纤维悬浮液的数值模拟中粘度及轨道系数的研究

粘度是悬浮液的宏观流变特性 ,数字模拟的结果可以描述这种流变特性 ,TIF方程对稀释纤维悬浮液的流变特性有很好的描述 ,纤维轨道系数 (Jeffery常数 )可以描述纤维在微观模型中的物理状态 ,本文对纤维轨道系数(Jeffery常数 )进行了推导 ,Jeffery常数的范围在Cj=0 .45～ 1.

F,Cl,OH取代烷烃能量及轨道系数的理论研究

在HF/6-31G条件下对不同碳链长度的F、Cl、OH取代烷烃的能量变化,以及相同条件下其中F、Cl、OH的轨道参数进行了理论研究.结果表明:对于不同的取代烷烃,能量随着碳链的增长逐渐减小,而能量差则有各自的变化趋势;轨道系数平方和逐渐增大,一般在4个碳时能量平方和渐渐的趋于稳定.

πMO的角边投影模型——轮烯的πMO能级和系数的三角函数法

本文提出了一个确定轮烯的πMO能级和系数的新方法,归纳出三角函数表达式,计算起来非常方便。

d^3络合物EPR参量的双自旋－轨道耦合参数模型

提出一个计算三角对称下ｄ３络合物ＥＰＲ参量的双自旋－轨道耦合系数模型，并用于计算ＣｄＩ２：Ｖ２＋的ＥＰＲ参量，结果表明：在共价晶体中，对Ｉ－这类具有大的自旋－轨道耦合系数的配体离子，其对ＥＰＲ参量的贡献不可忽略，经典晶体场模型仅是双自旋－轨道耦合系数模型在一定条件下的近似．用双自旋－轨道耦合系数模型的计算结果与实验观测结果符合．

基于非血红素铁模型配合物[Fe~Ⅳ(O)(N4Py)]^(2+)的新型N杂环卡宾配合物的理论设计

基于四价非血红素铁模型配合物[FeⅣ(O)(N4Py)]2+[N4Py=N,N-bis(2-pyridylmethyl)-N-bis(2-pyri-dylmethylamine)],通过理论计算设计出一种新型N杂环卡宾配合物[FeⅣ(O)(NHC)4]2+.采用密度泛函理论B3LYP方法,计算了[FeⅣ(O)(NHC)4]2+的几何结构和电子结构,并研究了[FeⅣ(O)(NHC)4]2+使环己烷C—H键羟基化的反应机理.结果表明,[FeⅣ(O)(NHC)4]2+的五重态能量比基态三重态能量高约5.7kJ/mol,故五重态几乎不能参与反应.赤道方向的配位基N杂环卡宾(NHC)对FeO单元的σ-贡献要大于N4Py的贡献,而它的空间位阻效应也大于N4Py,因此[FeⅣ(O).(NHC)4]2+的稳定性强于[FeⅣ(O)(N4Py)]2+.[FeⅣ(O)(NHC)4]2+的三重态的反应能垒比[FeⅣ(O).(N4Py)]2+的三重态反应能垒高2.0 kJ/mol,且为单态反应,所以[FeⅣ(O)(N4Py)]2+的反应活性要高于[FeⅣ(O)(NHC)4]2+.

利用HMO法和PMO法比较苯与已三烯的相对稳定性

苯与已三烯分子属于交替烃 ,因此 ,利用休克尔分子轨道法和微扰分子轨道法能够近似算出它们的电子能量 ,从而比较他们的相对稳定性。

非血红素配合物[Fe~Ⅳ(O)(TMC)(NCMe)]^(2+)与[Fe~Ⅳ(O)(TMCS)]^+的几何结构、电子结构、成键性和反应活性比较

采用密度泛函理论计算了[FeⅣ(O)(TMC)(NCMe)]2+和[FeⅣ(O)(TMCS)]+的电子结构、反应活性和Fe—O的成键性.几何构型的优化采用非限制性的B3LYP混合密度泛函方法,重原子Fe的优化采用是LanL2dZ基组,C,H,O,N和S的优化采用TZV基组,理论计算结果与实验结果相符.通过对轨道系数和键级的分析发现,TMC配位基对Fe—O的π键几乎没有影响.由于竖直方向的硫甲基配位基的轨道与Fe的3d轨道具有较强的重迭,而乙腈配位基作为轴向配体时,这种重迭则小得多,导致了两种配合物在电子结构和反应活性上存在一定的差别.

C_(72)O_3的结构和光谱的理论研究

采用AM 1方法理论研究了C70 五元环酸酐衍生物C72 O3 的 8种可能异构体的结构和稳定性 ;以各异构体稳定构型为基础 ,分别用AM 1和ZINDO/CI方法计算了它们的振动光谱和电子光谱。结果表明 ,酸酐基团—C2 O3 主要加成在CⅠ CⅡ(异构体A)和CⅢ CⅢ(异构体B)键上形成闭环结构 ,异构体B的稳定性与实验已证实存在的异构体A十分相近 ;异构体A的振动光谱理论计算值与实验值符合较好 ,B的振动光谱理论计算值与A相似 ;对C72 O3 各异构体的电子跃迁进行了理论指认 ,讨论了其电子光谱的红移现象 ;其他异构体的振动和电子光谱属于理论预测。

CsCl:Cr和CsBr:Cr的光谱和g因子的理论研究

文用参量化轨道理论和双自旋轨道耦合系数模型计算了掺Cr3+的CsCl和CsBr晶体的光谱和顺磁 g因子 。

过渡金属化合物的CNDO计算(Ⅱ)——α-Fe吸附分子氮的活性中心模型

本文采用自旋非限制的CNDO-SCF方法研究了α-Fe吸附分子氮的活性中心模型,讨论了各种吸附模型的N_(2)活化程度,以及各种原子簇模型的费米能级、分子轨道系数等。

Theoretical Investigations of the Local Structure Distortion and EPR Parameter for Ni2＋-doped Perovskite Fluorides

By analyzing the optical spectra and electron paramagnetic resonance parameter D, the local structure distortion of （NiF6）4- clusters in AMF3 （A=K, Rb; M=Zn, Cd, Ca） and K2ZnF4 series are studied using the complete energy matrix based on the double spin-orbit coupling parameter model for configuration ions in a tetragonal ligand field. The results indicate that the contribution of ligand to spin-orbit coupling interaction should be considered for our studied systems. Moreover, the relationships between D and the spin-obit coupling coefficients as well as the average parameter and the divergent parameter are discussed.

Research on Autonomous Orbit Determination of Navigation Satellite Based on Crosslink Range and Orientation Parameters Constraining

Autonomous navigation of navigation satellite is discussed. The method of auto-orbit determination using the erosslink range and orientation parameters constraining is put forward. On the basis of the analysis of its feasibility, some useful conclusions are given.

A Trajectory-Oriented, Carriageway-Based Road Network Data Model,Part 2:Methodology

This is the second of a three-part series of papers which presents the principle and architecture of the CRNM, a trajectory-oriented, carriageway-based road network data model. The first part of the series has introduced a general background of building trajectory-oriented road network data models, including motivation, related works, and basic concepts. Based on it, this paper describs the CRNM in detail. At first, the notion of basic roadway entity is proposed and discussed. Secondly, carriageway is selected as the basic roadway entity after compared with other kinds of roadway, and approaches to representing other roadways with carriageways are introduced. At last, an overall architecture of the CRNM is proposed.

Simulation of the Impacts of Single LEO Satellite Orbit Parameters on the Distribution and Number of Occultation Events

Focusing on carrying out GPS occultation observat io ns with a receiver set on LEO satellite, this paper develops the LEO orbit simul ation system based on which the occultation events can be simulated taking into account the geometric relationship of the satellites and the field of view of th e receiver antenna. In this paper, the impacts of 4 types of LEO orbit parameter s including argument of latitude (AOL), right ascension of ascending node (RAAN) , orbit height and orbit inclination on the distribution and number of occultati on events observed with a single LEO satellite are discussed through simulat ion and some conclusions are drawn.

Probabilistic model and analysis of coupled train-ballasted track-subgrade system with uncertain structural parameters

Random dynamic responses caused by the uncertainty of structural parameters of the coupled train-ballasted track-subgrade system under train loading can pose safety concerns to the train operation.This paper introduced a computational model for analyzing probabilistic dynamic responses of three-dimensional(3D)coupled train-ballasted track-subgrade system(TBTSS),where the coupling effects of uncertain rail irregularities,stiffness and damping properties of ballast and subgrade layers were simultaneously considered.The number theoretical method(NTM)was employed to design discrete points for the multi-dimensional stochastic parameters.The time-histories of stochastic dynamic vibrations of the TBSS with systematically uncertain structural parameters were calculated accurately and efficiently by employing the probability density evolution method(PDEM).The model-predicted results were consistent with those by the Monte Carlo simulation method.A sensitivity study was performed to assess the relative importance of those uncertain structural parameters,based on which a case study was presented to explore the stochastic probability evolution mechanism of such train-ballasted track-subgrade system.

C_dI_2:V^(2+)的零场分裂的研究

从理论上提出了一个计算三角对称下d^3络合物ZFS参量的双自旋-轨道耦合系数模型。用于计算C_dI_2:V^(2+)的ZFS参量,其结果表明:在共价晶体中,对I^-这类具有大的自旋-轨道耦合系数的配体离子,其对ZFS参量的贡献不可忽略,经典晶体场模型仅是双自旋-轨道耦合系数模型在一定条件下的近似。并且用双自旋-轨道耦合系数模型的计算结果与实验观测结果符合。

Solitary Wave and Wavelet

In this paper,it is shown that the homoclinic orbits exist in iterated functional systems.so do the solitary wave structures.Moreover,Harr father wavelet,Mexican Cap wavelet,and other closed form wavelets have this solitary wave structure,too So wavelet is a certain kind of solitary wave.

Heteroclinic Orbit Existence on a Type of Chaotic System with Delays

In this paper, we discuss a type of chaotic system with delays. We study the equilibrium points and the existence of heteroclinic orbit of the system. Heteroclinic orbit existence theorem is proposed and proved by applying the undetermined coefficient method, which shows the complex dynamical properties of this system.

表面等离极化激元对电荷输运影响的自洽场理论研究Ⅱ——MIM体系分子轨道场的计算与分析

采用自洽场方法计算MIM体系在电场作用下分子场系数、态密度和局域电子态密度的变化 .结果表明 ,分子场系数分布呈现弦函数形式 ;随电场增大 ,能带向深能量延伸并且能级峰间分离的更明显 ,以及构成电流通道的 3dm群原子轨道交叠态的重叠量增大 ,提高了电荷输运的能力 .该分析为探讨SPP对电荷输运影响的建立奠定了基础 .