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31.
依据一维六方准晶压电材料反平面问题的基本方程,利用复变函数方法,通过引入适当的保角映射,研究了一维六方准晶压电材料中幂函数型曲线裂纹的反平面问题,并利用Cauchy积分理论,得到电不可通和电可通边界条件下的应力场和位移场的复表示以及裂纹尖端场强度因子的解析表达式. 相似文献
32.
A cured model is a useful approach for analysing failure
time data in which some subjects could eventually experience and others never
experience the event of interest. All subjects in the test belong to one of the
two groups: the susceptible group and the non-susceptible group. There has been
considerable progress in the development of semi-parametric models for regression
analysis of time-to-event data. However, most of the current work focuses on
right-censored data, especially when the population contains a non-ignorable
cured subgroup. In this paper, we propose a semi-parametric cure model for current
status data. In general, treatments are developed to both increase the patients'
chances of being cured and prolong the survival time among non-cured patients. A
logistic regression model is proposed for whether the subject is in the susceptible
group. An accelerated failure time regression model is proposed for the event
time when the subject is in the non-susceptible group. An EM algorithm is used
to maximize the log-likelihood of the observed data. Simulation results show that
the proposed method can get efficient estimations. 相似文献
33.
Prof. Dr. Jean Christophe Tremblay Ambre Blanc Dr. Pascal Krause Sucharita Giri Prof. Gopal Dixit 《Chemphyschem》2023,24(2):e202200463
The present work focuses on probing ultrafast charge migration after symmetry-breaking excitation using ultrashort laser pulses. LiCN is chosen as prototypical system because it can be oriented in the laboratory frame and it possesses optically-accessible charge transfer states at low energies. The charge migration is simulated within the hybrid time-dependent density functional theory/configuration interaction framework. Time-resolved electronic current densities and simulated time-resolved x-ray diffraction signals are used to unravel the mechanism of charge migration. Our simulations demonstrate that specific choices of laser polarization lead to a control over the symmetry of the induced charge migration. Moreover, time-resolved x-ray diffraction signals are shown to encode transient symmetry reduction at intermediate times. 相似文献
34.
35.
As a liquid‐liquid partition chromatography, counter‐current chromatography has advantages in large sample loading capacity without irreversible adsorption, which has been widely applied in separation and purification fields. The main factors, including partition coefficient, two‐phase solvent systems, apparatus, and operating parameters greatly affect the separation process of counter‐current chromatography. To promote the applications of counter‐current chromatography, it is essential to develop theoretical research to master the principles of counter‐current chromatographic separations so as to achieve predictions before laborious trials. In this article, recent progress about separation prediction methods are reviewed from a point of the steady and unsteady state of the mass transfer process of counter‐current chromatography and its mass transfer characteristics, and then it is divided into three aspects: prediction of partition coefficient, modeling the thermodynamic process of counter‐current chromatography, and modeling the dynamic process of counter‐current chromatography. 相似文献
36.
The aromaticity of metal-metal quintuple bonded complexes of the type M2L2 (M=Cr, Mo, and W; L=amidinate) are studied employing gauge including magnetically induced ring current (GIMIC) analysis and electron density of delocalized bonds (EDDB). It is found that the complexes possess two types of aromaticity: i) Hückel aromaticity through delocalization of ligand π electrons with metal-metal δ-bond-forming 6 conjugated electrons (4π and 2δ) ring; ii) Craig-Möbius aromaticity through delocalization of π electrons of both the ligands with metal d-orbitals in Craig type orientation forming 10π electrons ring with a double twist. Extended transition state natural orbital chemical valence (ETS-NOCV) and canonical molecular orbital natural chemical shielding (CMO-NCS) analysis confirm the Craig-Möbius type arrangement of the orbitals. Furthermore, the unprecedented Hückel and Möbius type aromaticity is confirmed from the plot of the current pathways using 3D line integral convolution (3D-LIC) plots. The metal-metal bond order also increases down the group as justified from the complete active space self-consistent field (CASSCF) analysis. Due to an increase in the π and δ electron conjugation, both the Hückel and Möbius aromaticity increase down the group. 相似文献
37.
Rani Angineni Venkataswamy Perala Ramaswamy Kadari Srilekha Pallati Sreenu Kurra Vithal Muga 《印度化学会志》2022,99(6):100495
One of the well-known ways of increasing the visible light absorption capability of semiconducting materials is cation doping. This study aims to use Gd doping to tailor the bandgap energy of K2Ta2O6 (KTO) for photocatalytic degradation of organic pollutants under visible light irradiation. Accordingly, the parent KTO and Gd-doped KTO with different Gd concentrations (K2-3xGdxTa2O6; x = 0.025, 0.05, 0.075 and 0.1 mol%) were synthesized by hydrothermal and facile ion-exchange methods, respectively. The powder XRD, FT-IR, SEM-EDS, TEM-SAED, N2 adsorption-desorption, XPS, UV–Vis DRS, PL and ESR techniques were used to investigate the effect of Gd dopant concentration on the structural and photocatalytic properties of KTO. The photocatalytic activity of these samples was investigated for the photocatalytic degradation of methylene blue (MB) dye in an aqueous solution at room temperature under visible light irradiation. The experimental results show that all Gd-doped KTO samples exhibit enhanced photocatalytic activity compared with parent KTO toward MB degradation. In particular, Gd-KTO obtained by doping of 0.075 mol% shows the highest photocatalytic activity among the Gd-doped samples and the degradation efficiency of MB was 79% after 180 min of visible light irradiation, which is approximately 1.5 times as high as that by parent KTO (53%). In addition, trapping experiments and electron spin resonance (ESR) analysis demonstrated that the hydroxyl radicals (?OH) have played a crucial role in the photocatalytic degradation of MB. The reusability and stability of Gd doped-KTO with a Gd content of 0.075 mol% against MB degradation were examined for five cycles. Based on the present study results, a visible light induced photocatalytic mechanism has been proposed for Gd0075-KTO sample. 相似文献
38.
Joseelyne G. Hernández‐Lima Jose E. Barquera‐Lozada Gabriel Cuevas Fernando Cortés‐Guzmán 《Journal of computational chemistry》2015,36(21):1573-1578
The normal and reverse Perlin effect is usually explained by the redistribution of electron density produced by hyperconjugative mechanisms, which increases the electron population within axial or equatorial proton in normal or reverse effect, respectively. Here an alternative explanation for the Perlin effect is presented on the basis of the topology of the induced current density, which directly determines the nuclear magnetic shielding. Current densities around the C? H bond critical point and intra‐atomic and interatomic contributions to the magnetic shielding explain the observed Perlin effect. The balance between intra‐atomic and interatomic contributions determines the difference in the total atomic shielding. Normal Perlin effect is dominated by intra‐atomic part, whereas reverse effect is dominated by interatomic contribution. © 2015 Wiley Periodicals, Inc. 相似文献
39.
A method to measure the stress field at the fiber tip in the fiber pull out test was proposed by using a digital gradient sensing technique. First, the principle of digital gradient sensing is introduced, and the non-contact optical system of digital gradient sensing developed. Then, a fiber reinforced composite model specimen, where a nail was inserted in epoxy resin to act as a fiber, was performed, and a pull out test was conducted on the specimen using the digital gradient sensing technique. Finally, the angular deflections contour at the fiber tip was obtained, and the stress intensity factor was extracted from the angular deflections. The results show that the stress intensity factor at the fiber tip extracted from the angular deflections agreed with the results calculated by the finite element method. 相似文献
40.