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41.
Novel Schiff base ligand based on the condensation of 4,6-diacetyl resorcinol with 2-amino-4-methylthiazole in addition to its metal complexes with Cr (III), Mn (II), Fe (III), Co (II), Ni (II), Cu (II), Zn (II) and Cd (II) ions have been synthesized. The structure, electronic properties, and thermal behaviour of Schiff base and its metal complexes have been studied by elemental analysis, mass, 1H NMR, IR spectra, thermal analysis, and theoretically by density function theory. The ligand acted as mononegative bidentate (NO) ligand and all complexes showed octahedral geometry except Cu (II) showed tetrahedral geometry as indicated from the spectral and magnetic studies. The Cu (II), Zn (II) and Cd (II) complexes were non electrolytes while the rest of the complexes were electrolytes. The antibacterial plus anticancer activities of the parent Schiff base and its metal complexes were screened. In addition, the molecular docking study was performed to explore the possible ways for binding to Crystal Structure of Human Astrovirus capsid protein (5ibv) receptor. 相似文献
42.
The electronic (energy gap and work function) as well as electrical properties (dipole moment, polarizability, and first hyperpolarizabilities) of the first-row transition metals decorated C24N24 cavernous nitride fullerene were explored using DFT calculations. The transition metals are decorated at N4 cavity of C24N24 fullerene. According to our spin polarized computations, the most stable spin state monotonically increases to sextet for Mn@C24N24 and thereafter dropped off gradually to singlet state for Zn@C24N24 system. The findings demonstrate that transition metals can remarkably decrease the HOMO-LUMO energy gap and work function values up to 63% and 21% of bare C24N24, respectively. As can be seen, when the Sc and Ti metals are located above the N4 cavity of fullerene, systems of enhanced static hyperpolarizabilities (β0) are delivered. These findings might provide an effective strategy to design high performance eletcro-optical materials based on carbon- nitride fullerene. 相似文献
43.
Transformation of flow turbulence structure with cavitation occurrence, determination of the flow conditions favorable for nucleation of cavitation bubbles, influence of the statistical structure of turbulence on this process and the inverse effect of cavitation on the flow dynamics are challenging problems in modern fluid mechanics. The paper reports on the results of statistical processing of the velocity fields measured by a PIV technique in cavitating flow over a 2D symmetric hydrofoil for four flow conditions, starting from a cavitation-free regime and finishing by unsteady cloud cavitation. We analyze basic information on the statistical structure of velocity fluctuations in the form of histograms and Q-Q diagrams along with profiles of the mean velocity and turbulent kinetic energy. The research reveals that the flow turbulence pattern and distributions of turbulent fluctuations change significantly with the cavitation development. Under unsteady cloud cavitation conditions, the probability density function of the fluctuating velocity has a two-mode distribution, which indicates switching of two alternating flow conditions in a region above the hydrofoil aft part due to periodic passing of cavitation clouds. Behaviors of the mean and most probable velocities unexpectedly appear to be different with a monotonous increase of the incoming flow velocity. This finding must be caused by modification of the skewness coefficient of the fluctuating velocity. 相似文献
44.
Chinese Annals of Mathematics, Series B - In the present article, the authors find and establish stability of multiplier ideal sheaves, which is more general than strong openness. 相似文献
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47.
为了评估人行荷载作用下梁式结构的振动舒适度,利用微分求积-积分求积,即DQ-IQ混合法求解移动荷载作用下梁的振动响应。人行荷载作用下梁式结构的振动控制方程是含Dirac函数的偏微分方程,首先利用IQ法离散与时间相关的Dirac函数,再利用DQ法把控制方程转化为二阶常系数微分方程,最后利用Newmark算法求解微分方程。以某钢结构连廊为例,利用DQ法计算结构自振频率并与解析解进行对比,结果验证了节点选取和边界条件施加的合理性,再利用DQ-IQ混合法和振型叠加法分别计算了不同行走步频下连廊的响应,计算结果表明,DQ-IQ混合法具有较高的可靠性和精确性。DQ-IQ混合法也可以推广到诸如车辆荷载作用下路面或桥梁的动力响应等其他移动荷载下结构的振动分析。 相似文献
48.
Anton Schiela 《Numerical Functional Analysis & Optimization》2019,40(1):85-118
We propose a cubic regularization algorithm that is constructed to deal with nonconvex minimization problems in function space. It allows for a flexible choice of the regularization term and thus accounts for the fact that in such problems one often has to deal with more than one norm. Global and local convergence results are established in a general framework. 相似文献
49.
Julia Calatayud Juan Carlos Corts Marc Jornet 《Mathematical Methods in the Applied Sciences》2019,42(18):7259-7267
In this paper, we address the problem of approximating the probability density function of the following random logistic differential equation: P′(t,ω)=A(t,ω)(1?P(t,ω))P(t,ω), t∈[t0,T], P(t0,ω)=P0(ω), where ω is any outcome in the sample space Ω. In the recent contribution [Cortés, JC, et al. Commun Nonlinear Sci Numer Simulat 2019; 72: 121–138], the authors imposed conditions on the diffusion coefficient A(t) and on the initial condition P0 to approximate the density function f1(p,t) of P(t): A(t) is expressed as a Karhunen–Loève expansion with absolutely continuous random coefficients that have certain growth and are independent of the absolutely continuous random variable P0, and the density of P0, , is Lipschitz on (0,1). In this article, we tackle the problem in a different manner, by using probability tools that allow the hypotheses to be less restrictive. We only suppose that A(t) is expanded on L2([t0,T]×Ω), so that we include other expansions such as random power series. We only require absolute continuity for P0, so that A(t) may be discrete or singular, due to a modified version of the random variable transformation technique. For , only almost everywhere continuity and boundedness on (0,1) are needed. We construct an approximating sequence of density functions in terms of expectations that tends to f1(p,t) pointwise. Numerical examples illustrate our theoretical results. 相似文献
50.
The inverse problem of determining 2D spatial part of integral member kernel in integro‐differential wave equation is considered. It is supposed that the unknown function is a trigonometric polynomial with respect to the spatial variable y with coefficients continuous with respect to the variable x. Herein, the direct problem is represented by the initial‐boundary value problem for the half‐space x>0 with the zero initial Cauchy data and Neumann boundary condition as Dirac delta function concentrated on the boundary of the domain . Local existence and uniqueness theorem for the solution to the inverse problem is obtained. 相似文献