TIME-DEPENDENT DENSITY FUNCTIONAL STUDY OF MULTIELECTRON TRANSFER IN Cq+-Na-4 COLLISIONS

The process of multielectron transfer from a Na-4 cluster induced by highly charged C6+, C4+, C2+ and C+ ions is studied using the method of time-dependent density functional theory within the local density approximation combined with the use of pseudopotential. The evolution of dipole moment changes and emitted electrons in Na-4 isobtained and the time-dependent probabilities with various charges are deduced. It is shown that the Na-4 cluster is strongly ionized by C6+ and that the number of emitted electrons per atom of Na-4 is larger than that of Na-2 under the same condition. One can find that the detailed information of the emitted electrons from Na-4 is different from the same from Na-2, which is possibly related to the difference in structure between the two clusters.

Study of a high power density sodium polysulfide/bromine energy storage cell

Nickel catalyst supported on carbon was made by reduction of nickelous nitrate with hydrogen at high temperature. Ni/ C catalyst characterization was carried out by XRD. It was found that the crystal phase of NiS and NiS2 appeared in the impregnated catalyst. Ni/ C and Pt/ C catalysts gave high performance as the positive and negative electrodes of a sodium polysulfide/ bromine energy storage cell, respectively. The overpotentials of the positive and negative electrodes were investigated. The effect of the electrocatalyst loading and operating temperature on the charge and discharge performance of the cell was investigated. A power density of up to 0.64 W cm(-2) ( V = 1.07 V) was obtained in this energy storage cell. A cell potential efficiency of up to 88.2% was obtained when both charge and discharge current densities were 0.1 A cm(-2).

Carbon monoxide adsorption on molybdenum phosphides: Fourier transform infrared spectroscopic and density functional theory studies

Molybdenum phosphide (MoP) and supported molybdenum phosphide (MoP/gamma-Al2O3) have been prepared by the temperature-programmed reduction method. The surface sites of the MoP/gamma-Al2O3 catalyst were characterized by carbon monoxide (CO) adsorption with in situ Fourier transform infrared (FT-IR) spectroscopy. A characteristic IR band at 2037 cm(-1) was observed on the MoP/gamma-Al2O3 that was reduced at 973 K. This band is attributed to linearly adsorbed CO on Mo atoms of the MoP surface and is similar to IR bands at 2040-2060 cm(-1), which correspond to CO that has been adsorbed on some noble metals, such as platinum, palladium, and rhodium. Density functional calculations of the structure of molybdenum phosphides, as well as CO chemisorption on the MoP(001) surface, have also been studied on periodic surface models, using the generalized gradient approximation (GGA) for the exchange-correlation functional. The results show that the chemisorption of CO on MoP occurred mainly on top of molybdenum, because the bonding of CO requires a localized mininum potential energy. The adsorption energy obtained is DeltaH(ads) approximate to -2.18 eV, and the vibrational frequency of CO is 2047 cm-1, which is in good agreement with the IR result of CO chernisorption on MoP/gamma-Al2O3.

A density function theory study on the properties and decomposition of CF3OF

The density function theory was used to calculate the potential energy surface for the decomposition of CF3OF. The geometries, vibrational frequencies and energies of all stationary points were obtained. The calculated harmonic frequencies agreed well with the experimental ones. Three decomposition channels of CF3OF were studied. The calculated reaction enthalpy (29.85 kcal/mol) of the elimination reaction CF3OF --> CF2O + F-2 was in good agreement with the experimental value (27.7 kcal/mol). The O-F bond of CF3OF is broken easily by comparing the energies, while the decomposition channel to yield the CF30 and F radicals is the main reaction path. (C) 2002 Published by Elsevier Science B.V.

基于I-Match算法的垃圾邮件过滤研究

电子邮件(Electronic Mail，E-Mail)是目前使用最广泛的互联网应用。随着互联网络以惊人的速度增长，电子邮件成为发布恶意信息的一个重要途径，垃圾邮件已经成为危害互联网络的最大毒瘤。针对方式多样的垃圾邮件技术，垃圾邮件过滤系统往往也需要综合多种过滤技术以提高系统的有效性。其中摘要技术已经成为重要的垃圾邮件过滤方法之一：通过摘要技术判断一个邮件和已知垃圾邮件的相似度，从而对邮件进行分类。判断一个垃圾邮件过滤算法是否有效，要综合考虑算法的召回率、准确率以及时间性能。I-Match算法通过摘要值的精确匹配来判断两个邮件文本内容是否相似，算法在效率方面表现突出。但是I-Match算法在实际的应用中还存在很多问题，其中包括字典生成制约算法的性能以及面对攻击时算法表现出的鲁棒性不足。因此，优化算法的字典生成过程以及提高算法的鲁棒性成了算法应用于实际系统的两个重要问题。本文的主要工作包含以下内容： 对垃圾邮件进行相似性分析，包括垃圾邮件相似性的起因、垃圾邮件在时间和内容两方面所表现出的相似性特征。垃圾邮件体现出的相似性特征是使用摘要算法进行垃圾邮件过滤的必要条件之一。 改进I-Match算法的字典生成过程。提出利用特征的互信息作为特征选择依据改进字典生成过程，并对比几种不同的特征选择方式对算法性能的影响。 分析I-Match算法的鲁棒性以及几种I-Match改进算法对算法鲁棒性的提升，在实际的邮件语料上对各种改进算法进行评测，并综合分析各个算法的实用性。 完成了KSpam系统原型，以插件的形式综合多种邮件过滤方法，并给出了I-Match算法在KSpam系统中的实现方案。同时，系统实现了一种新式的邮件自动回收功能，有效减少邮件管理员的邮件语料收集工作。

Preparation and properties of polyether pentaerythritol mono-maleate grafted linear low density polyethylene by reactive extrusion

A reactive type nonionic surfactant, polyether pentaerythritol mono-maleate (PPMM) was synthesized in our laboratory. PPMM was adopted as functionalizing monomer and grafted onto linear low density polyethylene (LLDPE) with a melt reactive extrusion procedure. FT-IR was used to characterize the formation of grafting copolymer and evaluate their degree of grafting. The effects of monomer concentration, reaction temperature and screw run speed on the degree of grafting were studied systematically. Isothermal crystallization kinetics of LLDPE and LLDPE-g-PPMM samples was carried out using DSC.

Density functional study on the reaction mechanism of palladium-catalyzed addition of cyanoboranes to Alkynes

The B3LYP hybrid density functional method has been carried Out to Study theoretically the mechanisin of Pd(0)-catalyzed alkyne cyanoboration reaction. Both the intermolecular and intramolecular alkyne cyanoboration reactions were studied. For each reaction, three paths were proposed. In path A of each reaction, the first step is B-CN bond oxidative addition to bisphosphine complex Pd(PH3)(2), in path B of each reaction, the first step is alkyne coordination to bisphosphine complex Pd(PH3)2, and in path C of each reaction, the first step is the PH3 dissociation front Pd(PH3)2 to form monophosphine complex Pd(PH3) For both reactions, path B is favored.

Effect of secondary ligands' size on energy transfer and electroluminescent efficiencies for a series of europium(III) complexes, a density functional theory study

In this paper, a quantum chemistry method was used to investigate the effect of different sizes of substituted phenanthrolines on absorption, energy transfer, and the electroluminescent performance of a series of Eu(TTA)(3)L (L = [1,10] phenanthroline (Phen), Pyrazino[2,3-f][1,10]phenanthroline (PyPhen), 2-methylprrazino[2,3-f][1,10] phenanthroline(MPP), dipyrido[3,2-a:2',3'-c]phenazine(DPPz), 11-methyldipyrido[3,2-a:2',3'c]phenazine(MDPz), 11.12-dimethyldipyrido[3,2-a:2',3'-c]phenazine(DDPz), and benzo[i]dipyrido[3,2-a:2',3'-c]phenazine (BDPz)) complexes. Absorption spectra calculations show that different sizes of secondary ligands have different effects on transition characters, intensities, and absorption peak positions.