分子

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。

Unfortunately, it has been shownthat these methods are not suitable to study about chemical bonds due to not involvingchemical bonds. In order to consider chemical bonds obviously, we have proposed an atom-bondelectronegativity equalization model on the basis of density-functionaltheory and electronegativity equalization principle. The main contents of our atom-bond electronegativity equalization model contain:(1)Considering the fact that there are varies of chemical bonds in molecules andpartitioning the molecular electron density as summations of atomic electron densitiesand chemical bond's electron densities, we obtained the basic equations of atom-bondelectronegativity equalization model: the expression of the total energy 〓, theexpression of the atom electronegativity 〓 and the expression of the bondelectronegativity 〓.

为了明确地考虑和处理分子中存在的化学键，以便能够更好地描述体系中的电荷分布进而准确地描述分子体系中的有关物理化学性质，尤其是与化学键有关的物理化学性质，我们在密度泛函理论和电负性均衡原理基础上提出了原子-键电负性均衡模型，原子-键电负性均衡模型的主要内容是：(1)考虑到分子体系中存在各种化学键这个事实，将分子空间看成是由原子区和化学键区组成的，将分子的单电子密度表达成为分子中各组成原子的单电子密度和各化学键的单电子密度的加和，从而得到了原子-键电负性均衡模型的基本方程：分子体系总能量〓和分子中原子电负性〓和化学键电负性〓表达式。

The main contents are:(1) The polarized laser Raman spectra of acetone, methyl alcohol, alcohol, ethylene glycol, formamide, acetonitrile, acetic acid, Chloroform, Methylene chloride, and Bromoform are measured in the experiment.(2) The depolarization ratio of Raman shift in the measured spectrum are

主要的结果有：得到了丙酮分子9条喇曼谱线、甲醇分子5条喇曼谱线、乙醇分子9条喇曼谱线、乙二醇分子7条喇曼谱线、甲酰胺分子8条喇曼谱线、乙腈分子8条喇曼谱线、乙酸分子8条喇曼谱线

In such doing, this dissertation serves as a step stone for papers of its counterparts to come, and, more importantly, it proposes a strategic alternative to the realization of models for image processing. This dissertation consists of three major parts. In the first part, detailed discussions and delicate analyses of academic papers on Cellular Neural Network will be provided in the hope of helping us see the potentiality of Cellular Neural Network in the applications of image processing. I will focus on the aforementioned limitations on hardware compilation as well. In the second part, I will put forth "texture analysis" as one basic model of analysis when we apply Cellular Neural Network to image processing. In this so-called texture analysis, a useful "spatial feature" is especially drawn to help us overcome possible problems of more complicated Cellular Neural Network applications in image processing."Spatial feature" also serves as a well-functioning mechanism for technology of image identification. In the last part of this thesis, I will look into a case study, where Cellular Neural Network is applied to help de-screen document image. Using it as an example, we will see how algorithms of Cellular Neural Network may be of marvelous use in applications in document image processing, since it would reduce a great deal of calculation and computation when applied to software compilation, yet opens up unlimited possibilities for higher-speed hardware compilation of high-level image processing.

这篇论文主要可以分为三大部分：在第一部份里，我们会详细地说明并讨论在过去到现在大部分将分子类神经网路应用於影像处理的相关文献及未来所有可能的发展和技术，另外也将分子类神经网路作一完整的介绍，除此之外，我们也会特别著重於分子类神经网路在影像处理相关应用理论的讨论以及其硬体实现化的考量；在第二部分里，我们提出了一个将分子类神经网路应用於影像辨识处理的基础分析—纹路分析，这是由於纹路分析的复杂性和普遍性会使得分子类神经网路於高阶影像处理的应用不会只局限在单一的影像处理技术，其中我们也提出了一个相当有用的空间特徵，此一特徵不但可以使复杂地高阶影像处理能够应用分子类神经网路，也为影像辨识技术提供了一个很好的辨识机制；在最后一部分里，我们也将文件影像分析做了一个完整的剖析，并以文件影像的去网点为例来说明在实际情况下的分子类神经网路的应用，如此演算法的开发也为文件影像处理提供了更多实际的应用，更考量了文件影像处理若以软体实现时的计算量负荷，而对未来高阶数位影像处理能够以硬体实现来提高处理速度提供了无限的可能。

It comprises following steps: dissolving cross linker, functional monomer, mode molecule and initiator into pore-generating agent, getting mixing solvent; hypersonic de-gassing the mixing solvent; venting nitrogen after even mixing, sealing at nitrogen condition or vacuum condition; proceeding polymerization reaction, employing heat initiation for molecule engram polymer; grinding got molecule engram polymer after polymerization, sifting and removing mode molecule with organic solvent, checking with high efficiency liquid chromatography- ultraviolet until there is no mode molecule; vacuum drying and getting final product.

具体为：首先将交联剂、功能单体、模板分子和引发剂溶解在致孔剂中，得到混合溶剂；将混合溶剂超声脱气；混合均匀后，通入氮气，氮气状态或抽真空状态下密封；进行聚合反应，分子印迹聚合物采用热引发；聚合反应结束后，将合成的分子印迹聚合物取出研磨、过筛后用有机溶剂除去模板分子，通过高效液相色谱-紫外检测，直到检测不到模板分子；将除去模板分子的聚合物，真空干燥，得到利血平特异的分子印迹聚合物。

As the secondary generation host, CD have received considerable attention because of its particular characterization, and the studies on host-guest interaction based on CD had been transferred from the processes and mechanism of inclusion complex between a pair of host and guest to construction of functional supramolecular aggregates, then these will be useful in the design and preparation of molecular machine and molecular devices, such as molecular pinchers, molecular gears, molecular motors and molecular balances, etc.

它的发展也先后经历了冠醚、环糊精、杯芳烃三代主要的主体化合物，环糊精作为超分子化学的第二代主体化合物以其独特的性质而倍受关注，基于环糊精的主-客体相互作用也在研究单一主体与客体包结形成过程及形成机理的基础上，进而追求具有特定功能的超分子聚集体，为设计制备分子钳、分子齿轮、分子马达、分子秤等重要分子器件和分子机器奠定基础。

Specifically, itcontains 8 chapters.In chapter 1, the formation, structures, properties and the futureprospect of liposome were thoroughly reviewed;In chapter 2, the stibility and permeability of phopholipid -eleostericacid liposome were studied together with the effect of polymerizationof eleostearic acid. This membrane system was very sensitive to 〓,the effect of 〓 was clarified to increase the aggregation/fusion ofliposomes and made the permeability of mixed liposomes much higher;In chapter 3, two polymerizable conjugated diyne bolaamphiphiles were synthesized. They could form very stable mixed liposome, andthe diyne could be polymerized by UV light in bilayer liposomes, as aresult, the stability of mixed liposome against solvent or surfactantafter polymerization were enhanced. In chapter 4, two kinds of amphiphilic amino acids were synthesized andstable liposomes were formed therefrom After the condensationpolymerization of amino acid in bilayer liposomes, stable polypeptide liposomes were obtained, which had lower phase transition temperatureand higher permeability.In chapter 5, four kinds of glycolipids were synthesized and theiraggregation behavior in water was comparied. When incorporated intophospholipid bilayer membranes, they could increase the phase transitiontemperatures and inhibit the aggregation and fusion of mixedliposomesat lower temperature.In chapter 6 and 7, three kinds of steroidal bolaamphiphiles withdifferent chain lengths were synthesized. Incorporation of steroidalmoiety to the center of lipid bilayer membrane obviously increased themobility of lipid membrane and shifted Tc to lower temperature side incomparasion with cholesterol. The bolaamphiphile which was shorter thanthe hosted lipid bilayer membrane thickness influenced the lipid packingmore obviously.

全文共分8章：第一章对脂质体的形成、结构、性质及展望进行了较为详细的文献综述；第二章研究了磷脂-桐酸脂质体的稳定性，通透能力及桐酸的聚合对这些性质的影响；磷脂-桐酸混合脂质体为一类对〓灵敏的脂质体，〓的作用首先是使脂质体集聚然后使脂质体融合，并加速内包荧光物的释放；第三章通过合成两种可聚合共轭双炔双极性双亲分子DDCA，DDOL，研究了共双炔分子在双分子层脂质体膜上的聚合及对脂质体性质的影响，聚合可以提高脂质体相对于溶剂及表面活性剂的稳定性；第四章合成了两类氨基酸为极性基团的双亲分子，它们均可以在超声下形成稳定的脂质体结构；氨基酸基团可以在脂质体上进行缩聚反应，若聚合后脂质体表面仍有足够的亲水能力，则可得到稳定的多肽型脂质体；聚合后脂质体的相变温度降低，通透能力增加；第五章合成了四种亲水基团为单糖基的双亲分子GL-l，GL-2，GL-3， GL-4，研究了它们在水中的分散情况、集合体形态与分子结构的关系；在DMPC双分子层膜中加入糖脂分子可以使脂质体的相变温度提高，阻止脂质体在低温放置时的集聚与融合；第六章-第七章合成了三种不同碳链长度的双极性含胆甾环双亲分子 CL-1，CL-2，CL-3；它们可以象胆固醇一样与磷脂混合形成稳定脂质体，胆甾环基团位于脂质体双分子层膜的中间；与胆固醇的作用相反，它们可以增加磷脂双分子层膜的流动性，降低混合脂质体的相变温度；三种分子的作用与其碳链长度和磷脂双分子层膜的厚度有关，比膜厚度短的分子影响最大。

First, the significant of co-factor InsP6 and center water in the mechanism of auxins are explored by docking; second, the experiments that compared with the docking rusults of two situations involving fully rigid and selective flexible of active residue of the receptor TIR1 illuminate that selective flexibility docking by AutoDock4 reports more rational results, so that, AutoDock4 dockings are implemented with TIR1-Auxins; third, AutoDock4 docking by TIR1-Auxins-Aux/IAA illuminates that auxin as a molecular glue enhances the interaction between TIR1 receptor and Aux/IAA substrate by the weak interactions, such as hydrogen bond and hydrophobic interaction, furthermore, the weak interactions between receptor protein and ligands greatly influence on auxin activity of auxin ligands.

首先， 通过分子对接计算研究辅酶InsP6以及中心水分子在生长素反应中的重要作用；其次，比较受体大分子完全刚性以及活性残基部分柔性的两种情况下的分子对接结果，说明AutoDock4实现了受体分子活性残基的部分柔性而使对接结果更加合理，进而使用AutoDock4方法对TIR1-Auxins体系进行对接计算；最后，对TIR1-Auxins-Aux/IAA体系进行分子对接计算，结果表明，生长素配体分子作为&分子胶水&直接与受体大分子TIR1以及底物多肽Aux/IAA形成强的弱相互作用，如氢键作用、疏水相互作用，促进了受体TIR1与Aux/IAA底物之间的结合，进而说明氢键作用和疏水相互作用等弱相互作用对于生长素分子的活性具有很大的影响。

The results of its fluorescence probe showed that when the guanidine hydrochloride concentration in denaturation solution was about 1.0 mol/L,there existed some stable hydrophobic regions,which could interact with a hydrophobic reagent 8-anilino-1-naphthalene sulfonic acid,in the partially folded intermediate of Bacillus amyloliquefaciensα-amylase;with the denaturation concentration increasing,the stable hydrophobic regions disappered.the results of fluorescence quenching using acrylamide and potassium iodide as quenchers showed that using acrylamide as quenchers,with the protein denaturation extent increasing,the number of Trp that can be quenched increased untill all the Trp residues were quenched;Using potassium iodide as quenchers,with the maximum number(8) of tryptophan residues in a partially folded intermediate Bacillus amyloliquefaciensα-amylase molecule could be quenched by potassium iodide;with the denaturation concentration increasing,the number of Trp that can be quenched decreased to 5.the results of their protein electrophoreses and SEC showed that no aggregate or aggregate precipitation of Bacillus amyloliquefaciensα-amylase formed during the whole unfolding/refolding procedure of Bacillus amyloliquefaciensα-amylase induced by guanidine hydrochloride or urea.

ANS外源荧光探针结果表明：盐酸胍诱导的芽孢杆菌α-淀粉酶分子去折叠过程中存在着能够与探针分子1-苯胺基-8-萘磺酸结合的稳定的疏水区域；而随着芽孢杆菌α-淀粉酶分子在盐酸胍溶液中变性程度的加深，这一疏水区域逐步被瓦解。丙烯酰胺和碘化钾猝灭结果表明：在盐酸胍溶液中，随着芽孢杆菌α-淀粉酶分子变性程度的进一步加深，其分子内能够被丙烯酰胺接近的色氨酸残基逐渐增多，直至全部被猝灭。但位于芽孢杆菌α-淀粉酶分子表面的能够被碘化钾猝灭的色氨酸残基，在中间态芽孢杆菌α-淀粉酶分子中数目达到最大的8个，而随着其分子变性程度的进一步加深，反而减少至5个。

Therefore, the EL spectra of (Znq_2)_4 is wider than that of Znq_2. 4._2 was synthesized. The analysis of molecular spatial structure and the characterization of material performance of_2 and Liq showed that two Liq molecules and two Naq molecules were connected by Na-O-Na bond bridges to form_2. Compared with Liq,_2 exhibits stronger rigidity in planar molecular structure, larger steric hindrance and intermolecular distance, and much smaller molecular polarity, thus resulting in much longer fluorescence lifetime, much higher fluorescence quantum efficiency, wider energy bandgap and better film formability. When used as light-emitting layer in OLED,_2 shows lower formation probability of excited dimmer and exciplex formation than Liq, thus emits bluer light with higher current efficiency than Liq. When_2 ultrathin film is used as electron injection layer in OLED, it exhibits higher current density, higher luminance, lower turn-on voltage and higher current efficiency than Liq ultrathin film for the existence of sodium ions in_2 ultrathin film. 5. The summarization the relationship between molecular spatial structure and material performance of Alq_3,(Znq_2) and Liq, lead the conclusion that the molecular spatial structure of Mq_n affects its material performance in such aspects as the rigidity of planar molecular structure, intermolecular interaction, molecule stacking mode and intermolecular distance.

制备了_2，通过对_2和Liq的分子空间结构与性能进行分析与讨论，发现_2是通过两个Na-O-Na键桥将两个Liq和两个Naq连接构成的，其分子平面结构的刚性程度强于Liq，空间位阻大于Liq，分子之间的距离大于Liq，分子极性远远小于Liq；_2的荧光寿命长于Liq，荧光量子效率高于Liq，成膜性优于Liq；_2的禁带宽度比Liq大，光致发光光谱中_2的最大发射峰较Liq发生蓝移；当_2在OLED中作为发光层时，激发二聚体与激基复合物的生成几率远远小于Liq，发的光比Liq更蓝，电流效率大于Liq；_2超薄膜中有Na离子的存在，与Liq超薄膜相比，当其在OLED中作为电子注入层时，具有更大的电流密度，更高的发光强度，更低的阈值电压和更高的电流效率 5、对上述Alq_3、Znq_2和Liq的分子空间结构与材料性能之间的关系进行了归纳总结，认为Mq_n的分子空间结构主要在分子平面结构的刚性程度，相邻分子之间的相互作用，分子堆叠的方式和分子之间的距离这四个方面影响其性能。

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。