Determining the geometry of hydrogen bonds in solids with picometer accuracy by quantum-chemical calculations and NMR spectroscopy.

The structure of multiply hydrogen-bonded systems is determined with picometer accuracy by a combined solid-state NMR and quantum-chemical approach. On the experimental side, advanced 1H-15N dipolar recoupling NMR techniques are capable of providing proton-nitrogen distances of up to about 250 pm with an accuracy level of +/-1 pm for short distances (i.e., around 100 pm) and +/-5 pm for longer ones (i.e., 180 to 250 pm). The experiments were performed under fast magic-angle spinning, which ensures sufficient dipolar decoupling and spectral resolution of the 1H resonance lines. On the quantum-chemical side, the structures of the hydrogen-bonded systems were computationally optimised, yielding complete sets of nitrogen-proton and proton-proton distances, which are essential for correctly interpreting the experimental NMR data. In this way, nitrogen-proton distances were determined with picometer accuracy, so that vibrational averaging effects on dipole-dipole couplings need to be considered. The obtained structures were finally confirmed by the complete agreement of computed and experimental 'H and '5N chemical shifts. This demonstrates that solid-state NMR and quantum-chemical methods ideally complement each other and, in a combined manner, represent a powerful approach for reliable, high-precision structure determination whenever scattering techniques are inapplicable.     

细菌视紫红质膜快速光开关的实验研究

建立了“脉冲激光－连续探测光－连续擦除光”的实验系统。在532nm的调Q脉冲激发光和不同波长的连续探测光作用下，研究了细菌视紫红质（BR）膜的光循环过程中的快速响应特性及各中间态的快速光吸收特性。观察到了微秒量级的快速光开关现象，并分析了激发光脉冲作用结束时，各中间态上细菌视紫红质分子的分布。     

The Method of Fundamental Solutions: A Weighted Least-Squares Approach

We investigate the Method of Fundamental Solutions (MFS) for the solution of certain elliptic boundary value problems. In particular, we study the case in which the number of collocation points exceeds the number of singularities, which leads to an over-determined linear system. In such a case, the resulting linear system is over-determined and the proposed algorithm chooses the approximate solution for which the error, when restricted to the boundary, minimizes a suitably defined discrete Sobolev norm. This is equivalent to a weighted least-squares treatment of the resulting over-determined system. We prove convergence of the method in the case of the Laplace’s equation with Dirichlet boundary data in the disk. We develop an alternative way of implementing the numerical algorithm, which avoids the inherent ill-conditioning of the MFS matrices. Finally, we present numerical experiments suggesting that introduction of Sobolev weights improves the approximation. AMS subject classification (2000) 35E05, 35J25, 65N12, 65N15, 65N35, 65T50     

Oscillatory and transient dynamics of a slow–fast predator–prey system with fear and its carry-over effect

In almost every ecological system, growth of various interacting species evolve in different time scales and the implementation of this time scale difference in the corresponding mathematical model exhibits some rich and complex oscillatory dynamics. In this article, we consider a predator–prey model with Beddington–DeAngelis functional response in which the prey reproduction is affected by the predation induced fear and its carry-over effect. Considering the growth of prey species occurs on a faster time scale than that of predator, the proposed system reduces to a ‘slow–fast predator–prey’ system. Using the geometric singular perturbation theory and asymptotic expansion technique, we investigate the system both analytically and numerically, and observe a wide range of rich and complex dynamics such as canard cycles (with or without head) near the singular Hopf-bifurcation threshold and relaxation oscillation cycles. The system experiences a canard explosion through which a rapid transition from small amplitude limit cycle to large amplitude limit cycle occurs in a tiny parametric interval. These types of complex oscillatory dynamics are absent in non slow–fast systems. Furthermore, it is shown that the interplay between fear and its carry-over effect, and the variation of time scale parameter may lead to a regime shift of the oscillatory dynamics. We also study the impact of fear and its carry-over effect on the properties of long transient dynamics. Thus our study provides some valuable biological insights of a slow–fast predator–prey system which will aid in understanding the interplay between fear and its carry-over effect.     

基于PCAU-Net的快速多通道磁共振成像方法

多通道磁共振成像方法采用多个接收线圈同时欠采样k空间以加快成像速度,并基于后处理算法重建图像,但在较高加速因子时,其图像重建质量仍然较差．本文提出了一种基于PCAU-Net的快速多通道磁共振成像方法,将单通道实数U型卷积神经网络拓展到多通道复数卷积神经网络,设计了一种结构不对称的U型网络结构,通过在解码部分减小网络规模以降低模型的复杂度．PCAU-Net网络在跳跃连接前增加了1×1卷积,以实现跨通道信息交互．输入和输出之间利用残差连接为误差的反向传播提供捷径．实验结果表明,使用规则和随机采样模板,在不同加速因子时,相比常规的GRAPPA重建算法和SPIRiT重建方法,本文提出的PCAU-Net方法可高质量重建出磁共振复数图像,并且相比于PCU-Net方法,PCAU-Net减少了模型参数、缩短了训练时间．     

Finite difference method for 2-D and 3-D nonlinear free surface wave problems

A finite difference method is developed for the numerical modelling of the 2-D and 3-D unsteady potential flow generated by transient disturbances on the free surface, on which the nonlinear boundary conditions are fully satisfied. The unknown function is computed with an iteration scheme processing in a transformed time-invariant space. After the velocity is calculated, the location of the free surface is renewed and so is the value of velocity on it. The boundary-value problem of the governing equation is then solved at the next time step. The present method incorporates the FFT. Consequently, a tri-diagonal equation system is obtained which could be readily solved. The feasibility of this method has been demonstrated by 2-D and 3-D examples corresponding to different initial disturbances. This work is supported by the science foundation of Academia Sinica. The paper had been accepted by the XVIth International Congress of IUTAM, Lyngby, Denmark, August, 1984.     

容量矩阵法在涡方法中的应用

本文将容量矩阵技术与快速Fourier变换相结合求解非矩形域的Poisson方程,再与格子涡方法相结合,发展了一套求解复杂外形的快速涡方法。作为算例,计算了有厚度平板和楔形体的分离流动,得到了满意的结果。特别是在垂直平板绕流中,模拟出了由于剪切层不稳定性引起的小涡结构。     

快速镍刷镀层在含磨粒的油润滑条件下的摩擦磨损性能研究

作者在含磨粒的油润滑条件下对快速镍刷镀层的摩擦磨损性能与45~#钢(淬火+低温回火)的进行了对比试验研究。结果表明,镍刷镀层不仅磨损量和摩擦系数始终都比45~#钢的小,而且它的稳定磨损阶段也长而未出现45~#钢那样明显加剧的磨损。作者指出,这主要是由于镍刷渡层组织所含微孔既可吸附和储存润滑油而起辅助润滑作用,又能使磨粒镶嵌于其中而减少磨粒磨损的缘故,而且随着摩擦温升其塑性也得到改善,因而快速镍刷镀层的摩擦磨损性能都比质地致密且硬度更高的45~#钢的好。     

Synthesis of polyamidoamine dendrimer (PAMAM/CuS/AA) nanocomposite and its application in the removal of Isma acid fast yellow G Dye

The adsorption of Isma acid fast yellow G dye was studied using polyamidoamine (PAMAM)/Copper sulfide (CuS)/AA nanocomposite containing different amounts of CuS by batch technique. PAMAM dendrimer/CuS/AA nanocomposites were synthesized via gamma irradiation cross‐linking method with the aid of sonication. The nanocomposites were characterized by Fourier‐transform infrared, X‐ray diffraction, transmission electron microscope, energy dispersive spectroscopy X‐ray, thermal gravimetric analysis, ultraviolet‐visible, and fluorescence spectroscopy. The size of the CuS nanoparticles was formed in the range of 12–19 nm. The adsorption capacity of the nanocomposites was evaluated as a function of initial dye concentration, pH, adsorbent dosage, and time. It was verified that the adsorption rate fits a pseudo‐second‐order kinetics for initial Isma acid fast yellow G dye concentrations. Results indicated that the adsorption of Isma acid fast yellow G dye fitted well to the Langmuir model. Our results demonstrate that the PAMAM dendrimer/CuS/AA nanocomposite is very promising for removing organic dyes from wastewater. Copyright © 2015 John Wiley & Sons, Ltd.     

Low‐memory iterative density fitting

A new low‐memory modification of the density fitting approximation based on a combination of a continuous fast multipole method (CFMM) and a preconditioned conjugate gradient solver is presented. Iterative conjugate gradient solver uses preconditioners formed from blocks of the Coulomb metric matrix that decrease the number of iterations needed for convergence by up to one order of magnitude. The matrix‐vector products needed within the iterative algorithm are calculated using CFMM, which evaluates them with the linear scaling memory requirements only. Compared with the standard density fitting implementation, up to 15‐fold reduction of the memory requirements is achieved for the most efficient preconditioner at a cost of only 25% increase in computational time. The potential of the method is demonstrated by performing density functional theory calculations for zeolite fragment with 2592 atoms and 121,248 auxiliary basis functions on a single 12‐core CPU workstation. © 2015 Wiley Periodicals, Inc.