非主要的

In this thesis,based on the DFT+NEGF first-principles method,we construct a lead-molecule-lead sandwich system with single benzene-based molecule to investigate the relationship between the structure and properties of the molecular devices and the factors that influence properties of the molecular devices.Our computational investigations on these molecular devices are primarily concentrated on the effect of contact geometry between molecules and electrodes,the effect of side groups,the effect of different torsion angle between two phenyl rings and the effect of external electric field.This thesis consists of five chapters:In Chapter one,we mainly introduce the research background and development of the molecular electronics,including the experimental fabrication of molecular electronic components and theoretical simulation methods.Afterwards we discuss the questions that need to be solved in this area.Finally,the main contents of this thesis are listed.In Chapter two,we introduce the theoretical methods used in this thesis, including the main first-principles calculation methods,i.e.,the Density-Functionmethod and nonequilibrium Green\'s function.

本论文拟采用密度泛函理论和非平衡格林函数相结合的第一性原理计算方法，选取苯基小分子作为研究对象，构建了金属电极/有机小分子/金属电极三明治结构体系，系统地研究了苯基分子器件结构的改变与分子电输运性质之间的关系以及影响分子器件电输运性质的相关因素，其中重点研究了分子与电极间可能的接触结构改变、官能团、分子间的扭转角以及外电场对苯基分子电输运性质的影响，本论文主要包括以下五个章节的内容：第一章为综述部分，主要介绍了分子电子学产生的背景、分子器件的研究意义、当前研究分子器件的实验和主要理论方法，以及目前在研究分子器件中存在的一些问题，最后给出了本论文的主要研究内容和技术路线。

They include the fundamental concepts of jet bundle geometry needed in describing time-dependent mechanical systems, decomposition of jet bundles into a direct sum according to the constraints, horizontal distributions on constraint mainifolds, the global formulation of D'Alembert-Lagrange's equations and Chaplygin's equations, and nonholonomic mechanics on a Riemann-Cartan manifold. Meanwhile, the geometric significance of Chetaev's conditions and $\rd$-$\delta$ commutation relation are discussed in depth.

本文主要综述非完整约束系统几何动力学的外附型和内禀型Lagrange理论，包括非定常力学系统所需要的射丛几何学的基本概念、射丛按约束的直和分解、约束流形上的水平分布、 D'Alembert-Lagrange方程与Chaplygin方程的整体描述、以及Riemann-Cartan流形上的非完整力学，文中对Chetaev条件和d-δ交换关系的几何意义作了深入讨论。

Its main goal is to explore information in the K-theory groups of the index C*-algebras, the Roe algebras C*, by using the large-scale geometrical structure of proper metric spaces, including noncompact complete Riemannian manifolds, finitely generated groups, etc., so as to establish connections among geometry, topology and analysis of the geometric spaces, and furthermore, to solve other relating problems, say, the Novikov conjecture, the Gromov-Lawson-Rosenberg conjecture on positive scalar curvature, the idempotent problem in the theory of C*-algebras.

粗几何上的指标理论是"非交换几何"领域九十年代以来发展起来的重要研究方向，它孕育于非紧流形上的指标理论，其主要目标是通过几何空间（如非紧完备黎曼流形、有限生成群等）的大尺度几何结构探索指标代数，即 Roe代数，的K-理论群的信息，从而建立几何空间的几何、拓扑与分析之间的联系，并应用于解决其他重要问题，如Novikov猜测、Gromov-Lawson-Rosenberg正标量曲率猜测、群C*-代数幂等元问题等。

Our main work is as follows: the stable laser mode theory in uniform plasmas is extended to non-uniform plasma cases; the discussion of the sufficient and necessary conditions for laser self-focusing in uniform plasmas is developed to non-uniform plasma cases; a quantitative approach to judge the impact of different plasma density distribution on laser self-focusing is proposed; the evolution properties of asymmetric laser filed in non-uniform and uniform plasmas are discussed and mechanisms that symmetric channel-like plasmas can confine the laser centroid around the plasma channel axes and symmetrize initially asymmetric laser beams are proposed; the formation of solitary standing wave in moderate plasma density is studied by PIC simulations and can be explained by stimulated Raman scattering of laser beams in plasmas.

主要工作为：把均匀等离子体中激光的稳定模理论推广到横向非均匀等离子体情形；把均匀等离子体中激光自聚焦的充分和必要条件的讨论推广到横向非均匀等离子体情形；给出横向密度分布不同的等离子体影响激光自聚焦的定量判据。讨论了初始不对称的激光场在横向非均匀及均匀等离子体中的演化特性，并提出了具有对称腔道结构的等离子体箍缩激光质心和对称化初始不对称激光场的物理机制。用粒子模拟讨论了激光场在等离子体中形成孤立驻波的过程，认为前向受激拉曼散射是发生此现象的可能机制。

In subliminal affective priming task, there were no significant differences of correct rates and latencies between alexithymic and nonalexithymic,while on the both two SOA levels (200ms and 300ms) of supraliminal priming task, the mean response latencies of alexithymic were longer than those of nonalexithymic.(4) In both subliminal and supraliminal affective priming tasks, P2 and P3 were elicited by both alexithymic and nonalexithymic during performing the affective priming task.

情绪启动效应早期的ERPs特征表现为启动条件和非启动条件的P2潜伏期均显著短于控制条件的P2潜伏期，而P2波幅则显著大于控制条件的P2波幅，这种效应在顶区表现得尤其明显；情绪启动效应晚期的ERPs特征表现为启动条件P3潜伏期显著短于非启动条件的P3潜伏期，而P3波幅显著小于非启动条件和控制条件的P3波幅，这种差异也主要见于顶区。

The main creating aspects are finding and clarify such a fundamental physical process that the grain boundaries emit vacancies under compressive stress to induce solute non-equilibrium grain boundary dilution and absorb vacancies under tensile stress to induce non-equilibrium grain boundary segregation, formulizing the structural equations and the composition equations in force equilibrium in grain bounary region to describe this physical processes and the kinetic equations for non-equilibrium grain boundary segregation under tensile stress, calculating the modulus in grain boundary region from the expermental data of grain bounday segregation using the structure and coposition equations and calculating the diffusion coefficients of vacancy-solute atom complexes using the kinetic equation simulating the experimental results of grain boundary segregation.

本项目的主要创新点是，发现并阐明了弹性应力场作用下空位与晶界交互作用的基本物理过程：在张应力作用下，晶界会吸收空位，引起溶质非平衡晶界偏聚；压应力作用下，晶界会发射空位，引起非平衡晶界贫化。建立了描述此物理过程的晶界区力学平衡的结构方程和成分方程；？建立了张应力引起的非平衡晶界偏聚动力学方程？；用晶界区力学平衡的结构方程和成分方程？，首次通过实验测量计算出多晶材料晶界区的弹性模量；通过建立的动力学方程模拟实验结果，首次获得溶质原子－空位形成的复合体的扩散系数。

The reservoir rock types in the region of interest are grain limestone, algal limestone, cryptite, siltstone, muddy limestone and mudstone. The thesis identified as a result of changes in the deposition causing the heterogeneity in plane, and then the geological oil reserves have been calculated in accordance with the areal heterogeneity.3、Based on the data of core analysis, bore logging, array induction imaging log and FMI, porosity and permeability model were built using regression analysis. Through testing 45 rock samples, a, b, m, n value were obtained and used to calculate single-layer oil saturation value using the Archie formula. According to the theory of laterolog and inductolog, resistivity ratio and cross plot were used to identification effective thickness. Effective thickness was identified delicately in 103 wells. Based on the over work, active porosity and oil saturation was calculated accurately.4、According to observation of 100 pieces of the thin slices, cast thin slices and 383m core in three wells, the chief diagenesis in this area were compaction, cementation, denudation and cataclasis. Cementation and denudation were universally influenced active porosity this area. The intergranular pores, residual pores and secondary pores were formed in thin carbonated reservoir of lacustrine facies.5、The influence of reservoir heterogeneity to reservoir calculation was analyzed systematically using actual data. And the conclusions were as follows:①The principal reason leading to oil distribution unequal is interior structural feature of reservoir in structural hydrocarbon reservoir.

确定了由于沉积微相的变化而导致的平面非均质性，进而在平面上按照平面非均质单元计算了石油地质储量。3、利用岩心分析、常规测井曲线与阵列感应、成像测井资料相结合，分岩性利用回归分析方法建立了储层孔隙度、渗透率模型；通过对45块岩样进行岩电试验，获取了a、b、m、n值，利用阿尔奇公式计算了各单层含油饱和度值；根据侧向电阻率和感应电阻率串并联特性，利用电阻率比值法与常规交会图法相结合重建了有效厚度图版，对全区103口井目的层段进行了有效厚度精细划分，通过以上工作，准确求取了储量计算单元内有效厚度参数、有效孔隙度参数以及含油饱和度参数。4、通过对研究区3口井383m岩心观察，100余块薄片、铸体薄片镜下鉴定得出：油泉子油田上、下油砂山组储层主要成岩作用是压实作用、胶结作用、溶蚀作用和破裂作用，其中溶蚀作用、胶结作用最普遍，这两种作用对有效孔隙度影响最大，以上成岩作用形成了原生粒间孔、粒间残余孔和次生孔隙(如粒间溶孔、粒内溶孔、铸模孔、晶间孔等)为主的薄层湖相碳酸盐岩储层。5、利用实际资料，系统分析了油藏非均质对储量计算的影响，认为：①对于构造油气藏而言，油气藏构造及断裂特征是造成油气分布不均的首要原因，储集条件相同的条件下，构造高部位有利于储存油气，油气在垂向的重力分异体现了油气藏内部构造的不均一特征。

Under the microenvironments of fruit bagging,Alternaria had always been the major fungi in different bags,sites of fruit and weather conditions during the whole growing season. As the secondary major fungi,Penicillium had always been after July and emerged later in inner bag and cortical pore than other sites.In the bag with which the inner bag was red and waxing,Trichoderma was isolated first in pericarp without cortical pore and inner bag as well as later in cortical pore after August.In \'Kobayashi\' bag which inner bag was red and waxing, Aspergillus and Fusarium were isolated in pericarp without cortical pore and cortical pore after bag removed.Alternaria and Penicillium were isolated in unbagging fruit and \'Qianwei\' bag which inner bag was red and unwaxing and the date Penicillium was isolated in CK was 45d later than bagging treatment.Under high temperature weather condition,there were no differences in the fungi population structure on fruit surface among all treatments.And the fungi population structure on fruit surface in bagging apple was more than that of unbagging ones under overcast and rainy condition.

在苹果套袋微域环境下，不同育果袋、果实不同部位、不同时期、不同气象条件下的真菌主要是链格孢霉，且在套袋后的整个生长季均可分离到；青霉为第二大真菌，在7月份后均可分离到，在非皮孔部位的出现要早于内果袋和皮孔部位；8月份后在内袋红色涂蜡的育果袋上分离出了木霉，其先出现在非皮孔处和内果袋，然后出现在皮孔处；曲霉和镰刀菌仅在内袋红色涂蜡的&小林&袋的非皮孔部位和皮孔部位于摘袋后分离出；在内袋为黑色且未涂蜡的育果袋和未套袋果上仅仅分离出链格孢霉和青霉，且青霉分离出的时期要比套袋果晚45d。

The parameters include waveguide width: 8μm, titanium film thickness:50~60nm, index change: 0.006, diffusion temperature: 1050 and diffusion time: 9~10 hours.Designed and produced a 2 X 2 coupler Optical switch and a 1 X 2 digital optical switch. The coupler optical switch was produced by AP reversal structure, with the main parameters such as total length of switch: 30mm, waveguides center distance: Hum, interaction length: 17mm, and at 17V with a crosstalk of -18dB. The digital optical switch was produced by asymmetry electrode Y branch structure. The main parameters of this switch such as switch length: 25mm, the angle of Y branch: 0=0.1? center distance at branch end: 30μm, the center distance of electrons: 12μm, and at 27V with a crosstalk of 18dB.

设计并制作了2×2耦合型光开关和1×2数字开关，其中耦合型开关主要采用的反转Δβ定向耦合器开关，开关长度约30mm，波导宽度8μm，波导间距14μm，耦合区长度17mm，电极主要采用三电极结构，最终测得对TE模开关电压＜-15，消光比≈18dB；数字开关采用非对称电极Y分叉数子开关结构，利用BPM软件模拟了其开关特性并优化了器件参数，制作中采用的主要参数为：开关长度约25mm，Y分叉角θ=0.1°，Y分叉末端波导间距30μm，电极间距12μm，最终测得开关电压27V，消光比≈18dB。

The main results are as follows:(1) In unsteady phase, ground fissures caused by collapsing facilitate the loss of soil water. The soil water content of fissure district is about 50% less than that of non-fissure district of subsidence area, which close to or below wilting coefficient. This will be a great threat for the survival and growth of vegetation.

取得的主要进展和认识如下：(1)塌陷非稳定阶段，塌陷裂隙对土壤水分散失具有重要影响，与塌陷区非裂缝带土壤水相比，塌陷裂缝部位土壤水分损失几乎达50%，接近或低于凋萎系数，对植被生存、生长构成威胁。

With Death guitarist Schuldiner adopting vocal duties, the band made a major impact on the scene.

随着死亡的吉他手Schuldiner接受主唱的职务，乐队在现实中树立了重要的影响。

But he could still end up breakfasting on Swiss-government issue muesli because all six are accused of nicking around 45 million pounds they should have paid to FIFA.

不过他最后仍有可能沦为瑞士政府&议事餐桌&上的一道早餐，因为这所有六个人都被指控把本应支付给国际足联的大约4500万英镑骗了个精光。