K2里德堡态新分类

根据里德堡轨道的nl? 特性，对理论计算和实验观察到的钾分子电子态进行了分类．这些态被划分为实贯穿和实非贯穿里德堡态．这种分类更能从本质上解释和预测实验结果．比较了这种分类法对K2的应用和对Na2、Li2的应用．     

Analysis of diffuse-layer effects on time-dependent interfacial kinetics

We investigate the subtle effects of the diffuse charged layer on interfacial kinetics by solving the governing equations for ion transport (Nernst–Planck) with realistic boundary conditions representing reaction kinetics (Butler–Volmer) and compact-layer capacitance (Stern) in the asymptotic limit =λ_D/L→0, where λ_D is the Debye screening length and L is the distance between the working and counter electrodes. Using the methods of singular perturbation theory, we derive the leading-order steady-state response to a nonzero applied current in the case of the oxidation of a neutral species into cations, without any supporting electrolyte. In certain parameter regimes, the theory predicts a reaction-limited current smaller than the classical diffusion-limited current; this over potential effect is not due to ohmic drop effects in the bulk of the cell but rather to antagonist processes involved in the surface charge transfer and diffuse layer charging respectively. We demonstrate that the charging of diffuse charge, since it is intimately coupled to the surface reaction and cannot be considered independently, plays a fundamental role in nonequilibrium surface reactions when the transport of one of the reacting species is coupled to the total interfacial response of the compact and diffuse layers.     

Anharmonic effects on lattice resonant modes of impure metallic crystals

The effect of lattice anharmonicity on the resonant modes of dilute impurities for Au-Cu, Au-Ag and W-Cr metallic systems are studied from the poles of the double time temperature dependent impure Green’s function of these crystals. The third order force constants used in the present work are derived assuming the systems to obey the Lennard-Jones potential. The inclusion of lattice anharmonicity has been found to increase the resonant frequency which depends upon the mass defect, force constant change parameter and the impurity concentration terms. Some interesting features about the phase shift and the change in width of the vibrational spectrum are reported at room temperature for the isotopic defects and the defects interacting with host atoms. The results are found to be in qualitative agreement with the experiments on the systems considered.     

A hyperbolic reaction–diffusion model for the hantavirus infection

A hyperbolic reaction–diffusion model for the hantavirus infection, generalizing the parabolic set of equations recently derived by Abramson and Kenkre, is proposed within the context of Extended Thermodynamics. The model, as in the parabolic case, captures some of the realistic features of the dynamics of hantavirus in mice population, while it avoids the unphysical features concerning the instantaneous diffusive effects typical of parabolic equations. Traveling wave solutions, related to the spread of the infection in the landscape, are investigated. Both analytical and numerical results obtained herein are discussed and validated from the behavior of the biological system. Copyright © 2007 John Wiley & Sons, Ltd.     

A Quasi Fixed-Point Theorem for a Product of u.s.c. or o.l.s. Correspondences with an Economic Application

In the first place, we present a quasi fixed-point theorem for a correspondence defined on some infinite-dimensional locally convex topological vector space such that some variables have open lower sections and the other ones are upper semicontinuous.In the second place, we propose a direct application of the quasi fixed-point result in an economic model. More precisely, we prove a nonemptiness result of the core of an exchange economy with asymmetric information, a continuum of states and a finite number of commodities.     

Solution processed Al-doped ZnO and its performance in dye sensitized solar cells

Al-doped ZnO rods of nanometer to sub-micrometer size range have been successfully synthesized by a simple yet cost-effective solution processed sonochemical technique. Systematic XRD analysis established the solid solubility limit for Al in the ZnO lattice to be ca. 3 mol% at an elevated annealing temperature of 800 °C. The secondary ZnAl₂O₄ phase appears with increasing dopant concentrations and at lower annealing temperatures. Significant variations in the optoelectronic properties are induced by modifications in the surface defects of ZnO rods as a result of Al doping. As a consequence, an improved fill factor (FF) of 74.78 and 75.76% with a conversion efficiency (η) of 1.59 and 1.79% have been achieved for the fabricated DSSC devices made of the 800 °C annealed ZnO rods doped by 1 and 3 mol% Al, respectively.     

Influences of flexible defect on the interplay of supercoiling and knotting of circular DNA

Knots are discovered in biophysical systems, such as DNA and proteins. Knotted portions in knotted DNA are significantly bent and their corresponding bending angles are comparable with or larger than the sharp bending angle resulting in flexible defects. The role of flexible defects in the interplay of supercoiling and knotting of circular DNA were predicted by a Monte Carlo simulation. In knotted DNA with a particular knot type, a flexible defect noticeably enhances the supercoiling of the knotted DNA and the decreasing excitation energy makes the knotted portion more compact. A reduction in twist rigidity and unwinding of flexible defects are incorporated into the numerical simulations, so that interplay of supercoiling and knotting of circular DNA is studied under torsional conditions. Increasing unwinding not only results in a wider linking number distribution, but also leads to a drift of the distribution to lower values. A flexible defect has obvious effects on knotting probability. The summation of equilibrium distribution probability for nontrivial knotted DNA with different contour length does not change with excitation energy monotonically and has a maximum at an intermediate value of excitation energy around 5 kBT. In the phase space of knot length and gyration radius of knotted DNA, knot length does not anticorrelate with its gyration radius, which is attributed to the flexible defect in the knotted portion, which leads to the release of bending energy and inhibited the competition between entropy and bending energy.     

Mechanism of defect evolution in H+ and He+ implanted InP

The defect evolution in InP with the 75 keV H⁺ and 115 keV He⁺ implantation at room temperature after subsequent annealing has been investigated in detail. With the same ion implantation fluence, the He⁺ implantation caused much broader damage distribution accompanied by much higher out-of-plane strain with respect to the H⁺ implanted InP. After annealing, the H⁺ implanted InP did not show any blistering or exfoliation on the surface even at the high fluence and the H₂ molecules were stored in the heterogeneously oriented platelet defects. However, the He molecules were stored into the large bubbles which relaxed toward the free surface, creating blisters at the high fluence.     

Three‐body expansion of the fragment molecular orbital method combined with density‐functional tight‐binding

The three‐body fragment molecular orbital (FMO3) method is formulated for density‐functional tight‐binding (DFTB). The energy, analytic gradient, and Hessian are derived in the gas phase, and the energy and analytic gradient are also derived for polarizable continuum model. The accuracy of FMO3‐DFTB is evaluated for five proteins, sodium cation in explicit solvent, and three isomers of polyalanine. It is shown that FMO3‐DFTB is considerably more accurate than FMO2‐DFTB. Molecular dynamics simulations for sodium cation in water are performed for 100 ps, yielding radial distribution functions and coordination numbers. © 2017 Wiley Periodicals, Inc.