2-硝基丙烯热解反应的理论研究

利用MO-AM1方法研究了2-硝基丙烯热解的反应途径。结果表明, 2-硝基丙烯可能首先热解产生一个四元环状中间体。该中间体依照分步过程继续分解时, 存在两种可能的途径, 其中先断N—O键的反应过程比先断C—C键的过程从能量上更为有利。反应过程中电荷无明显转移, 具有双自由基反应特点。     

Variational transition state theory without the minimum-energy path

In this paper we propose a method for carrying out variational transition state theory calculations without first obtaining a converged minimum-energy path (MEP). We illustrate the method in two ways, first of all by employing an unconverged MEP and secondly by using a dynamically optimized distinguished reaction path. Preliminary tests of the algorithm for the reactions OH+H₂→H₂O+H and C₂H₅→C₂H₄+H are very encouraging. Received: 22 January 1997 / Accepted: 11 March 1997     

Quality assurance system for a decomposition method as demonstrated for the Wickbold combustion technique

 A five-step model for a quality assurance system is developed for an internal quality control check. It includes the quality control of the decomposition method and the detection method as steps belonging together. The Wickbold combustion technique as decomposition method in combination with atomic absorption spectrometry was chosen. The vaporization of the elements mercury, arsenic, lead, antimony and selenium is based on combustion in an oxyhydrogen flame. To check the efficiency of the analytical system, the uncertainty of results was calculated on the basis of the "Guide to the Expression of Uncertainty in Measurement". Received: 13 January 1997 · Accepted: 29 March 1997     

探针反应和FTIR法研究Pt与L型沸石的相互作用

探针反应和ＦＴＩＲ法研究Ｐｔ与Ｌ型沸石的相互作用董家禄,朱建华,须沁华,张婕,刘大壮（南京大学化学系,南京,２１０００８）（郑州工学院化工系,郑州,４５０００２）关键词Ｐｔ／Ｌ沸石,沸石催化剂,异丙醇分解反应,Ｐｔ－载体相互作用Ｐｔ的分散度和电子状态...     

激光参数对甲醇激光表面反应性能的影响规律

以Ｓｉｏ２和ＰＭｏ１２为表面材料，用可选频脉冲ＴＥＡ－ＣＯ２激光器作光源，考察了激发频率、激光强度、脉冲次数和脉冲间隔等激光参数对甲醇激光分解反应性能的影响规律。结果表明：甲醇的激光表面反应具有频率选择性，激发频率不同，甲醇分解率也不同；不同表面上激发次数影响规律不同，随着激发次数增加，甲醇转化率增加；脉冲间隔的改变只影响转化率，脉冲间隔越小，能量利用率越高，甲醇分解率越高；激光强度的提高可增加甲     

Pyrolytic synthesis and Eu→Eu reduction process of blue-emitting perovskite-type BaLiF3:Eu thin films

Perovskite-type barium lithium fluoride (BaLiF₃) was synthesized by pyrolysis of metal trifluoroacetates. The reaction temperature necessary for producing a single-phase material was found to be 600°C, which was lower than that for a conventional solid-state reaction or a melting method. Eu-doped BaLiF₃ was also prepared and characterized to examine the suitability of trifluoroacetates for precursors in synthesizing homogeneous complex metal fluoride materials. It was demonstrated that trivalent Eu³⁺, which was used as acetate for a starting material, was reduced to divalent Eu²⁺ in the pyrolysis process of BaLiF₃, as indicated by a broad blue emission due to an allowed 4f⁶5d→4f⁷ transition at 408 nm with a ultraviolet excitation at 254 nm. The concentration quenching of the blue emission occurred at 5 at% of Eu in BaLiF₃, indicating that Eu was homogeneously dispersed in the BaLiF₃ host lattice. Mechanisms of the formation and reduction process of BaLiF₃ were discussed based on pertinent chemical reactions.     

基于多尺度排列熵和正则化RVFL的高压隔膜泵单向阀故障诊断

高压隔膜泵单向阀运行工况复杂,运行时产生的振动信号具有非线性、非平稳特性,导致信号特征提取困难,故障状态难以识别.为了提取单向阀运行状态的非线性动力学特征,提升故障诊断模型的识别精度和泛化能力,提出了一种基于多尺度排列熵（Multi-scale Permutation Entropy,MPE）和正则化随机向量函数链接（Random Vector Functional Link,RVFL）网络的单向阀故障诊断方法.首先,对工况下采集的单向阀振动信号进行变分模态分解（Variational Mode Decomposition,VMD）获得既定的若干本征模态函数（Intrinsic Mode Function,IMF）分量;然后,计算IMF分量的多尺度排列熵,构建表征单向阀运行状态的特征值向量;最后,基于运行状态的特征值向量,建立正则化随机RVFL的故障诊断模型,并应用于单向阀的运行状态监测与识别.实验结果表明,构建的故障诊断模型能够精确地识别单向阀的故障类型,准确率达到98.89%.     

基于简化的应变梯度理论下Kirchhoff板模型边值问题的提法及其应用北大核心CSCD

考虑应变梯度和速度梯度的影响,建立薄板控制微分方程及给出其边值问题的提法,修正了前人给出的薄板角点条件.采用Levy法,给出受分布力作用下简支板的挠度及自由振动频率的解析解.通过与文献中分子动力学数据对比,验证了该文模型的有效性并提出校核材料参数的一种方法.研究结果表明,增大弹性地基和应变梯度参数可以有效提高板的等效刚度,而速度梯度参数则相反.该文提出的板的边值问题为研究薄板在复杂支撑边界及外荷载等条件提供了理论依据.同时,有望为其有限元法、有限差分法和基于能量原理的Galerkin法等数值方法提供理论依据.     

PP回归方法在预测模型中的应用－用PP回归建立“积累”“消费”模型

本文利用ＰＰ回归方法,建立“积累”“消费”回归模型,并与最小二乘法拟合的线性回归模型相比较,说明用ＰＰ回归建立的模型预测精度较高．     

极值原理统一的一种可能形式

本文注意到最小作用量原理,费马原理,H定理和最小熵产生原理等等最小最大原理之间的差别和联系,以变分法为工具,通过考察最小熵产生原理及H定理的另一种形式,得出与最小作用量原理,费马原理相似的结论：真实运动都是以某物理虽取极值,同时还研究了各极值原理的内在机制,找出各极值原理相似的物及根源,这样不但从数学形式上而且从内部的物理机理上将他们统一起来。