Synthesis of linear and V-shaped oligo(phenylene ethynylene) derivatives:Geometric effects on photophysical properties

A series of linear and V-shaped oligo(phenylene ethynylene) derivatives 1-3 were synthesized through sequent Sonogashira coupling and propargyl alcohol deprotection reaction in high yields.The alkoxy chains(i.e.,n-hexyloxy groups) were introduced to assure good solubility of compounds 1-3 in common solvents.The photophysical properties of 1-3 in solution depend strongly on the geometries of these compounds.

Geometric effects of fuel regression rate in hybrid rocket motors

The geometric configuration of the solid fuel is a key parameter affecting the fuel regression rate in hybrid rocket motors. In this paper, a semi-empirical regression rate model is developed to investigate the geometric effect on the fuel regression rate by incorporating the hydraulic diameter into the classical model. The semi-empirical model indicates that the fuel regression rate decreases with increasing hydraulic diameter and is proportional to dh?0.2 when convective heat transfer is dominant. Then a numerical model considering turbulence, combustion, solid fuel pyrolysis, and a solid–gas coupling model is established to further investigate the geometric effect. Eight motors with different solid fuel grains are simulated, and four methods of scaling the regression rate between different solid fuel grains are compared. The results indicate that the solid fuel regression rates are approximate the same when the hydraulic diameters are equal. The numerical results verify the accuracy of the semi-empirical model.

Geometric and electronic effects on the performance of a bifunctional Ru2P catalyst in the hydrogenation and acceptorless dehydrogenation of N‐heteroarenes

The development of bifunctional catalysts for the efficient hydrogenation and acceptorless dehydrogenation of N‐heterocycles is a challenge.In this study,Ru_(2)P/AC effectively promoted reversible transformations between unsaturated and saturated N‐heterocycles affording yields of 98%and 99%,respectively.Moreover,a remarkable enhancement in the reusability of Ru_(2)P/AC was observed compared with other Ru‐based catalysts.According to density functional theory calculations,the superior performance of Ru_(2)P/AC was ascribed to specific synergistic factors,namely geometric and electronic effects induced by P.P greatly reduced the large Ru‐Ru ensembles and finely modified the electronic structures,leading to a low reaction barrier and high desorption ability of the catalyst,further boosting the hydrogenation and acceptorless dehydrogenation processes.

基于实际预压载作业的自升式平台环境载荷图谱绘制新思路

The environmental load chart is an important technical support required for the jack-up drilling platform to facilitate its adaptation to different operating waters and ensure the safety of operation.This chart is a crucial part of the platform operation manual.The chart data are closely related to external factors such as water depth,wind,wave,and current conditions of the working water,as well as to the structural characteristics of the platform itself and the number of variable loads.This study examines the platform state under extreme wind,wave,and current conditions during preloading.In addition,this study focuses on the difference between the ultimate reaction force of the pile leg during preloading and the reaction force of the pile leg without considering any environmental load before preloading.Furthermore,the relationship between the difference and the new reaction force of the pile leg caused by the combination of different environmental conditions is established to facilitate the construction of a new form of environmental load chart.The newly formed chart is flexible and simple;thus,it can be used to evaluate the environmental adaptability of the platform in the target well location and provides the preloading target demand or variable load limit according to the given environmental constraints.Moreover,the platform can perform personalized preloading operations,thereby improving its capability to cope with complex geological conditions,such as reducing punch-through risks.This condition reduces the load on jacking system devices and increases its service life.

Additivity rule for electron-molecule total cross section calculations at 50-5000 eV: a new geometrical approach

Taking into consideration the changes of the geometric shielding effect in a molecule as the energy of incident electrons varies, this paper presents an empirical fraction, which depends on the energy of incident electrons, the target＇s molecular dimension and the atomic and electronic numbers in the molecule. Using this empirical fraction, it proposes a new formulation of the additivity rule. Employing the new additivity rule, it calculates the total cross sections of electron scattering by C2H4, C6H6, C6H14 and C8H18 over the energy range from 50 to 5000eV. In order to exclude the calculation deviations caused by solving the radial Schrodinger equation of electron scattering by atoms, here the atomic cross sections are derived from the experimental total cross section results of simple molecules （H2, O2, CO） via the inversion algorithm. The quantitative total cross sections are compared with those obtained by experiments and other theories, and good agreement is obtained over a wide energy range, even at energy of several tens of eV.

Asymmetric dynamic behaviors of magnetic domain wall in trapezoid-cross-section nanostrip

Field-driven magnetic domain wall propagation in ferromagnetic nanostrips with trapezoidal cross section has been systematically investigated by means of micromagnetic simulation. Asymmetric dynamic behaviors of domain wall, depending on the propagation direction, were observed under an external magnetic field. When the domain walls propagate in the opposite direction along the long axis of the nanostrip, the Walker breakdown fields as well as the average velocities are different. The asymmetric landscape of demagnetization energies, which arises from the trapezoidal geometry, is the main origin of the asymmetric propagation behavior. Furthermore, a trapezoid-cross-section nanostrip will become a nanotube if it is rolled artificially along its long axis, and thus a two-dimensional transverse domain wall will become a three-dimensional one. Interestingly, it is found that the asymmetric behaviors observed in two-dimensional nanostrips with trapezoidal cross section are similar with some dynamic properties occurring in three-dimensional nanotubes.

三阶钢筋混凝土梁柱单元

本文在二阶梁柱单元几何非线性分析公式的基础上，推导建立了三阶梁柱单元几何非线性和材料非线性有限单元分析公式．所得到的考虑大位移影响的三阶是小位移刚度矩阵、二阶和其它几个矩阵的简单叠加．文中分析了二阶与三阶单元刚度矩阵分析结果的差别．并把理论分析计算结果与实验结果进行比较，两者吻合很好．

THE MECHANICAL BEHAVIOR OF LABORATORY CROSS-WELD SPECIMEN AND ITS RELATION WITH THE PRACTICAL CASES AT ELEVATED TEMPERATURE

In order to interpret the test results of crossweld specimens for application in practical welded components, the present paper studies the high temperature behavior of laboratory cross weld specimens in terms of the uniaxial material tests and numerical simulations. It is found that the crossweld specimen may be used for the high temperature strength assessment, but can hardly be used for life assessment of the practical welded components, which depends on the loading conditions of the components.

The quantum spectral analysis of the two-dimensional annular billiard system

Based on the extended closed-orbit theory together with spectral analysis, this paper studies the correspondence between quantum mechanics and the classical counterpart in a two-dimensional annular billiard. The results demonstrate that the Fourier-transformed quantum spectra are in very good accordance with the lengths of the classical ballistic trajectories, whereas spectral strength is intimately associated with the shapes of possible open orbits connecting arbitrary two points in the annular cavity. This approach facilitates an intuitive understanding of basic quantum features such as quantum interference, locations of the wavefunctions, and allows quantitative calculations in the range of high energies, where full quantum calculations may become impractical in general. This treatment provides a thread to explore the properties of microjunction transport and even quantum chaos under the much more general system.

Surface-clean low-doped PdB/C as superior electrocatalysts toward ethanol oxidation in alkaline media

Developing highly active, low-cost and organic surfactants-free Pd-based catalysts for ethanol oxidation reaction（EOR） is now critically important for direct ethanol fuel cells. Herein, surface-clean low-doped PdB/C catalysts（typically ca. 1.5 at% of B） are successfully prepared in an aqueous condition without adding any organic surfactants. TEM characterization shows that as-prepared low-doped Pd B nanoparticles are evenly distributed on carbon support. Cyclic voltommagrams of as-prepared low-doped PdB/C in 0.5 M NaOH ＋ 1 M C2H5OH indicate that its onset oxidation potential of ethanol is ca. 80-120 mV more negative than that on commercial Pd/C. Meanwhile, the EOR mass activity of our home-made catalysts is up to 4018 m A·mg-1 Pd. Moreover, the durability on low-doped PdB/C catalysts is at most 2 times higher than that on commercial Pd/C. Geometric and electronic effects are adopted to understand the above mentioned enhancement of activity and durability. This work may provide a facile, low-cost and green strategy on preparing electrocatalysts toward EOR in alkaline media.

Gravity-induced geometric spin Hall effect of freely falling quantum particle

We discuss a new gravitational effect that the wave packet of a free-fall quantum particle undergoes a spin-dependent transverse shift in Earth’s gravitational field.This effect is similar to the geometric spin Hall effect(GSHE)(Aiello 2009 et al Phys.Rev.Lett.103100401),and can be called gravity-induced GSHE.This effect suggests that the free-fall wave packets of opposite spin-polarized quantum particles can be split in the direction perpendicular to spin and gravity.

Optical properties of excitons in strained Ga_x In_1-x As/GaAs quantum dot: effect of geometrical confinement on exciton g-factor

Taking into account anisotropy, nonparabolicity of the conduction band, and geometrical confinement, we discuss the heavy-hole excitonic states in a strained GaxIn1-xAs/GaAs quantum dot for various Ga alloy contents. The strained quantum dot is considered as a spherical InAs dot surrounded by a GaAs barrier material. The dependence of the effective excitonic g-factor as a function of dot radius and Ga ion content is numerically measured. Interband optical energy with and without the parabolic effect is computed using structural confinement. The interband matrix element for different Ga concentrations is also calculated. The oscillator strength of interband transitions on the dot radius is studied at different Ga concentrations in the GaxIn1-xAs/GaAs quantum dot. Heavy-hole excitonic absorption spectra are recorded for various Ga alloy contents in the GaxIn1-xAs/GaAs quantum dot. Results show that oscillator strength diminishes when dot size decreases because of the dominance of the quantum size effect. Furthermore, exchange enhancement and exchange sDlitting increase as exciton confinement inereases.

Kinetics and mechanistic insights into the active sites of Au catalysts for selective propylene oxidation

Identification of the catalytically active sites emerges as the prerequisite for an atomic-level comprehensive understanding and further rational design of highly efficient catalysts.Here,we demonstrate a kinetics strategy to identify the active sites of Au catalyst for the disentanglement of geometric and electronic effects on the selective oxidation of propylene to acrolein.Both the Ti-containing titanium-silicalite-1(TS-1)and Ti-free silicalite-1(S-1)were employed as supports to immobilize Au catalysts,which were investigated by a combination of multiple characterization,kinetics analysis,crystal structure modelling.The Au(111)sites are identified as the main active site for acrolein formation,while their electronic effects are highly relevant to the presence or absence of Ti.Moreover,propylene epoxide(PO)formation mainly involves the co-participation of Au and Ti sites,the proximity between Au and Ti sites is found to have less influences on PO formation in a certain distance.In comparison,acrolein is very likely to generate over Au(111)sites via the hydrogen-assisted O_(2) activation to oxygenated species for its oxidizing propylene.The insights gained here could guide the design and preparation of Au catalysts for selective propylene oxidation.

Discrete Boltzmann model for implosion- and explosion- related compressible flow with spherical symmetry

To kinetically model implosion- and explosion-related phenomena, we present a theoretical framework for constructing a discrete Boltzmann model （DBM） with spherical symmetry in spherical coordinates. To achieve this goal, a key technique is to use local Cartesian coordinates to describe the particle velocity in the kinetic model. Therefore, geometric effects, such as divergence and convergence, are described as a ＂force term＂. To better access the nonequilibrium behavior, even though the corre- sponding hydrodynamic model is one-dimensional, the DBM uses a discrete velocity model （DVM） with three dimensions. A new scheme is introduced so that the DBM can use the same DVM regard- less of whether or not there are extra degrees of freedom. As an example, a DVM with 26 velocities is formulated to construct the DBM at the Navier-Stokes level. Via the DBM, one can study simulta- neously the hydrodynamic and thermodynamic nonequilibrium behaviors in implosion and explosion processes that are not very close to the spherical center. The extension of the current model to a multiple-relaxation-time version is straightforward.

Deuteration triggered downward shift of dielectric phase transition temperature in a hydrogen-bonded molecular crystal

Deuteration of hydrogen-bonded phase transition crystals can increase the transition temperatures due to the isotope effect. But rare examples show the opposite trend that originates from the structural changes of the hydrogen bond, known as the geometric H/D isotope effect. Herein, we report an organic crystal, diethylammonium hydrogen 1,4-terephthalate, exhibits a reversible structural phase transition and dielectric switching. Structural study shows the cations reside in channels formed by one-dimensional hydrogen-bonded anionic chains and undergo an order-disorder transition at around 206 K. The deuterated counterpart shows an elongation of the O…O hydrogen bond by about 0.005 A. This geometric isotope effect releases the internal pressure of the anionic host on the cation guests and results in a downward shift of the phase transition temperature by 10 K.