处理原子-辐射场相互作用系统的变分方法

用Heisenberg-Weyl(简H-W)群直积SU(2)群上的相干态表述了原子-辐射场相互作用系统的非平衡态统计力学.引入一个新定义的含时分布函数,将非平衡态下密度矩阵所满足的von Neumann方程转化成可分离变量的偏微分方程,给出了方程的形式解,算符的平均值表示.本文还就便于作微扰展开的相互作用绘景作了讨论.     

Some results on fractionaln-factor-critical graphs

A simple graphG is said to be fractionaln-factor-critical if after deleting anyn vertices the remaining subgraph still has a fractional perfect matching. For fractionaln-factor-criticality, in this paper, one necessary and sufficient condition, and three sufficient conditions related to maximum matching, complete closure are given.     

用区域分解算法结合蒙特卡罗法求坦克温度场和红外辐射出射度

本文将区域分解算法和蒙特卡罗法相结合，求坦克温度场和红外辐射出射度．采用蒙特卡罗法计算辐射传递系数，可以考虑界面的复杂辐射特性，如：镜反射、各向异性发射、各向异性反射等；可直接考虑界面的复杂几何特性，如:相互遮挡、太阳入射方向上的投影面积等．引入辐射传递系数，分离了计算的难点，使得在时间域（计算步骤）上能把整个问题分解为若干个子问题并行处理、在空间域（计算区域）上将坦克分解为若干个子区域，缩小计算规模，并可使用多个处理器并行计算；同时减轻了蒙特卡罗法编程的难度，缩短了计算时间．     

CO_2 Reforming of CH_4 over Ni/CeO_2-ZrO_2-Al_2O_3 Prepared by Hydrothermal Synthesis Method

The Ni/CeO2-ZrO2-Al2O3 catalyst with different Al2O3 and NiO contents were prepared by hydrothermal synthesis method. The catalytic performance for CO2 reforming of CH4 reaction, the interaction among components and the relation between Ni content and catalyst surface basicity were investigated. Results show that the interaction between NiO and Al2O3 is stronger than that between NiO and CeO2-ZrO2.The addition of Al2O3 can prevent the formation of large metallic Ni ensembles, increase the dispersion of Ni, and improve catalytic activity, but excess Al2O3 causes the catalyst to deactivate easily. The interaction between NiO and CeO2 results in more facile reduction of surface CeO2. The existence of a small amount of metallic Ni can increase the number of basic sites. As metallic Ni may preferentially reside on the strong basic sites, increasing Ni content can weaken the catalyst basicity.     

Nitroxide‐mediated radical polymerization of 2‐(dimethylamino)ethyl acrylate and its sequential block copolymerization with styrene and N‐butyl acrylate

Nitroxide‐mediated radical polymerization (NMRP) of 2‐(dimethylamino)ethyl acrylate (DMAEA) was carried out at 100–120 °C, initiated by MONAMS, an alkoxyamine based on N‐tert‐butyl‐N‐(1‐diethyl phosphono‐2,2‐dimethylpropyl)nitroxide, SG1. Controlled polymerization can be achieved by the addition of free SG1 (the initial molar ratio of SG1 to MONAMS ranged from 0.06 to 0.12), giving a linear first‐order kinetic plot up to 55–70% conversion depending on the reaction conditions. The molecular weights show a near linear increase with conversion; however, they deviate to some extent with theoretical values. SG1‐mediated polymerization of DMAEA at 112 °C is also controlled in organic solvents (N,N‐dimethylformide, anisole, xylene). Polymerization rate increases with increasing solvent polarity. Chain transfer to polymer produces ～1 mol % branches in bulk and 1.2–1.9 mol % in organic solvents, typical of those for acrylates. From poly(styrene) (pS) and poly(n‐butyl acrylate) (pBA) macroinitiators, amphiphilic di‐ and triblock copolymers p(S‐b‐DMAEA), p(DMAEA‐b‐S‐b‐DMAEA), p(BA‐b‐DMAEA), and p(DMAEA‐b‐BA‐b‐DMAEA) were synthesized via NMRP at 110 °C. Polymers were characterized by GPC, NMR, surface tension measurements, and DSC. © 2005 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 44: 414–426, 2006     

掺铒a-SixC1-x-H薄膜的发光特性

用等离子体增强化学气相沉积（PECVD）的方法，以固定的氢气（H2）流量和不同的硅烷（SiH4）和甲烷（CH4）流量比沉积了一系列的氢化非晶SiC（a-Si，C1-x-H）膜。用这种宽带隙的a-SixC1-x-H材料作为掺铒的基体材料，通过离子注入的方法得到掺铒的a-SixC1-x-H（a-SixC1-x-H：Er）膜。注入以后的样品经过不同温度的退火。用X射线光电子能谱（XPS）、红外吸收光谱（IR）、拉曼散射谱（Raman）等技术研究不同的SiH4／CH4流量比和退火温度对a-SixC1-x-H：Er发光强度的影响。结果表明，高温退火引起了膜中C的分凝，对饵的发光是不利的。通过低温和室温下铒发光强度的比较，表明这种材料具有较弱的温度猝灭效应。     

钇对Ti-1100高温钛合金热稳定性和蠕变行为的影响

量了Ｔｉ１１００和Ｔｉ１１００／０１％Ｙ（质量分数）高温钛合金在６００℃／１００ｈ空气中暴露后的拉伸性能及在６００℃／１５０ＭＰａ／１００ｈ条件下的蠕变性能，利用透射电镜观察了合金室温及蠕变后的组织。结果表明，Ｔｉ１１００合金加入０１％的Ｙ后，由于原始β晶粒得到细化，明显改善了其热稳定性；固溶在基体中的硅原子阻碍位错滑移和攀移，使蠕变中的回复过程难于实现；稀土还抑制α２相的长大，所形成的氧化物也阻碍位错的运动。这些均有利于提高Ｔｉ１１００合金的抗蠕变性能。     

环氧丙烯酸酯的紫外光固化

制备了适于配制紫外光固化涂料的环氧丙烯酸酯，研究了反应温度、阻聚剂、催化剂等因素对环氧树脂与丙烯酸反应的影响；讨论了反应机理和动力学；并利用红外光谱观察了产物的紫外光固化行为。季铵盐能有效地催化环氧树脂和丙烯酸的反应，当其用量为０．６％～１．２％时，在９０～１１０℃反应４．５～８小时后，环氧基转化率大于９７％。由此配制的光固化涂料经紫外光辐照能快速固化。     

硼化合物的研究XX:乙醇胺合三(2-呋喃基)硼烷的合成及其转化

2-呋喃基锂与(N,N-二乙胺基)二氯硼烷的反应是以三烃基化的方式发生,因而可用于制取三(2-呋喃基)硼烷,并可以得到乙醇胺配合物1的稳定形式。乙醇胺合三(2-呋喃基)硼烷(1)可在稀酸中游离出三(2-呋喃基)硼烷,可与吡啶形成吡啶合三(2-呋喃基)硼烷2;化台物1中的呋喃环被8-羟基喹啉或8-羟基喹哪啶裂开以后,分别形成含 B-N 内配键的二呋喃基硼螯合物3及4。化合物1～4均经元素分析及有关波谱鉴定。     

An efficient method for constructing nonorthogonal localized molecular orbitals

A new method for constructing nonorthogonal localized molecular orbitals (NOLMOs) is presented. The set of highly localized NOLMOs is obtained by minimization of the spread functional starting from an initial set of canonical orthogonal molecular orbitals. To enhance the stability and efficiency, the centroids of the NOLMOs are constrained to be those of the corresponding orthogonal localized molecular orbitals (OLMOs), which are obtained with the Boys criterion in advance. In particular, these centroid constraints make the optimization for each NOLMO independent of the others, which is an attractive feature for application to large systems. The minimization with the constraints incorporated through the multiplier-penalty function method is stable and efficient in convergence. While exhibiting the classical bonding pattern in chemistry and sharing a spatial distribution similar to that of the corresponding OLMOs, the obtained NOLMOs are more compact than the corresponding OLMOs with about 10%-28% reduction in the value of the spread functional and devoid of the troublesome "orthogonalization tails."