基于动态神经元网络的激光陀螺输出误差模型

惯性敏感器误差补偿技术对提高武器装备的性能具有重要的意义,而误差补偿的关键在于误差模型的辨识。由于动态神经元网络是在前馈网络的节点引入前馈和反馈环节,理论上已证明其具有很强的动态逼近能力,可用来描述任意的非线性动态系统。根据惯性敏感器误差的动态特性,本探讨将动态神经元网络引入到激光陀螺误差建模中去,详细介绍了网络结构和对应的动态梯度算法。通过仿真算例说明,动态神经元网络在激光陀螺输出误差建模时具有一定的优点：网络收敛速度快、较好的跟踪性能、稳定性好。     

旋转IMU在光纤捷联航姿系统中的应用

惯性测量单元输出信号的精度直接影响捷联惯性导航系统的精度,为了提高捷联系统的精度,以舰船光纤捷联惯性航姿系统为应用对象,采用了双轴旋转机构连续匀速旋转IMU的系统方法,把惯性测量单元输出信号中的漂移误差调制成正弦信号,通过捷联算法中的积分运算可以有效地消除陀螺和加速度计中的漂移误差,从而有效地提高捷联惯性航姿系统的精度,并进行了系统仿真实验。仿真结果表明:经过旋转以后的IMU输出信号误差较传统非旋转方法可以减小一个数量级。基于双轴旋转IMU的系统方法可以有效地减小IMU输出信号漂移误差和提高捷联惯性航姿系统的精度。     

SiC粒子非均布引起铝基复合材料的损伤分析

 根据电镜断面考察结果，以Gurson模型为本构方程的有限单元 法对包体模型及三维非均匀模型进行了详细分析. 为了评价应力-应变 关系及损伤的主要因素，考虑了基体中SiC粒子的体积率和径比的非均 匀分布. 其结果表明，用这种非均匀模型能很好地仿真铝基体在大量塑 性变形之后所发生的韧窝破坏过程. SiC粒子体积率、径比及其位置的 非均匀性，对局部和整体损伤过程与应力-应变关系的影响相当大. 当 Sic粒子径比为1.0，并在基体中均匀分布时，断裂应变会大幅度增大.     

Efficient calculation of two‐electron integrals for high angular basis functions

The computation of electron repulsion integrals (ERIs) is the most time‐consuming process in the density functional calculation using Gaussian basis set. Many temporal ERIs are calculated, and most are stored on slower storage, such as cache or memory, because of the shortage of registers, which are the fastest storage in a central processing unit (CPU). Moreover, the heavy register usage makes it difficult to launch many concurrent threads on a graphics processing unit (GPU) to hide latency. Hence, we propose to optimize the calculation order of one‐center ERIs to minimize the number of registers used, and to calculate each ERI with three or six co‐operating threads. The performance of this method is measured on a recent CPU and a GPU. The proposed approach is found to be efficient for high angular basis functions with a GPU. When combined with a recent GPU, it accelerates the computation almost 4‐fold. © 2014 Wiley Periodicals, Inc.     

Structural, dynamic, and electrostatic properties of fully hydrated DMPC bilayers from molecular dynamics simulations accelerated with graphical processing units (GPUs)

We present results of molecular dynamics simulations of fully hydrated DMPC bilayers performed on graphics processing units (GPUs) using current state-of-the-art non-polarizable force fields and a local GPU-enabled molecular dynamics code named FEN ZI. We treat the conditionally convergent electrostatic interaction energy exactly using the particle mesh Ewald method (PME) for solution of Poisson's Equation for the electrostatic potential under periodic boundary conditions. We discuss elements of our implementation of the PME algorithm on GPUs as well as pertinent performance issues. We proceed to show results of simulations of extended lipid bilayer systems using our program, FEN ZI. We performed simulations of DMPC bilayer systems consisting of 17,004, 68,484, and 273,936 atoms in explicit solvent. We present bilayer structural properties (atomic number densities, electron density profiles), deuterium order parameters (S(CD)), electrostatic properties (dipole potential, water dipole moments), and orientational properties of water. Predicted properties demonstrate excellent agreement with experiment and previous all-atom molecular dynamics simulations. We observe no statistically significant differences in calculated structural or electrostatic properties for different system sizes, suggesting the small bilayer simulations (less than 100 lipid molecules) provide equivalent representation of structural and electrostatic properties associated with significantly larger systems (over 1000 lipid molecules). We stress that the three system size representations will have differences in other properties such as surface capillary wave dynamics or surface tension related effects that are not probed in the current study. The latter properties are inherently dependent on system size. This contribution suggests the suitability of applying emerging GPU technologies to studies of an important class of biological environments, that of lipid bilayers and their associated integral membrane proteins. We envision that this technology will push the boundaries of fully atomic-resolution modeling of these biological systems, thus enabling unprecedented exploration of meso-scale phenomena (mechanisms, kinetics, energetics) with atomic detail at commodity hardware prices.     

Synthesis of substituted acetylenes, aryl-alkyl ethers, 2-alkene-4-ynoates and nitriles using heterogeneous mesoporous Pd-MCM-48 as reusable catalyst

Pd-MCM-48 has been employed as a heterogeneous catalyst for the synthesis of substituted acetylenes via Sonogashira reactions under copper and amine-free reaction conditions. In addition, the catalyst exhibited excellent regioselectivity for primary alcohols towards C-O coupling leading to formation of alkyl-aryl ethers in high yields. A green procedure for the stereoselective synthesis of 2-alkene-4-ynoates and nitriles from the reactions of vic-(E)-diiodoalkenes with activated alkenes has also been demonstrated using Pd-MCM-48 catalyst. The catalyst was easily recovered from the reaction mixture by filtration and reused for at least six times with minimal loss of activity.     

Synthesis, spectroscopic characterization, DFT studies and biological assays of a novel gold(I) complex with 2-mercaptothiazoline

A new gold(I) complex with 2-mercaptothiazoline (MTZ) with the coordination formula [AuCN(C₃H₅NS₂)] was synthesized and characterized by chemical and spectroscopic measurements, DFT studies and biological assays. Infrared (IR) and ¹H, ¹³C and ¹⁵N nuclear magnetic resonance (NMR) spectroscopic measurements indicate coordination of the ligand to gold(I) through the nitrogen atom. Studies based on DFT confirmed nitrogen coordination to gold(I) as a minimum of the potential energy surface with calculations of the hessians showing no imaginary frequencies. Thermal decomposition starts at temperatures near 160 °C, leading to the formation of Au⁰ as the final residue at 1000 °C. The gold(I) complex with 2-mercaptothiazoline (Au-MTZ) is soluble in dimethyl sulfoxide (DMSO), and is insoluble in water, methanol, ethanol, acetonitrile and hexane. The antibacterial activities of the Au-MTZ complex were evaluated by an antibiogram assay using the disc diffusion method. The compound showed an effective antibacterial activity against Staphylococcus aureus (Gram-positive) and Escherichia coli and Pseudomonas aeruginosa (Gram-negative) bacterial cells. Biological analysis for evaluation of the cytotoxic effect of the Au-MTZ complex was performed using HeLa cells derived from human cervical adenocarcinoma. The complex presented a potent cytotoxic activity, inducing 85% of cell death at a concentration of 2.0 μmol L⁻¹.     

Stereospecific synthesis and redox properties of ruthenium(II) carbonyl complexes bearing a redox-active 1,8-naphthyridine unit

Two stereoisomers of cis-[Ru(bpy)(pynp)(CO)Cl]PF₆ (bpy = 2,2′-bipyridine, pynp = 2-(2-pyridyl)-1,8-naphthyridine) were selectively prepared. The pyridyl rings of the pynp ligand in [Ru(bpy)(pynp)(CO)Cl]⁺ are situated trans and cis, respectively, to the CO ligand. The corresponding CH₃CN complex ([Ru(bpy)(pynp)(CO)(CH₃CN)]²⁺) was also prepared by replacement reactions of the chlorido ligand in CH₃CN. Using these complexes, ligand-centered redox behavior was studied by electrochemical and spectroelectrochemical techniques. The molecular structures of pynp-containing complexes (two stereoisomers of [Ru(bpy)(pynp)(CO)Cl]PF₆ and [Ru(pynp)₂(CO)Cl]PF₆) were determined by X-ray structure analyses.     

周期性多孔材料等效剪切模量与尺寸效应研究

提出了以圆筒扭转力学模型为基础, 预测周期性多孔材料等效剪切模量及其研究尺寸效 应的一种简单有效计算方法. 以方形孔和圆形孔两种典型多孔材料为例进行了数值计算求解; 同时, 建立了几何参数随体胞尺寸缩放因子$n$的解析关系, 证明了两种构型的周期性多孔材 料的等效剪切模量均随尺寸缩放因子$n$的增大而减小. 当$n \to \infty $时, 即体胞尺寸相对整体结构无限小时, 多孔材料的等效剪切模量趋近收敛于一个恒定值; 当体胞的材料体分比增大时, 多孔材料等效剪切模量也随之增大. 此外, 依据周 期性多孔材料的结构对称特性, 使用体胞子结构有限元计算模型进行等效剪切模量及其尺寸 效应的预测, 极大地提高了计算效率.