Molecular/Cluster Statistical Thermodynamics Methods To Simulate Quasi-Static Deformations At Finite Temperature

The rapid evolution of nanotechnology appeals for the understanding of global response of nanoscale systems based on atomic interactions, hence necessitates novel, sophisticated, and physically based approaches to bridge the gaps between various length and time scales. In this paper, we propose a group of statistical thermodynamics methods for the simulations of nanoscale systems under quasi-static loading at finite temperature, that is, molecular statistical thermodynamics (MST) method, cluster statistical thermodynamics (CST) method, and the hybrid molecular/cluster statistical thermodynamics (HMCST) method. These methods, by treating atoms as oscillators and particles simultaneously, as well as clusters, comprise different spatial and temporal scales in a unified framework. One appealing feature of these methods is their "seamlessness" or consistency in the same underlying atomistic model in all regions consisting of atoms and clusters, and hence can avoid the ghost force in the simulation. On the other hand, compared with conventional MD simulations, their high computational efficiency appears very attractive, as manifested by the simulations of uniaxial compression and nanoindenation. (C) 2008 Elsevier Ltd. All rights reserved.

Entanglement purification based on photonic polarization parity measurements

We present an entanglement purification protocol for photonic mixed entangled states based on the two-mode polarization nondemolition parity detectors. Without the use of the controlled-NOT (CNOT) operations, the efficiency of our protocol can nearly approach that of the CNOT protocol. The total successful probability of our protocol can be nearly enhanced to the quantity twice as large as that of the linear-optics-based protocol. Besides, our protocol adopts common photon detectors rather than the sophisticated single-photon detectors required in the linear-optics-based protocol.

Reducing organic substances from anaerobic decomposition of hydrophytes

Oxidation-reduction properties of surface sediments are tightly associated with the geochemistry of substances, and reducing organic substances (ROS) from hydrophytes residues may play an important role in these processes. In this study, composition, dynamics, and properties of ROS from anaerobic decomposition of Eichhornia crassipes (Mart.) Solms, Potamogenton crispus Linn, Vallisneria natans (Lour.) Hara, Lemna trisulca Linn and Microcystis flos-aquae (Wittr) Kirch were investigated using differential pulse voltammetry (DPV). The type of hydrophytes determined both the reducibility and composition of ROS. At the peak time of ROS production, the anaerobic decomposition of M. flos-aquae produced 6 types of ROS, among which 3 belonged to strongly reducing organic substance (SROS), whereas there were only 3-4 types of ROS from the other hydrophytes, 2 of them exhibiting strong reducibility. The order of potential of hydrophytes to produce ROS was estimated to be: M. flos-aquae > E. crassipes > L. trisulca > P. crispus approximate to V. natans, based on the summation of SROS and weakly reducing organic substances (WROS). The dynamic pattern of SROS production was greatly different from WROS. The total SROS appeared periodic fluctuation with reducibility gradually weakening with incubation time, whereas the total WROS increased with incubation time. Reducibility of ROS from hydrophytes was readily affected by acid, base and ligands, suggesting that their properties were related to these aspects. In addition to the reducibility, we believe that more attention should be paid to the other behaviors of ROS in surface sediments.

Sorptive interaction between goethite and strongly reducing organic substances from anaerobic decomposition of green manures

Strongly reducing organic substances (SROS) and iron oxides exist widely in soils and sediments and have been implicated in many soil and sediment processes. In the present work, the sorptive interaction between goethite and SROS derived from anaerobic decomposition of green manures was investigated by differential pulse voltammetry (DPV). Both green manures, Astragaltus sinicus (Astragalus) and Vicia varia (Vicia) were chosen to be anaerobically decomposed by the mixed microorganisms isolated from paddy soils for 30 d to prepare different SROS. Goethite used in experiments was synthesized in laboratory. The anaerobic incubation solutions from green manures at different incubation time were arranged to react with goethite, in which SROS concentration and Fe(II) species were analyzed. The anaerobic decomposition of Astragalus generally produced SROS more in amount but weaker in reducibility than that of Vicia in the same incubation time. The available SROS from Astragalus that could interact with goethite was 0.69 +/- 0.04, 0.84 +/- 0.04 and 1.09 +/- 0.03 cmol kg(-1) as incubated for 10, 15 and 30 d, respectively, for Vicia, it was 0.12 +/- 0.03, 0.46 +/- 0.02 and 0.70 +/- 0.02 cmol kg(-1). One of the fates of SROS as they interacted with goethite was oxidation. The amounts of oxidizable SROS from Astragalus decreased over increasing incubation time from 0.51 +/- 0.05 cmol kg(-1) at day 10 to 0.39 +/- 0.04 cmol kg(-1) at day 30, but for Vicia, it increased with the highest reaching to 0.58 +/- 0.04 cmol kg(-1) at day 30. Another fate of these substances was sorption by goethite. The SROS from Astragalus were sorbed more readily than those from Vicia, and closely depended upon the incubation time, whereas for those from Vicia, the corresponding values were remarkably less and apparently unchangeable with incubation time. The extent of goethite dissolution induced by the anaerobic solution from Vicia was greater than that from Astragalus, showing its higher reactivity. (c) 2008 Published by Elsevier Ltd.

Stable multiplication gain in GaN p-i-n avalanche photodiodes with large device area

Visible-blind p-i-n avalanche photodiodes (APDs) were fabricated with high-quality GaN epilayers deposited on c-plane sapphire substrates by metal-organic chemical vapour deposition. Due to low dislocation density and a sophisticated device fabrication process, the dark current was as small as similar to 0.05 nA under reverse bias up to 20V for devices with a large diameter of 200 mu m, which was among the largest device area for GaN-based p-i-n APDs yet reported. When the reverse bias exceeded 38V the dark current increased sharply, exhibiting a bulk avalanche field-dominated stable breakdown without microplasma formation or sidewall breakdown. With ultraviolet illumination (360 nm) an avalanche multiplication gain of 57 was achieved.

Capillary electrochromatographic separation of ionizable compounds with a molecular imprinted monolithic cationic exchange column

A polymer-based monolithic capillary column imprinted with 4-aminopyridine (4-AP) was prepared by a thermally-initiated polymerization process; and its performance as a capillary electrochromatographic medium was evaluated in separating 4-AP and 2-AP isomers. The effects of experimental parameters, such as pH value and ionic strength of the buffer, the acetonitrile content in the mobile phase, and the applied voltage, on the resolution of these isomers had been carefully investigated. It was found that in the retention process there were interplays of multiple mechanisms of ion-exchange, molecular imprinting, and electrophoresis. These mechanisms allowed more sophisticated control of experimental parameters in the separation of ionizable compounds.

Robust core-shell supramolecular assemblies based on cationic vesicles and ring-shaped {Mo-154} polyoxomolybdate nanoclusters: Template-directed synthesis and characterizations

Substantial progress has been made recently in extending the supramolecular assembly of biomimetic structures to vesicle-based sophisticated nanocomposites and mesostructures. We report herein the successful preparation of unilamellar surfactant vesicles coated with a monolayer of ring-shaped {Mo-154} polyoxometalate (POM) nanoclusters, (NH4)(28)[Mo-154 (NO)(14)O(448)Hi(4)(H2O)(70)].approximate to 350H(2)O, by coulomb attractions using preformed didodecyldimethylammonium bromide (DDAB) surfactant vesicles as templates. The resultant vesicle-templated supramolecular assemblies are robust (they do not disintegrate upon dehydration) both at room-temperature ambient and vacuum conditions, as characterized by conventional transmission electron microscopy (TEM) and atomic force microscopy (AFM). The flexibility of the complex soft assemblies was also revealed by AFM measurements. The effect of POM-vesicle coulomb attractions on the dimensions of the templating vesicles was also investigated by using dynamic light scattering (DLS).Although origins of the structure stability of the as-prepared supramolecular assemblies are not clear yet, the nanometer scale cavities and the related properties of macroions of the POM clusters may play an important role in it.

Synthesis of fluorene-based oligomeric organoboron reagents via Kumada, Heck, and stille cross-coupling reactions

Boronic pinacol ester group is not reactive in Kumada, Heck and Stille coupling reaction conditions. Fluorene-based sophisticated organoboron compounds were synthesized by means of Palladium catalyzed Kumada, Heck and Stille cross-coupling reactions from halofluorenyl boronic esters.

机器人视觉导航中的实时在线识别算法研究

随着移动机器人应用范围的日益扩展，在动态、非结构化环境下提高其自主导航能力已经成为移动机器人研究领域迫切需要解决的问题。在机器人自主导航关键技术中，识别技术是最难解决、也是最急需解决的问题。视觉作为导航中的重要传感器，与其他传感器相比具有信息量大、重量轻便、功耗低等诸多优势，因此基于视觉的识别技术也被公认为最具潜力的研究方向。 本文以国防基础研究项目和中科院开放实验室基金项目为依托，以沈阳自动化所自主研发的“轮腿复合结构机器人”和“无人机”为实验平台，针对地面自主机器人和无人机自主导航中迫切需要解决的应用问题，有针对性的展开研究，旨在提高移动机器人在动态、非结构化环境下的适应能力。 本论文的主要内容如下： 首先，为了提高复杂环境下地面移动机器人的自主能力，本文提出了一种基于立体视觉的面向室外非结构化环境障碍物检测算法。文中首先给出了一种可以从V视差图(V-disparity image)中有效估计地面主视差（Main Ground Disparity, MGD)的方法。随后，我们利用由粗到精逐步判断的方式，来识别疑似障碍和最终障碍并对障碍进行定位。最后，该方法已在地面自主移动平台得到实际应用。通过在各种场景下的实验，验证了该方法的准确性和快速性。 其次，以无人机天际线识别为背景，提出了一种准确、实时的天际线识别算法，并由此估计姿态角。通过对天际线建立能量泛函模型，利用变分原理推出相应偏微分方程。在实际应用中出于对实时性的考虑，引入分段直线约束对该模型进行简化，然后利用由粗到精的思想识别天际线。具体做法是：首先，对图像预处理并垂直剖分，然后利用简化的水平直线模型对天际线进行粗识别，通过拟合获得天际线粗识别结果，最后在基于梯度和区域混合开曲线模型约束下精确识别天际线，并由此估计无人机滚动和俯仰姿态角。 第三，通过对红外机场跑道的目标特性进行分析，文中设计了一种新的基于1D Haar 小波的并行的红外图像分割算法的；然后，有针对性的对分割区域提取特征；最后，两种常用的识别方法，支持向量机（SVM）和投票法（Voting）被用于对疑似目标区域进行分类和识别。通过对实际视频和红外仿真图片的测试，验证了本文算法的快速性、可靠性和实时性，该算法每帧平均处理时间为30ms。 最后，针对无人机空中巡逻中对人群进行自动监控所遇到的问题，通过将此类问题简化为固定视角下人流密度监测问题，提出了一种全新的基于速度场估计的越线人流计数和区域内人流密度估计算法。 首先，该算法把越线的人流当成运动的流场，给出了一种有效估计1D速度场的运动估计模型；然后，通过对动态人流进行速度估计和积分，将越线人流的拼接成动态区域；最后，对各个动态区域提取面积和边缘信息，利用回归分析实现对人流密度估计。该方法与以往基于场景学习的方法不同，本文是一种基于角度的学习，因此便于实际应用。

供应链中物流及信息流管理

供应链管理使企业在变化的市场环境中有效地与其它企业合作 ,取得集体竞争优势。本文首先讨论了后勤学与供应链管理的定义和之间的关系。本文认为供应链管理的核心是物流与信息流的控制。物流控制决策主要包括操作层次的库存补充和运输路径规划 ,以及战略层次的设施地点规划。信息流管理跨越部门与企业的界限将相关的应用集成起来。动态联盟协调各企业内部的生产经营活动 ,战略性地决定物流与信息流的构形。

基于知识的CIMS过程集成控制系统研究

在信息集成的基础上如何有效地实现功能集成，本文提出了基于知识的ＣＩＭＳ过程集成的机理，强调在ＣＩＭＳ环境下实现对任务的有效管理和优化控制，以便整体上实现ＣＩＭＳ的功能集成，实现系统的最优目标。

混合模式识别系统研究

讨论基于多种分类方法的模块组合实现的混合模式识别系统，它不同于利用多分类器输出结果表决的集成系统．提出两个系统：一个面向印刷体汉字文本识别，另一个面向自由手写体数字识别．利用多种特征和多种分类方法的组合、部分识别信息控制混淆字判别策略以及提出的动态模板库匹配后处理方法，使系统的性能与传统单一分类器系统比较，获得明显改善．实验表明：多方法多策略混合是解决复杂和增强系统鲁棒性的一条途径

金川矿山岩体移动规律及竖井变形、破坏机理研究

The Jinchuan Nickel Mine is the largest underground mine with cut-and-fill mining in China. It is very difficult to be exploited for very low safety stability of rock mass caused by complex geological conditions, developed faults, cracked rock mass and high stress. In this paper, the laws of rock mass movement、mechanics of shaft deformation and destroy were analyzed based on the collection of date, the detailed field engineering investigations, ground movement monitoring by GPS, theoretical analysis and numerical simulation. According to the GPS monitoring result of ground surface movement, there are different ground movement characteristics among the three Mine area of Jinchuan Nickel Mine. In No. 2 Mine area, the ground movement funnel with apparent asymmetry is developing, the influence scope is larger in the up faulted block than in the down faulted block, and the centre of ground movement is moving along the up faulted block direction with increasing depth of mining. Moreover, the tunnels in the corresponding area with the centre of ground movement are damaged seriously. In Longshou Mine area, the ground movement funnel is also developing, but the moving path and the nonlinear characters are more sophisticated because of the long-term effects of open excavating and the effects of underground mining together. In No. 3 Mine area, the underground mining impact on surface is not serious for the time of mining activity is not for long, but the ground movement funnel is also forming now. The underground mining has caused widespread land subsidence in Jinchuan Nickel Mine area, but the phenomena of surface raise appeared in some partial areas of Longshou Mine area and No. 3 Mine area. Analysis proved that the reason for the open pit bottom raise is the slope deformation activation caused by the excavation from open pit into underground mine; and that the raise of surface in No.3 Mine area is caused by the effect of elastic foundation due to underground mining. Although the GPS Monitoring results show the amount of subsidence is increasing constantly, the subsidence rate has a descending tendency with fluctuation in Jinchuan No. 2 Mine area. The subsidence rate curve is a time function and exists an extreme point, the rate increasing before extreme point and decreasing after the extreme point ,but the scale of decreasing rate will be very small after the rate decreasing up to a certain degree, moreover, the characteristics is different among different areas, which have some relation with the distance to the mining section and the dip of the ore body. ArcView is GIS software, which we adopted as a development platform, and made secondary development by its development language “avenue”, through which we developed a ground movement analysis and forecast System for Jinchuan Nickel Mine, which contain three modules : management of ground movement information; analysis and evaluation of ground movement; and ground movement forecast. In the module of evaluation, using the technique of MATLAB6.5 program with VB6.0, the system can achieve the ANN prediction model for GPS monitoring data, data preparation results analysis and model integrated was realized by Avenue programming. Finally, the author analyzed the mechanical of deformation and destroy of the No. 14 shaft, and its repair and artificial-support effectiveness also given detailed demonstration in various aspect. The result showed that the reason for the destroy of No. 14 shaft is underground mining, and being the case, the destroy of the shaft also has its special features, which mainly contains forked stress contour for mining steep ore and fault effect caused by mining activities. The repair and artificial-support played some restrictions on the rock mass movement and deformation, but did not show a strong or marked effect. With the increasing of mining depth and large-scale, the closure rock of the shaft will still deformed, even be destroyed.

复杂断块群四维应力场模型及油藏预测

This paper is belonging to Chinese Petrochemical Corporation's key project. Although it is difficult and great workload, it has important theoretical and practical value. Its targets is to establish 4 dimension stress fields of complex fault block groups, and then to predict the forming mechanism and distribution rule of petroleum pools, by applying the most advanced theories, methods and technology and the most sophisticated software in highly explored zones. By means of multi-discipline theories, methods, technologies and multi-source information, using computer with maximum efforts, investigating the strata framework, structure framework, petroleum pool forming mechanism and forming mode of complex fault block groups, several results have been achieved as following: The fastigiated mode of Xianhe complex fault block groups was established, pointed out the control function of pool accumulate in Xianhe complex fault block groups Xianhe fastigiated complex fault block groups are the results of combining stress of extending, slipping and reversing, which formed in early Shahejie stage, changed and perplexed during Dongying stage and that control the forming and destruction of petroleum pools. By measuring the earth stress and rock mechanics parameters in the research region, the model of 4 dimension stress field and potential fields of migrating fluids was established from ES3 stage to current, with their space distribution and time evolve and petroleum accumulate. The fault-sealing model in Xianhe complex fault block groups was established, which reveal the sealing mechanism of petroleum about control-fault, made for petroleum pool prediction in complex fault block. The petroleum pool forming mode and mechanism in complex fault block was established. Petroleum distribution were predicted in three stress inverse zones, and remaining oil were point out in the high points of 2 micro-structures and the region with strong fault-sealing capabilities. (6). A set of theories, technology and methods of complex fault block petroleum pool have been developed, bring on an improvement of the development geology theory in continental fault depression lake basin, good economic benefits have been obtained by applying on both east and west areas of our country.

认知电位时空模式研究

This report mainly focused on methodology of spatiotemporal patterns (STP) of cognitive potentials or event-related potentials (ERP). The representation of STP of brain wave is an important issue in the research of neural assemblies. This paper described methods of parametric 3D head or brain modeling and its corresponding interpolation for functional imaging based on brain waves. The 3D interpolation method is an extension of cortical imaging technique. It can be used with transformed domain features of brain wave on realistic head or brain models. The simulating results suggests that it is a better method in comparison with the global nearest neighbor technique. A stable and definite STP of brainwave referred as microstate may become basic element for comprehending sophisticated cognitive processes. Fuzzy c-mean algorithm was applied to segmentation STPs of ERP into microstates and corresponding membership functions. The optimal microstate number was estimated with both the trends of objective function against increasing clustering number and the decorrelation technique base don microstate shape similarity. Comparable spatial patterns may occur at different moments in time with fuzzy indices and thus the serial processing limit generated from behavioral methods has been break through. High-resolution frequency domain analysis was carried out with multivariate autoregressive model. Bases on a 3D interpolation mentioned above, visualization of dynamical coordination of cerebral network was realized with magnitude-squared partial coherence. Those technique illustrated with multichannel ERP of 9 subjects when they undertook Strop task. Stroop effects involves several regions during post-perception stage with technique of statistical parameter mapping based F-test [SPM(F)]. As SPM(F) suggested task effects occurred within 100 ms after stimuli presentation involved several sensory regions, it may reflect the top-down processing effect.