Homology modeling and docking studies of IscS from extremophile Acidithiobacillusferrooxidans

The gene iscS-3 from Acidithiobacillus ferrooxidans may play a central role in the delivery of sulfur to a variety of metabolic pathways in this organism. For insight into the sulfur metabolic mechanism of the bacteria, an integral three-dimensional (3D) molecular structure of the protein encoded by this gene was built by homology modeling techniques, refined by molecular dynamics simulations, assessed by PROFILE-3D and PROSTAT programs and further used to search bind sites, carry out flexible docking with cofactor pyridoxal 5′-phosphate(PLP) and substrate cysteine and hereby detect its key residues. Through these procedures, the detail conformations of PLP-IscS(P-I) and cysteine-PLP-IscS(C-P-I) complexes were obtained. In P-I complex, the residues of Lys208, His106, Thr78, Ser205, His207, Asp182 and Gln185 have large interaction energies and/or hydrogen bonds fixation with PLP. In C-P-I complex, the amino group in cysteine is very near His106, Lys208 and PLP, the interaction energies for cysteine with them are very high. The above results are well consistent with those experimental facts of the homologues from other sources. Interestingly, the four residues of Glu105, Glu79, Ser203 and His180 in P-I docking and the residue of Lys213 in C-P-I docking also have great interaction energies, which are fitly conservation in IscSs from all kinds of sources but have not been identified before. From these results, this gene can be confirmed at 3D level to encode the iron-sulfur cluster assembly protein IscS and subsequently play a sulfur traffic role. Furthermore, the substrate cysteine can be presumed to be effectively recruited into the active site. Finally, the above detected key residues can be conjectured to be directly responsible for the bind and/or catalysis of PLP and cysteine.     

基于滑模控制的四旋翼飞行器鲁棒三维轨迹跟踪

近年来,无人自主飞行器在军事和民用的众多领域引起了人们的关注,而其轨迹跟踪任务一直是一个热门研究课题。本文提出了一种鲁棒滑模控制,用于控制四旋翼无人机在存在扰动和参数不确定的情况下进行三维轨迹跟踪。首先,建立了一个具有6个方位的四旋翼飞行器的非线性动力学模型。然后,设计了针对质量、惯性和刚度不确定因素的滑模控制器。通过在Matlab Simulink和Universal Mechanism软件系统中进行建模模拟,验证了控制器的三维跟踪效果。最后,使用Pelican四旋翼平台进行了进一步的实验验证,在水平和垂直轴上施加扰动以验证其鲁棒性。仿真和实物验证结果都表明,四旋翼飞行器对特定轨迹的跟踪效果和鲁棒性是令人满意的,证实了所提出的滑模控制算法的正确性和有效性。     

Tracking error analysis and simulation of FLL-assisted PLL

In order to solve problems in high dynamic environment, a frequency-locked loop (FLL) assisted phase-locked loop (PLL) is put forward for carrier tracking. On the basis of the analysis of discriminators, the total phase error of the tracking loop is analyzed and a general error expression is derived. By using linearization and Jaffe-Rechtin coefficients, the performance of a special first order FLL-assisted second order PLL is analyzed to get a closed expression. Analysis results and simulations show that there exist an optimal FLL loop bandwidth and a optimal PLL loop bandwidth which can make the phase jitter much less than that when the PLL is used alone.     

长链烷基酰胺基咪唑啉合成进程的在线红外研究(英文)

利用咪唑啉含有两个氮原子的五元杂环化合物特殊结构,在其合成过程中对官能团"枝接"其他功能基团,使之成为具有特殊功能的化学品,是目前国际上合成功能高分子材料研究的热点。采用硬脂酸和二乙烯三胺反应得到咪唑啉化合物,利用在线红外分析反应进程,得到一系列在线连续官能团吸收峰红外光谱图和官能团吸光度随反应时间的变化谱图。研究结果表明合成反应初期是一个物理化学反应过程;在反应过程中目标产物存在一个最低点区域,在特征官能团上"枝接"其他官能团时,应有效地避免该反应时间区域。     

新型硅-丙核/壳乳液的制备与表征

以对甲苯磺酸(PTSA)为催化剂,十二烷基苯磺酸钠(DBSA-Na)和OP-10为复合乳化剂,选用八甲基环四硅氧烷(D4)、四甲基四乙烯基环四硅氧烷(Vi-D4)作为有机硅单体,通过乳液聚合工艺制备硅油中间体,然后将其与丙烯酸酯类共聚,通过对工艺方法、配方的调整得到了性能优良的硅-丙乳液。探讨了乳化剂加入量、种子乳液量、乙烯基硅含量(Vi-D4用量)、活性物含量等因素对硅-丙乳液转化率和接枝率以及乳胶粒形貌和乳液粒径分布的影响。结果表明,乳化剂质量分数0.8%,种子乳液质量分数30%,V(D4)∶V(Vi-D4)=4∶1,活性物质量分数30%时得到了转化率和接枝率高的硅-丙乳液。电镜照片显示,粒子呈明显的核壳结构。粒径分布图显示,乳液粒径分布较窄,平均粒径在100 nm左右。     

三峡工程永久船闸中隔墩岩体变形模拟研究

运用离散单元法 (DEM )与有限单元法 (FEM )等数值模拟方法 ,全面地对长江三峡工程永久船闸二闸室至三闸首部分的中隔墩岩体分别在施工期和运行期的变形规律进行了模拟研究 .综合分析结果表明 :垂直于闸室轴线的水平位移在开挖完成后基本处于稳定状态 ,而在运行期有所减少 ;平行于闸室轴线的水平位移总体向下游发展 ;而垂直方向的位移先表现为回弹 ,后发生沉降     

Three-dimensional bistatic interferometric ISAR imaging

An approach based on interferometry technique is proposed for three-dimensional( 3D) bistatic inverse synthetic aperture radar( ISAR) imaging. It is converted to a monostatic problem by using the theory that a bistatic radar equals a monostatic radar located on the bisector of bistatic angle. Then,interferometric phases extracted from a pair of cross shaped antennas are used to estimate the height and associated rotational velocity.Finally,numerical simulations are provided to evaluate this method.     

Behavior and design method of square-tubed reinforced concrete short columns under axial compression

The behavior of square-tubed reinforced concrete (STRC) short columns subjected to axial compression was studied in detail with an accurate nonlinear finite element model (FEM) . Different width to thickness ratios (D/t = 50 150) of the steel tube and the compressive strength of concrete (C80 and C50) were adopted in this research. The axial load strength,steel tube strain and load-shortening response were determined from FEM and the analysis results from FEM were compared with those from experiment. The analysis and test results indicate that the concrete strength little affectes the confinement of the steel tube on the concrete. The transverse stress of the tube at the axial load point increases with the increment in the width to thickness ratio. Based on the results from FEM and experiment,a formula for the prediction of the axial load strength was proposed in this paper.     

2D Augmented Coprime Array Geometry Based on the Difference and Sum Coarray Concept

The concept of difference and sum (diff-sum) coarray has attracted a lot of attentions in the estimation of direction-of-arrival (DOA) for the past few years, due to its high degrees-of-freedom (DOFs). A vectorized conjugate augmented MUSIC (VCA-MUSIC) algorithm is applied to generate an equivalent signal model which contains the virtual sensor positions of both the difference and sum of the physical sensors in the two-dimensional (2D) arrays, by utilizing both the spatial and temporal information. Besides, an augmented 2D coprime array configuration is presented with the basis on the concept of difference and sum coarray. By compressing the inter-element spacing of one subarray and introducing the proper separation between the two subarrays of 2D coprime array, the redundancy between the difference coarray and the sum one can be reduced so that more virtual sensors in both coarrays can make contributions to the DOFs. As a result, a much larger consecutive area in the diff-sum coarray can be achieved, which can significantly increase the DOFs. Numerical simulations verify the superiority of the proposed array configuration.     

10Gb/s和40Gb/s RZ-DPSK电预失真系统中非线性效应的研究

通过仿真研究了10和40Gb/s RZ-DPSK电预失真(EPD)系统中的自相位调制(SPM)和交叉相位调制(XPM)等非线性效应。EPD系统中的非线性效应比光色散补偿(ODC)中的大,但在不同比特率下非线性效应不同。对800km标准单模光纤(SSMF)传输的仿真的结果表明:单信道传输时受到SPM影响,比特率为10Gb/s的EPD系统的非线性阈值比ODC系统的小6dBm以上,而当比特率为40Gb/s时的EPD系统非线性阈值只比ODC系统小2dBm。波分复用(WDM)系统中受到SPM和XPM的影响,比特率为10Gb/s的EPD系统的非线性阈值比ODC系统的小6dBm,而比特率为40Gb/s时的EPD系统非线性阈值比ODC系统的小2dBm。研究结果表明,当比特率升高时,EPD系统的非线性效应减弱。     

OFDM系统中基于时域干扰自消除的载波间干扰抑制技术

为了降低信道时变造成的载波间干扰(ICI)对正交频分复用(OFDM)系统性能的影响,提出了基于时域干扰自消除(TDISC)的ICI抑制方案和基于导频辅助估计的次优合并TDISC算法。仿真与分析表明,该算法能有效对抗信道中的时变衰落,提高OFDM在高速移动环境中的系统性能。     

Co-simulation platform for single-shaft parallel HEVs based on Cruise+Matlab/Simulink

We reversely analyzed the energy management strategy （EMS） for a single-shaft parallel hybrid electric vehicle （HEV）, and build a forward co-simulation platform based on Cruise and Matlab. The vehicle dynamics model is built with Cruise, and control model is set up with Matlab/Simulink environment. The data between the two models are transferred by the Matlab API interface in Cruise. After mechanical and signal connections are completed, we establish the computing tasks and take the simulations of vehicle＇ s power performance, economy, and emission performance. The simulation results match the actual measurement results, which show that the co-simulation platform is correct and feasible. The platform can be used not only for a basic simulation platform to optimize further EMS, but also for the development of actual control system.     

尼龙11/热膨胀石墨纳米复合材料的制备与表征

采用直接熔融共混的方法制备了尼龙11/热膨胀石墨纳米复合材料,用X射线衍射(XRD)、热重分析(TGA)、扫描电子显微镜(SEM)、透射电子显微镜(TEM)、拉伸和电导率测试等手段研究了尼龙11/热膨胀石墨(PA11/TEG)纳米复合材料的微观结构和性能.结果表明,石墨的高温热处理能有效剥离石墨片层,单独的石墨片层厚度...     

基于NLOS环境下的TOA/AOA混合定位算法

非视距传播(NLOS)误差是影响各种蜂窝网络定位精度的主要原因.通过计算波达时间(TOA)和波达角(AOA)相对于移动台(MS)参考位置的残差来对NLOS误差进行鉴别,找出含有NLOS的基站.然后利用所得到的关于NLOS的信息,对算法进行加权处理.仿真实验表明,该算法有效的降低了NLOS的影响,可以得到更好的位置估计结果.     

MIDAS/GTS FLAC3D耦合建模新方法及其应用

针对FLAC^3D面向复杂地质体与结构工程前处理建模存在的技术困难与不足,提出MIDAS／GTS—FLAC^3D耦合建模新方法。即先利用MIDAs／GTS进行三维几何建模和网格划分,然后,基于对两类软件中单元、节点数据关系的差异分析,应用MATLAB编写MIDAS／GTS—FLAC^3D接口程序,实现了MIDAs／GTS环境下建模的单元、节点信息导入FLAC^3D的数据转换。通过下伏采空区矾水沟大桥一师婆沟隧道复杂工程建模实例,验证了MIDAS／GTS-FLAC^3D耦合建模方法的可行性和有效性,为FLAC^3D构建三维复杂工程模型提供了新的思路。     

Effect of solvent on the crystal morphology of royal demolition explosive

Important crystal faces that dominate the crystal morphology of royal demolition explosive (RDX) in vacuum were analyzed with the attachment energy (AE) method. Molecular dynamics (MD) simulations were used to calculate the interaction energies between these crystal faces and different solvent molecules for an attachment energy correction. Growth habits in the presence of different solvents were generated. The results showed that some crystal faces in solutions became morphologically more important than that in vacuum while others became less important. Thus, crystal shape and surface property changed a lot with the variation of crystal faces. The results from calculation were in agreement with those from the re-crystallization experiment, which indicated that cyclohexanone (CH) was a promising solvent to modify the crystal morphology of RDX for obtaining products with regular shape and high purity, while butyrolactone (BL) played a great role in improving the surface electrostatic property of RDX.     

Improved MOEA/D for Dynamic Weapon-Target Assignment Problem

Conducting reasonable weapon-target assignment (WTA) with near real time can bring the maximum awards with minimum costs which are especially significant in the modern war. A framework of dynamic WTA (DWTA) model based on a series of staged static WTA (SWTA) models is established where dynamic factors including time window of target and time window of weapon are considered in the staged SWTA model. Then, a hybrid algorithm for the staged SWTA named Decomposition-Based Dynamic Weapon-target Assignment (D-DWTA) is proposed which is based on the framework of multi-objective evolutionary algorithm based on decomposition (MOEA/D) with two major improvements: one is the coding based on constraint of resource to generate the feasible solutions, and the other is the tabu search strategy to speed up the convergence. Comparative experiments prove that the proposed algorithm is capable of obtaining a well-converged and well diversified set of solutions on a problem instance and meets the time demand in the battlefield environment.     

MOEA/D聚合函数的二次泛化及其优化性能分析

基于分解的多目标进化算法（Multi-objective Evolutionary Algorithm Based on Decomposition,MOEA/D）是多目标优化算法的一个重要分支,多目标优化的关键问题是如何在算法的收敛性和散布性之间达到良好的平衡.目前主流算法的聚合函数存在着不同的优缺点,尤其是当使用切比雪夫方法选择个体时,经常出现个体偏离权重现象,个体和权重间得不到很好的粘合.本文基于此提出了一种新的聚合函数方法,提高了MOEA/D的性能.该聚合函数的函数形式为二次函数,种群个体在该函数下的等高线是一条二次曲线（本文称双曲线函数方法,Hyperbola Function Method,HYB）,是对目前存在的聚合函数的一种泛化形式.该HYB方法相比PBI （Penalty-based Boundary Intersection）方法更强调收敛性,能更容易地在收敛性散布性之间达到平衡.本文测试了MOKP问题及DTLZ系列等测试函数,并与其他算法进行了实验对比,结果显示HYB方法更稳定有效且种群在收敛速度上有一定的提高.     

搅拌容器内氧气非均相传质过程的数值模拟

着重考察了搅拌器类型以及搅拌转速对氧气动态传质过程的影响,通过采用计算流体力学 (computational fluid dynamics,CFD) 对氧气动态传质过程进行了数值模拟,同时结合实验,对模拟结果进行了验证.结果表明,（1）采用Fluent软件并结合用户自定义方程（user defined function,UDF）能够很好地模拟出实际搅拌器内流场分布,模拟结果与采用粒子成像技术（particle image velocity,PIV）的实验测量结果相符;（2）采用氧气传质模型能预测氧气在搅拌器内的动态传质过程,同时氧气浓度与溶解时间的对数关系式能较好描述试验搅拌器内氧气动态传质过程;（3）在相同搅拌速度下,圆盘涡轮式搅拌器产生的湍流动能分布范围要大于桨式搅拌器产生的湍流动能,而且湍流动能分布更均匀,湍流强度更大.因此采用圆盘涡轮式搅拌器有利于增强氧气传质过程的进行;（4）在搅拌器类型相同时,随着转速的增加,容器内溶解氧浓度随之增加;圆盘涡轮式搅拌器比桨式搅拌容器内溶解氧的浓度要高,圆盘涡轮式搅拌器更有助于氧气的传质.     

Fabrication and properties of degradable PPC/EVOH/starch/CaCO<Subscript>3</Subscript> composites

Thermally stable and biodegradable composites from poly （propylene carbonate） （PPC）, poly （ethylene-co-vinyl alcohol） （EVOH）, starch and CaCO3 were fabricated by melt blending. Differential scanning calorimetry （DSC）, differential thermal analysis/thermal gravimetric analysis （DTA/TGA）, tensile test and scanning electron microscope （SEM） were performed to investigate the miscibility, thermal behavior and tensile properties of the PPC/EVOH/Starch/CaCO3 composites. DSC results indicate that the introduction of EVOH could improve the compatibility between PPC and starch to some extent because of the interfacial interaction between PPC and EVOH, leading to an increase in tensile strength. The tensile strength began to decrease when more starch was added due to the aggregation of starch particles. SEM examination showed the good interracial bonding between the fillers and polymeric components. The incorporation of both EVOH and fillers can greatly increase the thermal stability of PPC matrix. The PPC/EVOH/Starch/CaCO3 composites can be melt processed and can be used as a common biodegradable material for a wide application.