be reduced to a single ordinary differential equation. This equation is solved both numerically by the Runge-Kutta method and analytically by the Adomian’s decomposition approach and an adequate polynomial-exponential approximation as well. The influence of the viscous term, occurring for longer times, is also taken into account by solving the full Forchheimer equation by a finite difference approach. It is also demonstrated that as for the Darcian flow, for the case of small fluctuations of the water table, the computation procedure can be simplified by using a linearized form of the mass balance equation. Compact analytical expressions for the computation of the water stored or extracted from an aquifer, including viscous corrections are also developed.     

H2S splitting on Cu(110): Insight from combined periodic density functional theory calculations and microkinetic simulation

Practical copper (Cu)‐based catalysts for the water–gas shift (WGS) reaction was long believed to expose a large proportion of Cu(110) planes. In this work, as an important first step toward addressing sulfur poisoning of these catalysts, the detailed mechanism for the splitting of hydrogen sulfide (H₂S) on the open Cu(110) facet has been investigated in the framework of periodic, self‐consistent density functional theory (DFT‐GGA). The microkinetic model based on the first‐principles calculations has also been developed to quantitatively evaluate the two considered decomposition routes for yielding surface atomic sulfur (S*): (1) H₂S → H₂S* → SH* → S* and (2) 2H₂S → 2H₂S* → 2SH* → S* + H₂S* → S* + H₂S. The first pathway proceeding through unimolecular SH* dissociation was identified to be feasible, whereas the second pathway involving bimolecular SH* disproportionation made no contribution to S* formation. The molecular adsorption of H₂S is the slowest elementary step of its full decomposition, being related with the large entropy term of the gas‐phase reactant under realistic reaction conditions. A comparison of thermodynamic and kinetic reactivity between the substrate and the close‐packed Cu(111) surface further shows that a loosely packed facet can promote the S* formation from H₂S on Cu, thus revealing that the reaction process is structure sensitive. The present DFT and microkinetic modeling results provide a reasonably complete picture for the chemistry of H₂S on the Cu(110) surface, which is a necessary basis for the design of new sulfur‐tolerant WGS catalysts. © 2013 Wiley Periodicals, Inc.     

Intermolecular interactions of formic acid with benzene: Energy decomposition analyses with ab initio MP2 and double‐hybrid density functional computations

The intermolecular interactions of formic acid (HCOOH) with benzene (C₆H₆) have been investigated using localized molecular orbital energy decomposition analyses (LMO‐EDA) with ab initio MP2 and several double‐hybrid density functionals. The molecular geometries of five HCOOH…C₆H₆ complexes and corresponding benchmark total interaction energies at the CCSD(T)/CBS level are taken from literature (Zhao et al., J. Chem. Theory Comput. 2009, 5, 2726). According to the results of LMO‐EDA with the MP2 method, the dispersion energies are found to be as important as the electrostatic energies for the total interaction energies of the five HCOOH…C₆H₆ complexes. Based on LMO‐EDA with the double‐hybrid density functionals of B2PLYP, B2K‐PLYP, B2T‐PLYP, and B2GP‐PLYP computations, two new parameters for the framework of B2PLYP are extrapolated. These two new parameters are tested with other 10 complexes involving C₆H₆ (Crittenden, J. Phys. Chem. A 2009, 113, 1663), and they perform well on predicting the corresponding total interaction energies. Interestingly, these two new parameters for the framework of B2PLYP also perform well on the noncovalent complexation energies database (NCCE31/05) developed by Truhlar's group (Zhao and Truhlar, J. Phys. Chem. A 2005, 109, 5656). Therefore, these two new parameters appear to be suitable for investigating the noncovalent interactions, and they are denoted as B2N‐PLYP, where N stands for the noncovalent interaction. This study is expected to provide new insight into the derivation of double‐hybrid density functionals for studying the noncovalent interactions. © 2013 Wiley Periodicals, Inc.     

Multi-Focus Image Fusion Based on Hessian Matrix Decomposition and Salient Difference Focus Detection

Multi-focus image fusion integrates images from multiple focus regions of the same scene in focus to produce a fully focused image. However, the accurate retention of the focused pixels to the fusion result remains a major challenge. This study proposes a multi-focus image fusion algorithm based on Hessian matrix decomposition and salient difference focus detection, which can effectively retain the sharp pixels in the focus region of a source image. First, the source image was decomposed using a Hessian matrix to obtain the feature map containing the structural information. A focus difference analysis scheme based on the improved sum of a modified Laplacian was designed to effectively determine the focusing information at the corresponding positions of the structural feature map and source image. In the process of the decision-map optimization, considering the variability of image size, an adaptive multiscale consistency verification algorithm was designed, which helped the final fused image to effectively retain the focusing information of the source image. Experimental results showed that our method performed better than some state-of-the-art methods in both subjective and quantitative evaluation.     

On the Thermodynamic Thermal Properties of Quercetin and Similar Pharmaceuticals

The thermodynamic properties of pharmaceuticals are of major importance since they are involved in drug design, processing, optimization and modelling. In this study, a long-standing confusion regarding the thermodynamic properties of flavonoids and similar pharmaceuticals is recognized and clarified. As a case study, the thermal behavior of quercetin is examined with various techniques. It is shown that quercetin does not exhibit glass transition nor a melting point, but on the contrary, it does exhibit various thermochemical transitions (structural relaxation occurring simultaneously with decomposition). Inevitably, the physical meaning of the reported experimental values of the thermodynamic properties, such as the heat of fusion and heat capacity, are questioned. The discussion for this behavior is focused on the weakening of the chemical bonds. The interpretations along with the literature data suggest that the thermochemical transition might be exhibited by various flavonoids and other similar pharmaceuticals, and is related to the difficulty in the prediction/modelling of their melting point.     

基于几何区域分解的三维输运问题并行迭代算法

对三维直角坐标下的输运隐式差分方程,研究了基于几何区域分解的并行迭代算法,给出了串、并行迭代误差估计.并对相关数值结果进行了分析、比较.