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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。

In this paper,we discussed the general properties of augmented cubes and pan-connectivity.

这篇论文里,我们讨论到增广体的一般性质和泛连性质的进一步研究。

It is usually used to explore metal and nonmetal mineral and geology structure such as oil, gas, coalfield and so on.

电法勘探是利用岩石间电磁学性质及电化学性质的差异作为基础的一种勘探方法,其应用领域十分广泛,可在空间、陆地、海洋、地下等各种环境内进行。

The dilational viscoelastic properties of partly hydrolyzed polyacrylamide and alkyl benzene sulfonate in the absence or presence of electrolyte were investigated at the decane water interface by means of longitudinal method and the interfacial tension relaxation method.

采用小幅低频振荡和界面张力弛豫技术,研究了部分水解聚丙烯酰胺(Mo-4000)和阴离子表面活性剂2-丙基-4,5-二庚基苯磺酸钠(377)体系在癸烷/水界面上的扩张黏弹性质,并考察了电解质对体系界面流变性质的影响。

While many are denominational, many are non-denominational.

很多"chapel"是宗派性质的,很多不是宗派性质的

In this part, the distribution of stable states of a system is worked out under the condition of unbalanced attention parameters on basis of analyzing elementary dynamic equation and synergetic potential function, which improved the discussion of relevant properties of basic synergetic equations. Then, with the analysis of effects of attention parameters in synergetic dynamics, a set of elementary properties are presented to give light how the attention parameters work on pattern recognition process. In the end, in view of geometric sense in synergetic order parameters, some elementary properties are studied, by which a new construction method of order parameters is established so as to provide a general way to constitute new relations of prototype patterns according to practical requirements.

首先在分析了协同模式识别的基本动力学方程及协同势函数的基础上给出了注意参数不平衡情形下系统稳定状态的分布,完善了对协同模式识别基本方程相关性质的讨论;其次,分析了注意参数在协同动力学过程的作用,并给出了注意参数的一些基本性质,指出了注意参数对模式识别过程产生的影响;然后,从协同序参量的几何意义出发,研究了协同序参量的基本性质,并在指出其局限性的同时建立了新序参量的构造方法,从而能够更一般地根据要求建立模式间的新关系,促进识别过程的进行。

The main contributions of the second part of this dissertation are focused on the cryptographic properties of logical functions over finite field, with the help of the properties of trace functions, and that of p-polynomials, as well as the permutation theory over finite field: The new definition of Chrestenson linear spectrum is given and the relation between the new Chrestenson linear spectrum and the Chrestenson cyclic spectrum is presented, followed by the inverse formula of logical function over finite field; The distribution for linear structures of the logical functions over finite field is discussed and the complete construction of logical functions taking on all vectors as linear structures is suggested, which leads to the conception of the extended affine functions over finite field, whose cryptographic properties is similar to that of the affine functions over field GF (2) and prime field F〓; The relationship between the degeneration of logical functions and the linear structures, the degeneration of logical functions and the support of Chrestenson spectrum, as well as the relation between the nonlinearity and the linear structures are discussed; Using the relation of the logical functions over finite field and the vector logical functions over its prime field, we reveal the relationship between the perfect nonlinear functions over finite field and the vector generalized Bent functions over its prime field; The existence or not of the perfect nonlinear functions with any variables over any finite fields is offered, and some methods are proposed to construct the perfect nonlinear functions by using the balanced p-polynomials over finite field.

重新定义了有限域上逻辑函数的Chrestenson线性谱,考察了新定义的Chrestenson线性谱和原来的Chrestenson循环谱的关系,并利用一组对偶基给出了有限域上逻辑函数的反演公式;给出了有限域上随机变量联合分布的分解式,并利用随机变量联合分布的分解式对有限域上逻辑函数的密码性质进行了研究;给出了有限域上逻辑函数与相应素域上向量逻辑函数的关系,探讨了它们之间密码性质的联系,如平衡性,相关免疫性,扩散性,线性结构以及非线性度等;讨论了有限域上逻辑函数各类线性结构之间的关系,并给出了任意点都是线性结构的逻辑函数的全部构造,由此引出了有限域上的"泛仿射函数"的概念;考察了有限域上逻辑函数的退化性与线性结构的关系、退化性与Chrestenson谱支集的关系;给出了有限域逻辑函数非线性度的定义,利用有限域上逻辑函数的非线性度与相应素域上向量逻辑函数非线性度的关系,考察了有限域上逻辑函数的非线性度与线性结构的关系;利用有限域上逻辑函数与相应素域上向量逻辑函数的关系,揭示了有限域上的广义Bent函数与相应素域上的广义Bent函数的关系,以及有限域上的完全非线性函数与相应素域上向量广义Bent函数之间的关系;给出了任意有限域上任意n元完全非线性函数存在性与否的完整证明,并利用有限域上平衡的p-多项式的性质给出了有限域上完全非线性函数的一些基本构造方法。

Secondly, we investigate C°-flows on orientable closed surfaces having POTP, and obtain a necessary and sufficient condition of such flows.

剖析了这些轨道的邻域的轨线结构,还考虑了经过Poisson稳定点及几乎周期点的横截圈和相应的回归映射,其中本文讨论了可定向闭曲面上具有伪轨跟踪性质的C〓-流,得到了可定向闭曲面上C〓-流具有伪轨跟踪性质的较为简洁的充分必要条件;最后本文借助于从可定向的闭曲面到不可定向闭曲面的复叠投射,讨论了不可定向闭曲面上的C〓-流与其提升的轨线之间的联系,解决了不可定向闭曲面上C〓-流具有伪轨跟踪性质的判定问题。

This dissertation involves the study of the growth dynamics of colloidal particles under unequilibrium and irreversibility condition. Firstly, it is of interest to investigate whether the ideal diffusion or reaction-limited aggregation universal behavior can be observed for the initially polydisperse practical system of basic yttrium carbonate as well. The fractal structure of basic yttrium carbonate aggregate cluster was observed using transmission eletron microscopy. The aggregation kinetics of basic yttrium carbonate colloids was studed using dynamic 1ight-scattering techniques. At 1.00mol/l NaCl solution the fast diffusion-limited aggregation behavior was observed with an increase in the aggregate size over time described by a power law. The aggregates are characterized by a fractal dimension D=1.82. The disordered and ramified cluster is consisted of primary colloidal particles and tenuous and more open. These are in good agreement with those observed for other colloidal system such as colloidal gold (1.86), silica (1.85) and polystyrene latex (1.82) in diffusion-limited aggregation from the static and dynamic light scattering by Lin. Therefore ideal diffusion-limited aggregation behavior can be observed in practical polydisperse system as well. Smoluchwski and fractal theories were used to obtain the aggregation rate constant for initially polydisperse system for the first time.

本论文研究胶粒的非平衡不可逆聚集动态学,分为两个部分,第一部分是通过实验研究一个新的初始多分散的碱式碳酸钇胶粒实际体系中,聚集标度性质的普适性,即使用透射电子显微技术观测聚集粒子簇的分形结构,使用动态激光光散射研究碱式碳酸钇胶粒的聚集动力学,胶粒带电而产生静电排斥作用使得碱式碳酸钇胶粒处于稳定状态,当加入电解质NaCl溶液时,碱式碳酸钇胶粒间的Debye-Hückel屏蔽距离缩短,从而降低静电排斥能垒,引起胶粒发生不可逆聚集,加入电解质NaCl的浓度为1.00mol/l时,碱式碳酸钇胶粒进行快速聚集,经历扩散控制聚集机理,形成结构疏松、更为开放的分形聚集粒子簇,其分形维数为1.82,碱式碳酸钇胶粒聚集增长动力学遵循幂函数增长规律,与Lin等使用静态激光光散射和动态激光光散射测量硅胶(1.85)、金胶(1.86)和聚苯乙烯胶乳(1.82)在扩散控制聚集状态形成聚集粒子簇的分形维数值以及粒子簇聚集增长的动力学规律相一致,表明胶粒聚集标度性质的普适性质在初始多分散的实际体系中也是存在的,首次由动态激光光散射的实验数据得到初始多分散胶粒分形粒子簇的聚集速率常数,并且其值与Smoluchowski聚集速率理论预期相符。

According to alternation of reorganized-KMT "s class nature what the Comintern and Sdalin defined and KMT "s authentic class nature, we"ll find the inner coincidence between the three, KMT "s class nature what the Comintern defined, Sdalin"s "Three Stages Theory" and errors of "Left deviation in the Agrarian Revolutionary War. They have the same fault: on the theory of Chinese bourgeoisie. Comintern looked on Kuomintang as an organzation of united front, which cut apart the close relationship between Kuomintang and the boureoisie, and then inevitably led to a long-standing mistaken concept, this is, confusing the large boureoisie with the national boureoisie and the petty boureoisie. Therefore, as the large boureoisie betrayed the revolution, Comintern regarded the national boureoisie and the petty boureoisie as the underminer of the organzation of the united front, and then struck a heavy blow at then.

考察梳理共产国际、斯大林对改组后国民党性质的判定及其变化和国民党的真实阶级性质可知,共产国际对国民党性质的判定、斯大林"三阶段"论和土地革命战争时期中共党内的历次"左"倾错误三者之间,前后相续,一以贯之,具有内容上的共通性和逻辑上的连续性,它们共同的要害是共产国际、斯大林有关中国资产阶级理论的错误,一是共产国际混淆在半封建半殖民地中国的带买办性的大资产阶级与民族资产阶级,二是把民族资产阶级的妥协与革命的两面性机械地认定为革命与反革命的"两段性",认为中国资产阶级必然要叛变革命。

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The split between the two groups can hardly be papered over.

这两个团体间的分歧难以掩饰。

This approach not only encourages a greater number of responses, but minimizes the likelihood of stale groupthink.

这种做法不仅鼓励了更多的反应,而且减少跟风的可能性。

The new PS20 solar power tower collected sunlight through mirrors known as "heliostats" to produce steam that is converted into electricity by a turbine in Sanlucar la Mayor, Spain, Wednesday.

聚光:照片上是建在西班牙桑路卡拉马尤城的一座新型PS20塔式太阳能电站。被称为&日光反射装置&的镜子将太阳光反射到主塔,然后用聚集的热量产生蒸汽进而通过涡轮机转化为电力