液晶器件相位调制特性研究

利用2×2琼斯矩阵方法,理论上分析了不同液晶排列的透射型与反射型液晶器件的相位调制特性.在光强透过率变化小于10%的条件下,得出了两种类型器件的纯相位调制范围.     

精密从头算与ABEEM／MM模型对水团簇（H2O）11 9种低能结构的计算

用精密从头算方法研究了(H2O)11的9种低能异构体的性质,包括优化的几何结构、结合能、偶极矩和氢键个数等,并且得出了515-a是(H2O)11的全局最低能结构.同时,也用ABEEM/MM(atom bond electronegativity equalization method/molecular mechanics)模型研究了这些性质,与从头算的结果进行了比较,得到了相符合的结果.这显示了ABEEM/MM模型在描述中等大小的水分子团簇结构上是成功的.     

某型民用飞机应急刹车系统权衡研究

通过研究民用飞机应急刹车系统的构成原理,分析现代主流民机大多采用机械应急刹车系统或电控应急刹车系统,本文选取了某型民机研制阶段的机械应急刹车方案和电控应急刹车方案,从系统重量、可靠性、安装维护、经济性方面进行了一定的研究。     

浅析普通高校艺术类大学生的行为方式

随着市场经济发展对艺术人才的需要和高等教育“精英教育”到“大众教育”的转变所带来的持续大规模扩招,许多高等院校相继增设和开办了艺术类专业,学生人数的增长与学生素质的提高相差甚远,学生所表现的出来的既没有应试教育下的学生那样的知识感悟能力．也没有达到所期望的人口素质。因此对于艺术类大学生行为方式的研究,有助于提高思想政治教育的方式方法,提高艺术类大学生的总体素质,向社会输送高水平的人才。     

DCP硫化NBR／PVC共混胶压缩永久变形性能的研究

对比丁腈橡胶(NBR)与聚氯乙烯(PVC)橡塑共混胶(以下简称NBR/PVC)在DCP硫化体系中,分别以单纯DCP、DCP与硫磺并用、DCP与三烯丙基异氰酸酯(TAIC)并用作为硫化体系的结果,分析了压缩永久变形性能随硫化体系变化而变化的规律,硫化性能与压缩永久变形性能之间的关系。结果表明:DCP单独硫化NBR/PVC时,DCP用量较大,NBR/PVC压缩永久变形性能较差,最小值为41.9%;DCP与硫磺并用时,硫磺参与聚合物自由基反应,提高硫化速度,并使交联效率提高,NBR/PVC压缩永久变形性能优良,DCP 4.5份和硫磺1.0份配合,NBR/PVC压缩永久变形最小为22.0%;DCP与TAIC并用时,有效降低了NBR/PVC压缩永久变形,TAIC用量的增加对NBR/PVC压缩永久变形性能影响较小,当TAIC用量为1.0份时,NBR/PVC压缩永久变形最小为28.9%。     

HCN消除反应机理的理论研究

采用密度泛函理论方法从HCN氧化和水解两个方面研究了HCN消除反应机理,并考虑了HCN的直接消除反应(途径Ⅰ和途径Ⅱ)和CuO上的HCN消除反应(途径Ⅲ和途径Ⅳ)。途径Ⅰ为HCN与2个O2分子生成CO2、NO和H原子;途径Ⅱ为HCN与1个O2分子和1个H2O分子生成 CO2和NH3;途径Ⅲ为CuO上HNCO水解为CO2和NH3;途径Ⅳ为CuO上HCN水解为CO和NH3。研究发现,途径III速控步骤的活化自由能垒为157.32 kJ/mol,比途径Ⅱ中HNCO水解降低12.34 kJ/mol;比途径Ⅳ降低了63.8 kJ/mol。可见,HNCO是HCN净化过程中的重要中间体,CuO的加入降低了反应能垒,促进了HCN消除。     

羰基化合物在Si(100)表面[2+2]环加成和α-H裂解反应的选择性

最近研究表明: 丙酮能与半导体Si(100)表面发生[2+2]环加成和α-H 裂解反应形成相应的Si―C键或Si―O键, 在半导体材料的合成方面具有重要意义. 为进一步弄清不同羰基化合物在Si(100)表面的反应机理,本文应用密度泛函理论方法在B3LYP/6-311++G(d,p)//6-31G(d)水平上较为系统地研究了一系列羰基化合物CH₃COR (R=CH₃, H, C₂H₅, C₆H₅)与Si(100)表面的反应. 研究结果表明: 不论是[2+2]环加成反应还是α-H 裂解反应都对应较低的反应势垒(小于25 kJ·mol^-1); 环加成反应的势垒比α-H 裂解反应的势垒略高; 羰基上的取代基对反应势垒的影响较少; α-H裂解反应产物为动力学和热力学控制产物; 对丁酮来说, 1-位和3-位H原子的裂解反应都比较容易, 势垒相差很小. 这些结果表明羰基化合物与Si(100)表面的反应将得到多种产物.     

Molecular Dynamic Simulation on the Absorbing Process of Isolating and Coating of α-olefin Drag Reducing Polymer

The absorbing process in isolating and coating process of α-olefin drag reducing polymer was studied by molecular dynamic simulation method, on basis of coating theory of α-olefin drag reducing polymer particles with polyurethane as coating material. The distributions of sodium laurate, sodium dodecyl sulfate, and sodium dodecyl benzene sulfonate on the surface of α-olefin drag reducing polymer particles were almost the same, but the bending degrees of them were obviously different. The bending degree of SLA molecules was greater than those of the other two surfactant molecules. Simulation results of absorbing and accu-mulating structure showed that, though hydrophobic properties of surfactant molecules were almost the same, water density around long chain sulfonate sodium was bigger than that around alkyl sulfate sodium. This property goes against useful absorbing and accumulating on the surface of α-olefin drag reducing polymer particles; simulation results of interactions of different surfactant and multiple hydroxyl compounds on surface of particles showed that, interactions of different surfactant and one kind of multiple hydroxyl compound were similar to those of one kind of surfactant and different multiple hydroxyl compounds. These two contrast types of interactions also exhibited the differences of absorbing distribution and closing degrees to surface of particles. The sequence of closing degrees was derived from sim-ulation; control step of addition polymerization interaction in coating process was absorbing mass transfer process, so the more closed to surface of particle the multiple hydroxyl com-pounds were, the easier interactions with isocyanate were. Simulation results represented the compatibility relationship between surfactant and multiple hydroxyl compounds. The isolating and coating processes of α-olefin drag reducing polymer were further understood on molecule and atom level through above simulation research, and based on the simulation, a referenced theoretical basis was provided for practical optimal selection and experimental preparation of α-olefin drag reducing polymer particles suspension isolation agent.     

N－甲基-吡咯烷并[3,4]C60衍生物的结构、电子光谱 和二阶非线性光学性质的 理论研究

利用半经验AM1量子化学方法研究了N－甲基－吡咯烷并[3,4]C60(MPC)及其噻吩取代衍生物(TMPC)的几何结构。电子结构研究表明,MPC及TMPC衍生物的前沿轨道主要由C60部分决定,C60母体与成基团之间存在较强的分子内电荷转移,C60部分是电子受体,而噻吩环部分和吡咯环部分为电子给体。在AM1优化几何构型的基础上,用INDO/SCI方法计算了MPC及TMPC的电子光谱,用完全态求和(SOS)公式计算了其二阶非线性光学性质。结果表明,MPC与TMPC在400nm以上均存在吸收峰,TMPC的这些吸收峰(400nm以上)比MPC的吸收峰强得多,与实验所得结果一致。对于TMPC来说,其二阶非线性光学系数β0值随分子构型不同而有较大的变化,β0值最大可达60×10^-30esu。     

Co(H2O)62+/3+体系电子转移反应动力学的理论研究

A theoretical scheme is presented which is based on an activation model for calculating the rate of the electron- exchange reaction between transition metal complexes in aqueous solution and applies to Co(H2O)6 2+/3+ electron transfer system. The activation parameter and activation energy of the system are obtained via the activation model. The slopes of the potential energy surfaces (curves) of the reacting system at the separated reactants are calculated from the fitted potential energy curves. The coupling matrix element is determined by using the perturbation theory and numerical integral method. Theoretical rate constants are obtained for the system at both UHF/6-311G and UMP2/6-311G levels. The agreement of the theoretical results with experimetal values is excellent. This fact indicates the scheme proposed is feasible and accurate in studying the self- exchange eletron transfer reaction.