氯化1-乙基-3-甲基烷基咪唑分子结构及其氢键作用能的密度泛函研究

采用量子化学密度范函方法计算研究了氯化1-乙基-3-甲基咪唑盐（[EMIM]C1）正负离子间相互作用的平衡构型和Cl^-离子从不同方位与咪唑阳离子的结合能．计算发现Cl^-可在咪唑环平面上结合形成离子键，其结合能为．368．97kJ／mol，还可与环上的三个H原子形成氢键，其氢键键长和结合能分别为0．2000nm／-378．03kJ／mol、0．2339nm／-344，69kJ／mol和0．2301nm／-346，01kJ／mol．结合能包括氢键作用能和正负离子的静电作用能，后者为主要贡献．从理论上展示了该离子液体的氢键结构．     

Electron kinetics of collision dominated r.f. bulk plasma in CO: The role of second-kind collisions

Electron energy distribution functions (EEDF) and related properties in the bulk region of the rf CO plasma at the reduced rf field frequency /p₀=×10⁷ sec^–1 torr^–1 have been calculated by solving the time-dependent spatially homogeneous Boltzmann equation in the presence of second-kind collisions and have been interpreted on a microphysical basis. The results show that second-kind collisions (vibrational and electronic) strongly affect the temporal evolution of EEDF, of the mean energy, and of the mean collision frequencies for vibrational and electronic excitation processes, as well as for ionization. In particular, second-kind collisions in the CO rf bulk plasma strongly decrease the modulation of the mean ionization frequency during its periodical alteration in the rf field. Furthermore, the effect of second-kind collisions on an approximate determination of the time-averaged EEDF in the rf bulk plasma using the so-called effective-field appriximation has been estimated.     

The Newton modified barrier method for QP problems

The Modified Barrier Functions (MBF) have elements of both Classical Lagrangians (CL) and Classical Barrier Functions (CBF). The MBF methods find an unconstrained minimizer of some smooth barrier function in primal space and then update the Lagrange multipliers, while the barrier parameter either remains fixed or can be updated at each step. The numerical realization of the MBF method leads to the Newton MBF method, where the primal minimizer is found by using Newton's method. This minimizer is then used to update the Lagrange multipliers. In this paper, we examine the Newton MBF method for the Quadratic Programming (QP) problem. It will be shown that under standard second-order optimality conditions, there is a ball around the primal solution and a cut cone in the dual space such that for a set of Lagrange multipliers in this cut cone, the method converges quadratically to the primal minimizer from any point in the aforementioned ball, and continues, to do so after each Lagrange multiplier update. The Lagrange multipliers remain within the cut cone and converge linearly to their optimal values. Any point in this ball will be called a hot start. Starting at such a hot start, at mostO(In In ^-1) Newton steps are sufficient to perform the primal minimization which is necessary for the Lagrange multiplier update. Here, >0 is the desired accuracy. Because of the linear convergence of the Lagrange multipliers, this means that onlyO(In ^-1)O(In In ^-1) Newton steps are required to reach an -approximation to the solution from any hot start. In order to reach the hot start, one has to perform Newton steps, wherem characterizes the size of the problem andC>0 is the condition number of the QP problem. This condition number will be characterized explicitly in terms of key parameters of the QP problem, which in turn depend on the input data and the size of the problem.Partially supported by NASA Grant NAG3-1397 and National Science Foundation Grant DMS-9403218.     

The MPE/UCB far-infrared imaging Fabry-Perot interferometer (FIFI)

FIFI is an imaging spectrometer with two or three Fabry-Perot interferometers (FPI) in series for airborne astronomical observations in the far-infrared range (=40...200m). It employs 5×5 arrays of photoconducting detectors and offers spectral resolutions as small as 2km/s. Resolution and bandwidth can be set over a wide range to match a variety of astronomical sources. Cryogenic optics minimizes thermal background radiation and provides for in-flight step tunable spatial resolution. At 158 m wavelength the background-limited NEP is 3 × 10^-15W/Hz at 40 km/s resolution and with two FPI's; with three FPI's the expected NEP is 10^-15WHz at 5 km/s resolution.The frequency-chopping mode of the high-resolution Fabry-Perot allows for line detection in extended objects. Absolute internal flux calibration ensures adequate flat fielding of the array elements.     

具有数据丢失的网络化控制系统的基于观测器的镇定

研究具有数据丢失的网络化控制系统的基于观测器的镇定问题。受控对象是由T-S模糊模型描述的非线性时滞系统。把数据丢失过程建模成独立同分布过程。利用模糊Lyapunov函数方法得到了闭环系统随机稳定的充分条件,其基于观测器的反馈控制器可通过求解一组线性矩阵不等式来设计。一个仿真例子说明方法的有效性。     

Dew Points of Binary Methane + Water: Measurement and Correlation

Experimental measurements of dew points for four methane + water mixtures between 2.6 2 10 5 Pa and 100.4 2 10 5 Pa and the temperature range from 225.5 K to 272.7 K were carried out. The experimental results were analysed in terms of both an equation of state model and an excess function-equation of state method, which reproduced the experimental data within AAD from 1.8 to 3.1 K and from 0.9 to 1.8 K, respectively.     

Phase Stability and Elastic Properties of Chromium Borides with Various Stoichiometries

Phase stability is important to the application of materials. By first‐principles calculations, we establish the phase stability of chromium borides with various stoichiometries. Moreover, the phases of CrB₃ and CrB₄ have been predicted by using a newly developed particle swarm optimization (PSO) algorithm. Formation enthalpy–pressure diagrams reveal that the MoB‐type structure is more energetically favorable than the TiI‐type structure for CrB. For CrB₂, the WB₂‐type structure is preferred at zero pressure. The predicted new phase of CrB₃ belongs to the hexagonal P‐6m2 space group and it transforms into an orthorhombic phase as the pressure exceeds 93 GPa. The predicted CrB₄ (space group: Pnnm) phase is more energetically favorable than the previously proposed Immm structure. The mechanical and thermodynamic stabilities of predicted CrB₃ and CrB₄ are verified by the calculated elastic constants and formation enthalpies. The full phonon dispersion calculations confirm the dynamic stability of WB₂‐type CrB₂ and predicted CrB₃. The large shear moduli, large Young’s moduli, low Poisson ratios, and low bulk and shear modulus ratios of CrB₄? PS_C and CrB₄? PS_D indicate that they are potential hard materials. Analyses of Debye temperature, electronic localization function, and electronic structure provide further understanding of the chemical and physical properties of these borides.     

Artificial Neural Networks in water analysis: Theory and applications

Artificial Neural Networks (ANNs) have seen an explosion of interest over the last two decades and have been successfully applied in all fields of chemistry and particularly in analytical chemistry. Inspired from biological systems and originated from the perceptron, i.e. a program unit that learns concepts, ANNs are capable of gradual learning over time and modelling extremely complex functions. In addition to the traditional multivariate chemometric techniques, ANNs are often applied for prediction, clustering, classification, modelling of a property, process control, procedural optimisation and/or regression of the obtained data. This paper aims at presenting the most common network architectures such as Multi-layer Perceptrons (MLPs), Radial Basis Function (RBF) and Kohonen's self-organisations maps (SOM). Moreover, back-propagation (BP), the most widespread algorithm used today and its modifications, such as quick-propagation (QP) and Delta-bar-Delta, are also discussed. All architectures correlate input variables to output variables through non-linear, weighted, parameterised functions, called neurons. In addition, various training algorithms have been developed in order to minimise the prediction error made by the network. The applications of ANNs in water analysis and water quality assessment are also reviewed. Most of the ANNs works are focused on modelling and parameters prediction. In the case of water quality assessment, extended predictive models are constructed and optimised, while variables correlation and significance is usually estimated in the framework of the predictive or classifier models. On the contrary, ANNs models are not frequently used for clustering/classification purposes, although they seem to be an effective tool. ANNs proved to be a powerful, yet often complementary, tool for water quality assessment, prediction and classification.     

红外成像系统NETD参数测试算法及应用研究

噪声等效温差(NETD)是表征红外成像系统灵敏度的关键参数,也是评估红外成像系统性能的重要参数之一,应用广泛。通过对红外成像系统3D噪声、信号传递函数(SiTF)、NETD等参数测试方法、算法和流程研究,给出一种基于视频文件的3D噪声离线对比测试方法和一种SiTF线性区自动判断计算斜率算法,在此基础上针对某型技术保障装备国产化光电检测平台开发了配套应用软件功能模块。实现了通过计算单位均方根噪声所对应的SiTF斜率值,分析得出系统NETD参数值的功能。以某型热像仪为被测对象,开展了测试结果重复性和一致性试验,并与美国Optikos公司I-SITE红外整机测试系统进行了对比测试。实验结果表明开发的NETD参数测试功能模块测试精度和重复性满足设计要求,具有较高实用价值,已进行了工程应用。