Ground state of lutetium dimer by density functional methods

Bond distances, vibrational frequencies and dissociation energies for the ground state of Lu-2 were studied by density functional methods B3LYP, B3PW91, BLYP, BHLYP, BP86, B3P86, MPW1PW91, PBE1PBE and SVWN with CEP-121G and SDD basis sets. Singlet state is predicted to be the most stable. CEP-121G has a better overall performance than SDD. At CEP-121G basis set, all density functional methods used in this study perform well in reproducing the spectroscopic constants.

Electronic structures of 3d-metal mononitrides

Bond distances, vibrational frequencies, electron affinities, ionization potentials, and dissociation energies of the title molecules in neutral, positively, and negatively charged ions were studied by use of density functional methods B3LYP, BLYP, BHLYP, BPW91, and B3PW91. The calculated results are compared with experiments and previous theoretical studies. It was found that the calculated properties are highly dependent on the functionals employed, in particular for the dissociation energy and vibrational frequency. For neutral species, pure density functional methods BLYP and BPW91 have relatively good performance in reproducing the experimental bond distance and vibrational frequency. For cations, hybrid exchange functional methods B3LYP and B3PW91 are good in predicting the dissociation energy. For both neutral and charged species, BHLYP tends to give smaller dissociation energy.

Studies on the adsorption property of NO on the Ni-based mixed oxide catalysts with Perovskite-like (ABO(3) and A(2)BO(4)) structure

The mixed oxides LaNiO3, La0.1Sr0.9NiO3, La2NiO4 and LaSrNiO4 with perovskite (ABO(3)) and related(A(2)BO(4)) structures were prepared and the adsorption property for NO and the catalytic activity for NO decomposition over these oxidse were also tested. The catalysts were characterized by means of BET surface measurement, chemical analysis, NO-TPD etc.. It was shown that the adsorption amount of NO is correlated with the concentration of oxygen vacancy formed and the adsorption type and strength of NO are related to the valence of metallic ion. Generally there are three kinds of adsorption species, NO-, NO+ and NO on the mixed oxides, among them the negative adsorpion species (NO-) are active for NO decomposition. The weaker the adsorption of oxygen on the catalyst is, the faster the mobility of oxygen is and the easier the redox process takes place in reproducing the active sites in which the oxygen species (O-, O2-) would participate.

Analysis of the sea-level variability along the Chinese coast and estimation of the impact of a CO2-perturbed atmospheric circulation

The relationship between monthly sea-level data measured at stations located along the Chinese coast and concurrent large-scale atmospheric forcing in the period 1960-1990 is examined. It is found that sea-level varies quite coherently along the whole coast, despite the geographical extension of the station set. A canonical correlation analysis between sea-level and sea-level pressure (SLP) indicates that a great part of the sea-level variability can be explained by the action of the wind stress on the ocean surface. The relationship between sea-level and sea-level pressure is analyzed separately for the summer and winter half-years. In winter, one factor affecting sea-level variability at all stations is the SLP contrast between the continent and the Pacific Ocean, hence the intensity of the winter Monsoon circulation. Another factor that affects coherently all stations is the intensity of the zonal circulation at mid-latitudes. In the summer half year, on the other hand, the influence of SLP on sea-level is spatially less coherent: the stations in the Yellow Sea are affected by a more localized circulation anomaly pattern, whereas the rest of the stations is more directly connected to the intensity of the zonal circulation. Based on this analysis, statistical models (different for summer and winter) to hindcast coastal sealevel anomalies from the large-scale SLP field are formulated. These models have been tested by fitting their internal parameters in a test period and reproducing reasonably the sea-level evolution in an independent period. These statistical models are also used to estimate the contribution of the changes of the atmospheric circulation on sea-level along the Chinese coast in an altered climate. For this purpose the ouput of 150 year-long experiment with the coupled ocean-atmosphere model ECHAM1-LSG has been analyzed, in which the atmospheric concentration of greenhouse gases was continuously increased from 1940 until 2090, according to the Scenario A projection of the Intergovermental Panel on Climate Change. In this experiment the meridional (zonal) circulation relevant for sea-level tends to become weaker (stronger) in the winter half year and stronger (weaker) in summer. The estimated contribution of this atmospheric circulation changes to coastal sea-level is of the order of a few centimeters at the end of the integration, being in winter negative in the Yellow Sea and positive in the China Sea with opposite signs in the summer half-year.

基于CAN总线的机器人示教盒通讯系统的设计

研发了基于CAN总线的新型机器人示教盒系统,采用ARM芯片为核心,并在其上运行了实时操作系统μC/OS-II。设计了一套CAN网络通讯协议,实现了一个示教盒同时示教多台机器人的一对多示教模式,在很大程度上改进和提高了机器人示教盒的性能。

Global Translation Preferred Active Contour

具有全局平移优先属性的主动轮廓更适于目标跟踪。演化轮廓具有的全局平移优先性可以理解为沿轮廓的速度场具有相等的倾向。根据此思想,通过定义在曲线扰动集合上的新内积空间导出了一种简单,具有平移优先的梯度流。新的内积空间由于是通过向H0主动轮廓对应的內积空间引入曲线扰动的方差获得,所以此主动轮廓称为方差主动轮廓。方差主动轮廓是将H0主动轮廓与其对应的平均梯度流通过加权求和获得,而H1主动轮廓则是通过H0主动轮廓与特定类型的核函数进行卷积得到。因此方差主动轮廓实现时更简单和快速。最后给出了H0,H1和方差主动轮廓在频域与时域的分析。

数字制造环境下的加工过程仿真验证技术研究

生产线数字制造环境是数字化工厂的核心 ,而加工过程的仿真与验证技术构成生产线数字系统的底层结构与制造过程数字化分析的主要内容。分析了目前加工过程在几何仿真与物理仿真方面的研究情况、研究方法与存在问题 ,就该项技术向生产线数字制造环境融合的关键技术 ,即综合设备数字样机的完整数字加工环境的建立及加工过程仿真与上层制造环境的信息集成等进行分析与研究

离群模糊核聚类算法

一般说来,离群点是远离其他数据点的数据,但很可能包含着极其重要的信息.提出了一种新的离群模糊核聚类算法来发现样本集中的离群点.通过Mercer核把原来的数据空间映射到特征空间,并为特征空间的每个向量分配一个动态权值,在经典的FCM模糊聚类算法的基础上得到了一个特征空间内的全新的聚类目标函数,通过对目标函数的优化,最终得到了各个数据的权值,根据权值的大小标识出样本集中的离群点.仿真实验的结果表明了该离群模糊核聚类算法的可行性和有效性.

机器人生产线仿真系统开发相关技术研究

针对机器人生产线数字化仿真设计、验证环境 ,讨论了工业机器人及生产线仿真研究现状及存在问题 ,提出机器人虚拟样机设计思想 ,构成机器人生产线连续制造过程仿真的重要组成部分。同时分析生产线仿真中针对离散制造事件的处理方法 ,应用面向对象技术进行生产线离散制造过程建模 ,成为进行生产线仿真的有效研究手段

加工过程物理仿真技术研究

加工过程仿真是虚拟制造的底层关键技术 ,同时也是数字化制造系统的重要组成部分 ,而物理仿真是其中的研究重点和难点。建模难 ,通用性和实用性差是目前物理仿真中存在的主要问题。文章总结了物理仿真的研究内容和方法 ,分析了研究中存在的问题及加工过程建模的常用方法

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。

CIM思想指导下的工业自动化总体技术

工业自动化总体技术是在ＣＩＭ思想指导下产生的实施ＣＩＭ的关键技术。总体技术的核心是总体设计与总体集成技术。本文言及总体技术产生的背景，其宗旨与含义，总体技术方法学，工业自动化系统体系结构与参考模型，以及实践总体技术的概况动向。

机器人语言研究

本文从信息控制的角度出发将机器人语言定义为能处理某些特定的“外部设备”的计算机程序设计语言。并将机器人语言成份分为两大部分,即机器人核心语言和机器人专用语言。然后分别综述了机器人专用语言和机器人核心语言的进展情况。

人工智能及智能控制系统概述

本文扼要地概述了人工智能与智能控制系统的发展情况.全文分五个部份:1)前言;2)人工智能的历史及主要研究课题;3)人工智能核心问题的研究与进展;4)智能控制系统;5)结论.本文提出应用人工智能的基本原理,特别是专家咨询系统的基本思想,建立新型的控制系统——智能控制系统,来解决复杂大系统的辨识和控制中一些难解决的问题.

在51单片机上移植uC/OS—II关键问题的解决

由于MCS-51系列微控制器存在着硬件堆栈小的结构缺陷,无法满足多任务环境下进行任务切换的需求,因此很难将uC/OS—II移植到MCS-51系列微控制器上。本文给出的"堆栈映射"方式很好的解决了这个问题。同时还对uC/OS—II移植过程中一些关键性问题给予了详细的论述。包括:uC/OS—II可移植的条件、内核配置和裁剪以及内核调试。