Cl/HN3/I2全气相化学激光体系的化学动力学模拟计算

 对Cl/HN₃/I₂产生NCl(a)/I激光的过程进行了化学动力学计算，主要考察了Cl,HN₃和I₂的初始粒子数密度及其配比对小信号增益系数的影响。结果发现,当温度为400K, 初始Cl粒子数密度为1×10¹⁵，1×10¹⁶和1×10¹⁷cm^-3时,小信号增益系数分别达到1.6×10^-4,1.1×10^-3和1.1×10^-2cm^-1，获得最佳小信号增益系数的HN₃和I₂的初始粒子数密度分别为初始Cl粒子数密度的1～2倍和2%～4%。同时，对Cl，HN₃和I₂配比对小信号增益系数和增益持续时间的影响进行了讨论。     

Self-assembly of Carboxyl Functionalized Polystyrene Nanospheres into Close-packed Monolayers via Chemical Adsorption

The polyacrylic acid functionalized polystyrene nanospheres were synthesized and self-assembled into irregular, densely packed monolayers in non-aqueous media. The polymer nanoparticles were chemically adhered to substrates. The morphologies of the resulting films were investigated. The impact of the volume fraction of alcohol in the mixed solvents on the particle adsorption and fabrication of nanosphere assembled films was examined.     

Studies on the Adsorption of Asymmetrical Triblock Copolymers by Scheutjens-Fleer Theory and Monte Carlo Simulation

The adsorption of asymmetrical triblock copolymers from a non-selective solvent on solid surface has been studied by using Scheutjens-Fleer mean-field theory and Monte Carlo simulation method on lattice model. The main aim of this paper is to provide detailed computer simulation data, taking A8-kB20Ak as a key example, to study the influence of the structure of copolymer on adsorption behavior and make a comparison between MC and SF results. The simulated results show that the size distribution of various configurations and density-profile are dependent on molecular structure and adsorption energy. The molecular structure will lead to diversity of adsorption behavior. This discrepancy between different structures would be enlarged for the surface coverage and adsorption amount with increasing of the adsorption energy. The surface coverage and the adsorption amount as well as the bound fraction will become larger as symmetry of the molecular structure becomes gradually worse. The adsorption layer becomes thicker with increasing of symmetry of the molecule when adsorption energy is smaller but it becomes thinner when adsorption energy is higher. It is shown that SF theory can reproduce the adsorption behavior of asymmetrical triblock copolymers. However, systematic discrepancy between the theory and simulation still exists.The approximations inherited in the mean-filed theory such as random mixing and the allowance of direct back folding may be responsible for those deviations.     

生物质洁净能源研究中的流化床动力学模型

分别对最小流化床、鼓泡流化床和腾涌流化床及相应的全混模型、鼓泡模型、气泡汇集模型等加以综述 ,分析其优缺点 ,并在此基础上提出动力学模拟研究的新思路 .根据流化床内在的本质———流化态的不同 ,将流化床分为最小流化床、鼓泡流化床和腾涌流化床三种 .总结了前人针对各种流化床提出的全混模型、鼓泡模型、气泡汇集模型等思想 ,建议今后可以在以下几个方面进行深入研究 :⑴使得模型更有普适性 .⑵由于气泡有效直径尚不能在理论上求得 ,可以在理想气泡直径变化公式的基础上 ,加入非线性化学的计算 .⑶确定不同情况下的参数 ,使得工作更有延续性 ,也使得模型更加具有生命力 .⑷从高压的角度去进行模型的计算 ,并得到相应的试验数据支持 .     

铬（Ⅵ）—DBC—HNO3催化动力学光度法测定痕量铬（Ⅵ）

在硝酸介质中，痕量铬(Ⅵ)能灵敏的催化氧化DBC褪色。研究了反应的最佳条件，建立了测定痕量铬(Ⅵ)的新方法。检出限可达10^-9g／ml，测定范围为0．12--0．7μgCrC(Ⅵ)／10ml，方法简便、灵敏、快速、准确。用于测定水中的痕量铬(Ⅵ)，获得了满意的结果。     

氧化钴—氧化锰／吸附树脂对甲酚的催化氧化性能的研究与结构表征

本文通过制备吸附树脂Ｄ３５２０负载的钴，锰双金属氧化物催化剂（Ｃｏ－Ｍｎ－Ｏ／Ｄ３５２０），考察了在强碱性醇溶液中氧化对甲酚制对羟基苯甲醛的催化性能。利用ＸＲＤ，ＸＰＳ，ＩＲ等方法研究了催化剂的表面结构及其与催化性能的关系。     

重离子碰撞两体关联输运理论V.等级截断

讨论了两体关联输运理论在不同的等级截断下对中能重离子碰撞动力学过程的描述. 不同的等级截断对动力学过程尤其是耗散过程的描述是不同的.     

分子和金表面相互作用的第一性原理研究

从第一性原理出发利用密度泛函理论研究了 4 ,4′ 二巯基联苯分子和金表面的相互作用 ,并利用了前线轨道理论和微扰理论定量地确定了该相互作用能常数. By using density functional theory, we have investigated the interaction between a thiol-phenyl molecule (4-4′-dimercaptodibenzene) and a gold surface. The frontier orbit theory and the perturbation theory are also employed to determine quantitatively the constant of interaction energy. The results show that the bonding between the sulfur atom and the gold atoms corresponds mainly to the covalent bond and some molecular orbits are extended over the molecule and gold cluster which certainly give channels...     

论微极弹性动力学的一类守恒律

本文用无穷小变换群使作用量不变的思想,直接导出线性微极弹性动力学的一类守恒律,对线性均匀微极弹性固体证明了在纯量变换下不可能有守恒律,对线性微极弹性动力学而言,可看出守恒律(4.7)式是新的和独特的。     

B物理中的难题

讨论单举B介子衰变中的难题, 包括直接CP非对称性及纵向极化分支比, 这些难题可能皆归因于量子色动力学的不准确度, 并非新物理的讯号.