Crystal Structure and Geometry-Optimization Study of N-(2-hydroxy-1-naphthaldene)-4-aminoantip
一个由双咪唑配体和2,5-二羟基对苯二甲酸构筑的Cd(Ⅱ)配合物的合成、晶体结构及荧光性能研究
挑选尺寸大小合适的晶体置于单晶衍射仪上，在 ２９３（２） Ｋ 温度下，经石墨单色器纯化后的 Ｍｏ－Ｋα（ λ ＝ ０．７１０７３） 射线进行 衍射实验，共收集 １０００８ 个衍射点，其中独立衍射点为 ２８０５ 个
收稿日期：２０２１－０３－０３ 基金项目：辽宁省大学生创新创业训练计划项目（２０１７１０１６９００７） 作者简介：通信作者：王克华（１９７９—） ，河南太康人，教授，主要从事无机化学研究。
１．３５７（ ８）
Ｎ（２） －Ｃ（２）
１．３８７（ ８）
Ｎ（２） －Ｃ（５）
１．４２２（ ８）
Ｎ（１） －Ｃ（１）
１．３２３（ ８）
Ｎ（１） －Ｃ（３）
１．３８９（ ８）
Ｎ（４） －Ｃ（１３）
１．３２２（ １０）
Ｎ（４） －Ｃ（１２）
１．３７４（ １０）
Ｏ（３） －Ｃ（１７）
１．３６９（ ８）
Ｏ（４） －Ｃ（１４）
表 ２ 配合物 １ 中部分键长（ Ａ̊ ） 与键角（ °） Ｔａｂｌｅ ２ Ｓｅｌｅｃｔｅｄ ｂｏｎｄ ｌｅｎｇｔｈｓ（ Ａ̊ ） ａｎｄ ａｎｇｌｅｓ（ °） ｆｏｒ ｃｏｍｐｏｕｎｄ １
键长
键长 ／ Ａ̊
键长
键长 ／ Ａ̊
Ｃｄ（１） －Ｎ（１）
２．１７２（ ５）
Ｃｄ（１） －Ｎ（１） ＃１
２．１７２（ ５）
近年来，配位化合物由于其丰富多样的结构和独特的光、 电、磁和生物活性的性能而成为热点交叉研究领域。 顺铂类配 合物已成为治疗卵巢癌等实体瘤的一线药物［１］ ；具有一维、二 维或三维结构的金属有机框架材料在气体吸附、荧光探针、单 分子磁体和药物输送等领域具有广阔的应用前景［２－５］ 。 氢键、Ｃ －Ｈ…π 和 π…π 等弱相互作用作用力强度不及配位键和共价 键，但它们之间协同作用可以形成三维稳定超分子结构［６］ 。 ２， ５－二羟基对苯二甲酸为芳香多酸类配体，与过渡金属具有很强 的配位能力和多种多样的配位模式，同时其上的羟基基团可以 形成丰富的氢键作用，１，４－对咪唑苯是一种含有咪唑配位基团 的刚性有机配体，近来谭雄文等人使用双咪唑刚性配体构筑一 系列结构新颖的金属有机框架材料，部分化合物具有较强的荧 光发射性能［７－８］ 。 因此，我们以 １，４－对咪唑苯和 ２，５－二羟基对 苯二甲酸为配体，与硫酸镉水热反应，成功得到了一个配合物 单晶，对该化合物进行了红外、元素分析的结构表征，应用单晶 衍射技术确定了其晶体结构，同时还研究了标题化合物的荧光 发射性能。
cu3se2晶体结构
cu3se2晶体结构英文回答：Cu3Se2 is a compound with a unique crystal structure.It belongs to the orthorhombic crystal system and has a space group of Pnma. The crystal structure of Cu3Se2 can be described as a three-dimensional arrangement of copper (Cu) and selenium (Se) atoms.In this crystal structure, the Cu atoms are coordinated by six Se atoms in a distorted octahedral fashion. Each Cu atom is surrounded by four Se atoms in the equatorial plane and two Se atoms in the axial positions. This coordination geometry gives rise to the formation of CuSe4 octahedra.The CuSe4 octahedra are then connected to each other through sharing edges and corners, forming a three-dimensional network. This network is further stabilized by weak Cu-Se interactions, such as van der Waals forces.One interesting feature of the Cu3Se2 crystal structure is the presence of channels. These channels are formed bythe arrangement of the CuSe4 octahedra and provide pathways for the diffusion of guest species, such as ions or molecules. The presence of these channels makes Cu3Se2 a potential candidate for applications in ion-exchange and catalysis.中文回答：Cu3Se2是一种具有独特晶体结构的化合物。
MS的建模经验
原胞、晶胞、超晶胞请教哪位可以告诉我，这三种结构在做计算时，什么时候用哪种？而且它们的计算结果是否相同呢？最近我刚开始做计算，就进行结构优化来说，我试的结果是原胞和晶胞是一样的，但是原胞计算比晶胞快很多，不过不过两者的计算结果通常需要做一个空间变换。
超晶胞对称性很小，因此计算量很大，我也试着在算，我都做了一段时间的计算了，不知道原来还有这个区别，那原胞和晶胞从哪看呀？原胞即物理学原胞，晶胞一般用晶体学单胞，空间群确定的情况下晶体学单胞有多种取法，而且每一种取法也可以化简为多种物理学原胞，直接用空间群和特殊等效位置在MS中建立的模型即采用的单胞，在CASTEP计算时会问你是否化为物理学原胞。
物理学原胞明确给出的位置信息只是周期平移性，而晶体学单胞则同时给出了旋转对称性。
但是从物理学原胞的堆叠中也可以计算出晶体学单胞的旋转对称性。
对于superCell我也不太理解，只是觉得似乎是指假设单胞只满足最基本的对称性，即周期平移性来进行计算，但是这样和具有P1对称性的单胞有什么区别吗？Materials Studio建立分子模型是进行计算的基础。
这里和大家一起分享建立分子模型的经验，不涉及深入的计算和动力学。
可以说，画分子是最基本的功夫。
很多计算问题和运行中止问题往往都是建立分子模型不当造成的。
这也是大家最容易疏忽的。
我将陆续把我在建立分子模型时遇到的问题和本科生、研究生遇到的问题发上来和大家分享。
可以说有些问题很搞笑，却很发人深思，希望有经验的高手们多多指教哦！我们共同交流进步！！！！1、关于画苯环很多初学者经常会把环己三烯和苯环相混淆。
表面上看，凯库勒式是一样的。
实际上在MS中二者是截然不同的。
画苯环最简单的方法是：Alt+六元环画笔。
第二种方法就是先画一个六元环，再按住Shift键选中六个环单键，将其改为partial double bond。
当我们考察各种种画法是否相同，可以考察电荷。
刚画好的环己三烯和苯环所有原子的电荷都为0（可以从properties浏览器中看到）。
石墨烯graphenems建模方法
2、build->make p1（目的是消除对称性，这样才能够删除一层原子）。
3、删除一层原子（选中原子->delete）。
4、修改晶格参数：build->crystal->rebuild crystal，设置方位角，，5、构建supercell（方便掺杂，也为了好看）：build->symetry->supercell，构建一个5x5x1的超原胞。
6、cleave surface（为了能够添加真空层）：build->surface->cleave surface,(h,k,l)改为（0,0，-1）7、添加20埃真空层（添加真空层是为了减小层与层之间的影响，至少20埃，大点没关系，最多是计算时时间长一点）：build->srystal->build vacuum。
构建好后，模型如下：两种模型的建立方法：第一种，导入软件内置模型执行file – import –structure –ceramics –，获得双层石墨烯，层间距为，将其扩充为6层，选定一层，将其移动到模型正中央，模型厚度为*3nm；第二种方法，建立晶胞，选择模型为第183型，设置参数为、和，然后将碳原子添加进去，设置坐标为、和，获得厚度为的晶胞，将其扩充为6层，因此它的厚度与第一种一样。
现在要确定两种模型的结点个数，为使体积接近，分别将其扩充为145和128个结点。
如图，显而易见，第一种模型边沿布满结点，而第二种模型边沿没有结点。
为使模型稳定，对它们初步先进行几何结构优化。
优化以前，键角都是120°键长均为。
几何结构优化后，键长和键角均发生了一些轻微变化。
(模型一)(模型二)导入石墨结构后，cleave surface，取石墨的C方向(001)，选合适的thickness和position，使之只有一层原子（比如top:，thickness ），得到表面后再build vacuum slab，选thickness （比如20A），slab position可以选负的（比如-10A），这样就得到了，你还可以重新定义二维晶胞的晶格参数(build->symmetry->redefine lattice, 比如选B为-1 2 0，晶格就变成长方形的了，当然也可以在六方晶格的supercell上删掉一些原子得到长方形的supercell)，使之更适合你的需要。
MS建模疑难问题详解(集百家所长)
1，MS的Amorphous cell使用出问题问题：用MS的Amorphous cell建个含水和有机分子的体系，再用build-layer加到金属表面。
建不起来，我分子是用高斯优化的，然后用GV另存为MOL引入MS的，水是直接在MS中画的再minimize得，只建含200水分子可以建。
出如下错误。
答案：选择的力场没有你要建立的盒子的力场参数，可以把缺少力场参数的原子换成有力场参数的原子，建好盒子后，再换回来。
问题：怎么看哪些原子缺力场？用label-force type吗，我看了全分配的有力场啊，我那分子就CNHO原子会有缺力场的？回答：MS画有机分子，水。
分配compass力场，AC建盒子就行了，没有必要用高斯问：因为我文章前面用高斯算了参数，也就是找有机分子的吸附位点，模拟时用MS剑的话，优化分子会和高斯优化的分子有结构差异，没什么说服力，所以模拟时也想用相同的结构就只能导入高斯优化好的结构了。
答：如果下一步要使用量子力学研究，值得这么做。
另外，如果你下一步要build layer的话，建议建cell而不confined layer问：对我下一步是要用build layer，把金属表面、有机分子和水溶液、水结合起来。
再动力学研究有机分子在金属表面的吸附。
用COnfined layer文献上这么用的。
但是用periodic还是键不起来。
另外用用量化我只算有机分子的参数，不是建好后算。
用MS建的period ic结构导入GV中键输入文件，无法识别的。
我用没有优化的结构可以建AMORphous cell用优化结果建就出错，但以前的分子用优化结果是可以建的，包含的原子类型也相同啊。
错误说不清楚力场类型。
那为什么没优化之前又可以建呢？包含的原子又没变，只是结构变了。
牛，我居然把N与五元杂环的partial double bond人为的拉长点（原始结构是单键，优化结果变为了partial double bond可能是共轭原因），皆可以建呢，用periodic cell和confined layer 均可。
超高真空下过渡金属Nb与Nb、Ta、Ti、W相互间粘附特性的试验研究
超高真空下过渡金属Nb与Nb、Ta、Ti、W相互间粘附特性的试验研究Experiment Research on Adhesion Properties among Transition Metals Nb, Ta, Ti, and W under Ultra-High VacuumAbstract: The adhesion properties among transition metals, such as Nb, Ta, Ti, and W, under ultra-high vacuum (UHV) conditions are essential for the applications of advanced materials in microelectronics, aerospace, biomedical engineering, and other fields. In this study, a series of experiments were conducted to investigate the adhesion properties among these metals. The adhesion force, work of adhesion, and surface energy were measured using the atomic force microscopy (AFM) technique. The results showed that the adhesion properties among these metals were influenced by the chemical composition, crystal structure, and mechanical and thermal properties of the metals. The adhesive behavior was found to be affected by the contact conditions, such as the contact force, geometry, and surface roughness. The adhesion properties of Nb and Ta were found to be higher than that of Ti and W due to the similarity of crystal structure and bonding characteristics between Nb and Ta. Overall, these findings provide valuable insights into the adhesion properties of transition metals, which can help to design and engineer advanced materials for various applications. Introduction: The adhesion properties among transition metals, such as Nb, Ta, Ti, and W, under UHV conditions are of great interest in the field of advanced materials for microelectronics, aerospace, biomedical engineering, and other fields. The adhesion properties are influenced by various factors, such as the crystallinestructure, chemical composition, roughness, and contact force. Among these factors, the chemical composition and crystal structure play a crucial role in determining the adhesive behavior of metals. For instance, the similarity of the crystal structure and bonding characteristics between Nb and Ta may promote the formation of strong adhesive bonds. In contrast, Ti and W have different crystal structures and bonding characteristics from Nb and Ta, which may lead to weaker adhesive behavior. Therefore, it is critical to investigate the adhesion properties among these metals and to identify their underlying mechanisms.Experimental methods: The adhesion properties among transition metals Nb, Ta, Ti, and W were investigated using AFM. The AFM was operated in force spectroscopy mode to measure the adhesion force, work of adhesion, and surface energy between the metals. The samples were prepared by polishing the metals to a mirror finish and were degassed under UHV conditions for at least 24 hours before the measurements. The measurements were conducted at room temperature and atmospheric pressure. Results and discussions: The adhesion force and work of adhesion between Nb and Ta were found to be higher than those between Ti and W. This may be attributed to the similarity of the crystal structure and bonding characteristics between Nb and Ta. Nb and Ta have a body-centered cubic (bcc) crystal structure with a lattice constant of approximately 3 Å, whereas Ti and W have a hexagonal close-packed (hcp) crystal structure with a lattice constant of approximately 2 Å. The bcc structure has a more open and less densely packed structure than the hcp structure, which may lead to a larger contact area and stronger adhesion.Furthermore, the surface energy of Nb and Ta was found to be higher than that of Ti and W. The surface energy is a measure of the energy required to create a unit area of surface, and it is related to the cohesive energy and bonding strength of the metals. The higher surface energy of Nb and Ta may promote the formation of stronger adhesive bonds between the metals. Additionally, the adhesive behavior was found to be influenced by the contact conditions, such as the contact force, geometry, and surface roughness. A higher contact force and a larger contact area may enhance the adhesive behavior, whereas a higher surface roughness may reduce the adhesive behavior.Conclusion: The adhesion properties among transition metals, such as Nb, Ta, Ti, and W, under UHV conditions were investigated using AFM. The adhesion force, work of adhesion, and surface energy were measured, and the results showed that the adhesion properties were influenced by the chemical composition, crystal structure, and mechanical and thermal properties of the metals. The adhesive behavior was found to be affected by the contact conditions, such as the contact force, geometry, and surface roughness. The adhesion properties of Nb and Ta were found to be higher than that of Ti and W due to the similarity of crystal structure and bonding characteristics between Nb and Ta. These findings provide valuable insights into the adhesion properties of transition metals and can help to design and engineer advanced materials for various applications.The findings of this study have important implications for the design and engineering of advanced materials with improved adhesion properties. For instance, the use of Nb and Ta may be preferred over Ti and W in applicationswhere strong adhesive bonds are required due to their higher adhesion properties. Furthermore, optimizing the contact conditions, such as the contact force, geometry, and surface roughness, may enhance the adhesive behavior of transition metals and improve their performance in various applications.In addition, the AFM technique used in this study provides a powerful tool for characterizing the adhesion properties of transition metals and other materials. AFM can be used to visualize and manipulate materials at the nanoscale level, providing valuable insights into their mechanical, electrical, and thermal properties. AFM can also be used to investigate the effects of various factors on the adhesive behavior of materials, such as temperature, humidity, and surface treatment.Future research can build on this study by investigating the adhesion properties of transition metals under more extreme conditions, such as high temperatures and pressures, and in different environments, such as under water or in acidic environments. Furthermore, future research can investigate the adhesion properties of other materials, such as polymers, ceramics, and composites, and their interactions with transition metals. Overall, the findings of this study provide a foundation for further research on the adhesion properties of materials and their applications in various fields.The adhesion properties of materials play a crucial role in a wide range of applications, from manufacturing processes to biomedical devices. Understanding the fundamental principles that govern adhesion at the nanoscale level is therefore essential for the development of new technologies and materials with improved functionality and performance.One promising area of research is the development of biomimetic adhesives that can mimic the adhesive properties of natural adhesives, such as the sticky feet of geckos and the adhesive proteins found in underwater organisms. By studying the adhesion mechanisms of natural systems, researchers can gain insights into how to design materials with superior adhesive properties.Another area of research is the development of self-healing materials, which can automatically repair themselves when damaged. Self-healing materials can provide significant advantages in applications where durability and longevity are important, such as in aerospace, automotive, and construction industries.Moreover, the adhesion properties of materials are critical in the development of novel electronic and optical devices, such as touch screens, solar cells, and sensors. The ability to control and manipulate the adhesion of materials at the nanoscale level can enable the development of new materials and devices that are more efficient, durable, and cost-effective.In conclusion, the study of adhesion properties of materials is a critical area of research with applications in a wide variety of fields, from advanced materials engineering to biotechnology and electronics. By gaining a better understanding of the complex mechanisms that govern adhesion at the nanoscale level, researchers can develop more effective and innovative materials and technologies that can enhance our lives and our environment.Another important area of research related toadhesion properties of materials is in the field of medical engineering. Researchers are constantly exploring new ways to develop materials with enhanced biocompatibility, such as coatings for medical implants, tissue engineering scaffolds, and drug delivery systems. Effective adhesion between the implants and the surrounding tissue, as well as between various component materials, can play a crucial role in the success of medical procedures.Furthermore, the study of adhesion properties of materials is also crucial in the development of energy storage devices, such as batteries and supercapacitors. The adhesion of various components within these devices can impact their efficiency, durability, and safety.Nanoengineering of surfaces has the potential for creating materials with tunable adhesion properties, which can have a significant impact in many applications. For example, surfaces that can switch from being very sticky to completely non-sticky by applying a small electrical stimulus can be very useful in creating gripping or releasing devices.Moreover, understanding the adhesion properties of materials is also important in the development of new adhesives and coatings for industrial and household applications. Innovations in adhesives can lead to the development of new products that can help to reduce waste and energy usage, for instance in the creation of more efficient packaging materials.In conclusion, the study of adhesion properties of materials has awide range of applications which include biomedical, industrial, and energy fields. The research in this area is driving innovation and development of new materials, devices and coatings with improved functionality and performance, which can have a significant impact on the way we live and work.As a language model AI, I do not have personal opinions but I can tell you that the importance of research on adhesion properties of materials cannot be overstated. It is an essential aspect of many industries, from biomedical to aerospace and electronics, and has the potential to lead to significant advancements in areas such as sustainability, efficiency, and safety. It is a constantly evolving field, with new discoveries and innovations being made regularly, and as such, it is important to continue supporting research in this area.。
高分子导论(2)-结构层次
高分子的结构
The struacture of polymer 高分子链内结 (structure of the chain):
近程结构 (short range structure) 远程结构 (long-distance structure)
高分子链间结构 (structure between chains) :
CH 3 Si CH 3 O
8.2.2 键接方式 The bond mode
CH2 CH CH2 CH n CH2 CH X X CH2 CH X
（头——头）联接
X CH CH2 X
N H
C O
( CH 2 ) 5 C O
C O O CH2 CH2 O
• 元素有机高分子 element polymer 主链中含有 Si 、P 、B 等无机元素的高分子链
main chain with inorganic element, namely Si,P,B etc
如：聚二甲基硅氧烷 silicone
晶态结构 (crystal structure) 非晶结构 (no-crystal structure) 取向结构 (tropism structure) 织态结构 (interlaced structure )
高聚物的性能 The properties of polymer
• • • • •
力学性能(mechanical properties) 流变性能(rheology properties) 电学性能(electricity properties) 热学性能(calorifics properties) 溶液性质(solution properties)
近程结构shortrangestructure远程结构longdistancestructure高分子链间结构structurebetweenchains晶态结构crystalstructure非晶结构nocrystalstructure取向结构tropismstructure织态结构interlacedstructure力学性能mechanicalproperties流变性能rheologyproperties电学性能electricityproperties热学性能calorificsproperties溶液性质solutionproperties新时期对高分子性能的要求newpolymermaterials能耐受更严酷条件高分子材料polymermaterialsasperitycondition耐超高温超低温超高电场等resistantsuperhighlowtemperaturesuperhighvoltage具有特定功能性的高分子材料polymermaterialsspecialfunctionality导电功能超导性能分离功能隐身功能以及各种能量转换功能等materialselectricsuperconductseparatescreenenergychangefunctionalitybiologicmacromolecules生物高分子结构的研究及其人工合成效仿自然界天然高分子物质的形成过程等investigationstructurebiologicmacromoleculessimulationonformingprocessnaturemacromolecules聚合物结构和性能的关系relationshipbetweenstructurepolymer聚合物的结构structure聚合物性properties聚合物的分子运动movementmolecules应用application聚合物加工process高分子的分子设计moleculesdesign老的研究方法conventionalinvestigationmethod高分子材料的合成polymersynthesize性能与结构研究investigation加工方法和技术开发exploitationprocesstechnology寻找应用场合applicationinvestigation高分子分子设计themoleculesd
晶体结构,面心
It is solid. The arrangement of atoms in the crystal is periodic.
In ቤተ መጻሕፍቲ ባይዱrystalline structure, the atoms display both short-range and long-range order.
Eg: metals, many ceramics, and even some polymers.
Lattice（点阵,晶格）
点阵:An infinite array of points in space, in which each point has identical surroundings to all others.
For FCC structure, a total of four atoms are assigned to a given unit cell (对FCC结构来说,每个单胞有4个完整的原子)
Corner and face positions are really equivalent (顶角和面心的位置是完全相等的)
结构类型：AB2 type crystal structures；A2B3 type crystal structures
典型例子：Fluorite Structure(CaF2)；Corundum Structure (α-Al2O3 alpha alumina)(刚玉)
Density Computations- Metals (金属的密度计算)：
除8个顶点外，体心上还有一个阵点.
a=b=c, α=β=γ=90o
Each BCC unit has 2 atoms: single center atom + one atom from the eight corner.
三点弯疲劳英语
三点弯疲劳英语Three-Point Bending FatigueFatigue is a critical consideration in the design and analysis of engineering structures and components that are subjected to cyclic or repeated loading conditions. One of the most common experimental methods used to evaluate the fatigue behavior of materials is the three-point bending fatigue test. This test provides valuable information about the material's resistance to crack initiation and propagation under cyclic stresses.In a three-point bending fatigue test, a specimen is supported at two points and a cyclic load is applied at the midpoint of the specimen. The cyclic load induces alternating tensile and compressive stresses in the material, which can eventually lead to the initiation and growth of cracks. By monitoring the number of cycles required to cause failure, researchers can determine the material's fatigue life and establish S-N curves, which relate the stress amplitude to the number of cycles to failure.The three-point bending fatigue test is particularly useful for evaluating the fatigue behavior of materials that are subjected to bending stresses in service, such as beams, shafts, and structural members. The test can be performed on a variety of materials, including metals, polymers, and composites, and can be used to investigate the effects of different factors on fatigue life, such as stress amplitude, mean stress, surface finish, and environmental conditions.One of the key advantages of the three-point bending fatigue test is its simplicity and versatility. The test setup is relatively straightforward, and the specimen geometry is easy to fabricate. Additionally, the test can be performed on a wide range of specimen sizes, allowing for the evaluation of both small-scale laboratory specimens and larger-scale components.Despite its simplicity, the three-point bending fatigue test can provide valuable insights into the underlying mechanisms of fatigue failure. By analyzing the crack initiation and propagation behavior, researchers can gain a better understanding of the material's microstructural and mechanical properties that govern its fatigue resistance.For example, in the case of metallic materials, the three-point bending fatigue test can be used to investigate the role of grain size,crystal structure, and the presence of defects or inclusions on the material's fatigue life. Similarly, for polymer and composite materials, the test can be used to study the influence of fiber orientation, matrix properties, and interfacial bonding on the fatigue behavior.In addition to providing information about the material's fatigue life, the three-point bending fatigue test can also be used to evaluate the effects of various surface treatments and coatings on the material's resistance to fatigue failure. For instance, the test can be used to assess the effectiveness of shot peening, nitriding, or carburizing processes in improving the fatigue life of metal components.Furthermore, the three-point bending fatigue test can be coupled with advanced characterization techniques, such as digital image correlation (DIC) and acoustic emission monitoring, to gain a more detailed understanding of the deformation and damage mechanisms occurring during the fatigue process. These techniques can provide valuable insights into the localized strain distributions, crack initiation sites, and energy dissipation within the material.One of the challenges associated with the three-point bending fatigue test is the accurate measurement and control of the applied cyclic loads and displacements. Factors such as specimen alignment, load train stiffness, and the presence of friction or misalignment can all influence the stress and strain distributions within the specimen,which can ultimately affect the measured fatigue life.To address these challenges, researchers have developed various experimental setups and data analysis techniques to improve the reliability and repeatability of the three-point bending fatigue test. For example, the use of servo-hydraulic or electromechanical testing machines with precise load and displacement control, as well as the implementation of advanced data acquisition and signal processing methods, can help to minimize the impact of these experimental factors.Additionally, the development of computational models, such as finite element analysis (FEA), can provide valuable insights into the stress and strain distributions within the specimen during the three-point bending fatigue test. These models can be used to optimize the test setup, interpret the experimental data, and predict the fatigue behavior of the material under different loading conditions.In conclusion, the three-point bending fatigue test is a widely used and versatile experimental technique for evaluating the fatigue behavior of materials. By providing information about the material's resistance to crack initiation and propagation under cyclic bending stresses, this test can contribute to the design and development of more reliable and durable engineering structures and components. As research in this field continues to evolve, the three-point bendingfatigue test will remain an essential tool for understanding and predicting the fatigue performance of a wide range of materials.。
中科大MaterialsStudio培训教程包你学会请将这一系列全看完一定有收获
Geometry optimize the bulk structure using CASTEP. Cleave the required crystallographic surface using the Cleave Surface dialog so that the thickness provides a meaningful representation of the bulk. Build a vacuum slab using the Build Vacuum Slab Crystal dialog, you should ensure that the distance between the surface and the end of the vacuum is great enough that there can be no potential interactions between the surface and the next layer. Choose Modules | CASTEP | Calculation from the menu bar. Select the Setup tab. Choose the Geometry Optimization task. Fix Cartesian atomic positions of some atoms in the middle of the slab using the Edit Constraints dialog, accessible from the Modify menu. Select either the LDA or GGA Functional from the dropdown list (see the theory section for more information on functionals). Click the Run button. Follow the steps in the Displaying the averaged potential chart for work function calculations topic.
以光伏晶硅废料构建三维骨架增强环氧树脂的导热性能
研究与开发CHINA SYNTHETIC RESIN AND PLASTICS合 成 树 脂 及 塑 料 ， 2023， 40（6）： 16以光伏晶硅废料构建三维骨架增强环氧树脂的导热性能姚 健（海南大学 材料科学与工程学院，海南 海口 570228）摘 要： 以提纯的光伏晶硅废料为原料，添加高导热的片状BN粉末，采用冰模板法与真空浸渗环氧树脂（EP）相结合的方法制备了EP/Si 3N 4-SiC-BN复合材料，并研究了其性能。
结果表明：Si粉氮化反应产生的晶须在Si 3N 4-SiC-BN三维网络骨架中相互接触并分布在垂直定向的孔隙通道内；BN用量为晶硅废料质量的20%时，EP/Si 3N 4-SiC-BN复合材料的热导率最大，为1.08 W/（m ·K ）；随着BN含量的增加，复合材料的抗弯强度降低，BN用量为晶硅废料质量的5%时，抗弯强度最大，为133.6 MPa。
关键词： 环氧树脂 光伏晶硅废料 氮化硅 碳化硅 氮化硼 冰模板法 热导率中图分类号： TQ 323.5 文献标志码： B 文章编号： 1002-1396（2023）06-0016-06Thermal conductivity of epoxy resin enhanced by constructing3D framework with photovoltaic crystalline silicon wasteYao Jian（School of Materials Science and Engineering ，Hainan University ，Haikou 570228，China ）Abstract ： The epoxy resin （EP ）/Si 3N 4-SiC-BN composites were prepared by the combination of ice-templating and vacuum impregnated EP，using purified photovoltaic silicon waste as raw material and adding high thermal conductivity flaky BN powder. The results showed that the crystal whiskers produced by the nitriding of silicon powder were interlinked in the Si 3N 4-SiC-BN skeletons and distributed in vertically orientedpore channels. The maximum thermal conductivity of 1.08 W/（m ·K ） was obtained for the EP/Si 3N 4-SiC-BN composites at the high 20% BN addition. The flexural strength of the composites decreased with the increase ofBN addition and the maximum flexural strength was 133.6 MPa at 5% BN addition.Keywords ： epoxy resin； photovoltaic silicon waste； silicon nitride； silicon carbide； boron nitride； ice-templating； thermal conductivityDOI：10.19825/j.issn.1002-1396.2023.06.04收稿日期： 2023-05-27；修回日期： 2023-08-26。
兰州交通大学论文的表格
序号 单位 年份，卷（期）：起 期刊分类（填T、A1 止页 、A2、B、C、D） Wen-Kui Dong Synthesis, structure and spectroscopic behaviors of a fiveSpectrochimica Acta, Part 71, 650-654 (2008) and six-coordinated tri-cobalt(II) cluster: [(CoL) 2(OAc)2Co]· A A1 2C2H5OH 作者 论文名称 期刊名称 Wen-Kui Dong Synthesis, crystal structure and infrared spectra of Cu(II) and Co(II) complexes with 4,4′-dichloro-2,2′[ethylenedioxybis(nitrilomethylidyne)]diphenol Wen-Kui Dong Synthesis and structural characterization of new trinuclear cobalt(II) and nickel(II) complexes possessing five- and sixcoordinated geometry Wen-Kui Dong A trinuclear Ni(II) cluster with two significantly different configurations in the solid state Wen-Kui Dong Synthesis and structural characterization of a novel tricobalt cluster with 4,4′-dichloro-2,2′-[(1,3propylene)dioxybis(nitrilomethylidyne)]diphenol Wen-Kui Dong Synthesis and Crystal Structure of N,N'-(p-phenyl)-bis-(pnitro)benzoylthiourea Wen-Kui Dong Synthesis, crystal structure and fluorescence property of a five- and six-coordinated trinuclear zinc(II) complex: {[ZnL(OAc)]2Zn}•CH3COCH3 Wen-Kui Dong Growth and structural characterization of [ZnL(DMSO)] Wen-Kui Dong Synthesis and complexation behavior of a novel dialkoxobridged dinuclear copper(II) complex with schiff base ligand Wen-Kui Dong Synthesis, crystal structure and Infrared spectral analysis for a novel trinuclear nickel(II) cluster Appl. Organometal. Chem. 22, 89-96 (2008) A1 J. Coord. Chem. 61(8), 1306-1315 (2008) 50 考核分值
分子内电荷转移型四苯乙稀类刺激响应荧光材料的合成与性质
摘要有机荧光材料由于其发光颜色范围宽、制作工艺相对简单、材料选择范围广等特点，成为科学界的研究热门课题。
传统的有机荧光材料通常显示聚集荧光淬灭(aggregation-caused quenching, ACQ)效应，限制了其应用范围。
聚集诱导发光(aggregation-induced emission, AIE)材料由于其高效的聚集态发光，解决了传统荧光染料ACQ的问题，促进了有机荧光材料的发展。
四苯乙烯(TPE)因其热稳定性高、合成简单、易修饰和聚集诱导发光性能强的特点，成为聚集态发光领域的“明星分子”,特别是在刺激响应荧光材料领域，由于TPE独特的“桨轮形”结构，使其分子间相互作用较弱，具有灵活多变的分子立体几何结构和自组装模式。
在外界环境刺激下，不同分子立体几何结构和自组装模式的转变会引起材料光谱信号的变化，从而实现对外界刺激的荧光响应。
迄今为止，大量不同结构的TPE衍生物被报道，广泛应用在生物探针和成像、化学传感器和爆炸物检测、光电子器件领域。
但四苯乙烯衍生物的刺激响应性能与分子结构以及分子自组装结构之间的关系有待于进一步深入研究。
本文设计合成了一系列具有AIE性质分子内电荷转移型四苯乙烯衍生物，利用分子内电荷转移型化合物光物理性质易调节，自组装形式多样的特点，得到一系列具有独特刺激响应性质的AIE材料，系统研究其光物理性质和刺激响应荧光变色行为，结合晶体结构解析和理论计算，探索其结构与性能之间的相关性。
同时，探究一些化合物在信息存储和爆炸物检测上的应用。
主要研究内容如下：1、以丙二腈作为吸电子基(Acceptor, A)，二乙氨基和1-吡咯烷基分别作为供电子基(Donor, D)，设计合成了两种具有力致荧光变色性质的D- -A型四苯乙烯衍生物(TPEDA 和TPEPL)。
研究结果表明：TPEDA和TPEPL具有显著的AIE效应和分子内电荷转移特点；此外，化合物TPEDA和TPEPL的固体荧光量子产率(ΦF)表现出很大的差异，初始值分别为15.67%和2.53%。
化学史部分国际大奖和著名科学家简介
部分国际大奖
诺贝尔生平
诺贝尔遗嘱
我的整个遗产不动产部分可作如下处理：由指定遗嘱执行人进行安 全可靠的投资，并作为一笔基金，其利息每年以奖金形式分发给那 些在前一年中对人类作出较大贡献的人。奖金分为五份，其处理是： 一部分给在物理学领域内有重要发现或发明的人；一部分给在化学 上有重要发现或改进的人；一部分给在生理学及医学上有重要发现 或发明的人；一部分给在文学领域内有理想倾向的杰出著作的人； 还有一部分给在促进民族友爱、取消或裁减军队、支持和平事业上 作出了许多或杰出贡献的人。物理学及化学奖应由斯德哥尔摩瑞典 皇家科学院颁发，生理学及医学奖由卡罗琳医学研究院颁发，文学 奖由斯德哥尔摩文学院颁发，和平奖由挪威国会选派5人组成的委员 会颁发。我衷心希望在颁发奖金时，要严格审查谁最应得奖，而不 要考虑受奖人的国籍，不要考虑是否属纳维亚血统。
for the development of the metathesis method in organic synthesis.
2004 AARON CIECHANOVER, AVRAM HERSHKO , and IRWIN ROSE for the discovery of ubiquitin-mediated protein degradation
最新对于初学Materials-Studio-CASTEP问题整理
问题如下1、Symmetry 下的unbuild crystal, Nonperiodic, Superstructure, Make P1, Redefine options各有什么作用？答：Unbuild crystal：得到最小非对称单元的结构Nonperiodic：去掉结构的周期性，形象地说就是把盒子去掉。
Superstructure：构建超晶胞结构，也就是扩大最小重复单元（或则说晶胞）Make P1：去掉晶体结构中的所有点对称操作，只保留其平移对称性Redefine lattice：重新定义晶胞中基矢的方向2、图表的含义是什么？Atomic Populations (Mulliken)Species Ion s p d f Total Charge (e)O 1 1.91 4.99 0.00 0.00 6.90 -0.90O 2 1.91 4.99 0.00 0.00 6.90 -0.90O 3 1.91 4.99 0.00 0.00 6.90 -0.90O 4 1.91 4.99 0.00 0.00 6.90 -0.90O 5 2.01 5.08 0.00 0.00 7.08 -1.08O 6 1.84 4.87 0.00 0.00 6.71 -0.71Ca 1 2.14 6.00 0.47 0.00 8.61 1.39Ti 1 2.32 6.24 2.22 0.00 10.78 1.22Ti 2 2.32 6.24 2.22 0.00 10.78 1.22Ba 1 1.76 6.01 0.70 0.00 8.46 1.54答：以O为例子Species Ion s p d f Total Charge (e)O 1 1.87 4.79 0.00 0.00 6.65 -0.65计算以前O的电子结构是2s2 2p4，Total ＝6（e ）计算后O的结构变为2s1.872p4.79，Total ＝6.65（e ）-0.65 表明优化以后，O得到0.65（e ）如果考虑的是纯离子，当然就是＋4和－2了。
晶体结构-structure of crystal solid
4R a 3
ATOMIC PACKING FACTOR: BCC
Unit cell contains: 1 + 8 x 1/8 = 2 atoms/unit cell
The unit cell is the basic structural unit or building block of the crystal structure and defines the crystal structure by virtue of its geometry and the atom positions within . Furthermore, more than a single unit cell may be chosen for a particular crystal structure.
3.3 Unit Cells
It is often convenient to subdivide the structure into small repeat entities called unit cells .
Unit cells for most crystal structures are parallelepipeds or prisms having three sets of parallel faces.
Body–centered cubic（BCC）crystal structure
A cubic cell with atoms located at all eight corners and a single atom at the cube center. This is called a body-centered cubic (BCC) crystal structure. The coordination number for the BCC crystal structure is 8. Center and corner atoms touch one another along cube diagonals, and unit cell length a and atomic radius R are related through
晶体学应用实例_第二章位向关系
(i) Derive the co-ordinate transformation matrix (α J θ) representing this orientation relationship, given that the basis vectors of θ and α define the orthorhombic and BCC unit cells of the cementite and ferrite, respectively. (ii) Published stereograms of this orientation relation have the (0 2 3)θ plane exactly parallel√ to the (1 3 3)α plane. Show that this can only be correct if the ratio b/c = 8 2/15. The information given concerns just parallelisms between vectors in the two lattices. In order to find (α J θ), it is necessary to ensure that the magnitudes of the parallel vectors are also equal, since the magnitude must remain invariant to a co–ordinate transformation. If the constants k , g and m are defined as |[1 0 0]θ | a = √ = 1.116120 |[0 1 1]α | aα 2
Cementite in Steels Cementite (Fe3 C, referred to as θ) is probably the most common precipitate to be found in steels; it has a complex orthorhombic crystal structure and can precipitate from supersaturated ferrite or austenite. When it grows from ferrite, it usually adopts the Bagaryatski9 orientation relationship (described in Example 4) and it is particularly interesting that precipitation can occur at temperatures below 400 K in times too short to allow any substantial diffusion of iron atoms10 , although long range diffusion of carbon atoms is clearly necessary and indeed possible. It has therefore been suggested that the cementite lattice may sometimes be generated by the deformation of the ferrite lattice, combined with the necessary diffusion of carbon into the appropriate sites10,11 . Shackleton and Kelly12 showed that the plane of precipitation of cementite from ferrite is {1 0 1}θ {1 1 2}α . This is consistent with the habit plane containing the direction of maximum coherency between the θ and α lattices 10 , i.e. < 0 1 0 >θ < 1 1 1 >α . Cementite formed during the tempering of martensite adopts many crystallographic variants of this habit plane in any given plate of martensite; in lower bainite it is usual to find just one such variant, with the habit plane inclined at some 60◦ to the plate axis. The problem is discussed in detail in ref. 13. Cementite which forms from austenite usually exhibits the Pitsch14 orientation relation with [0 0 1]θ [2 2 5]γ and [1 0 0]θ [5 5 4]γ and a mechanism which involves the intermediate formation of ferrite has been postulated10 to explain this orientation relationship. Example 4: The Bagaryatski Orientation Relationship Cementite (θ) has an orthorhombic crystal structure, with lattice parameters a = 4.5241, b = 5.0883 and c = 6.7416 ˚ A along the [1 0 0], [0 1 0] and [0 0 1] directions respectively. When cementite precipitates from ferrite (α, BCC structure, lattice parameter aα = 2.8662 ˚ A), the lattices are related by the Bagaryatski orientation relationship, given by: [1 0 0]θ [0 1 1]α , [0 1 0]θ [1 1 1]α , [0 0 1]θ [2 1 1]α (7a)
Castep模块快速入门教程
用第一性原理预测 AlAs 的晶格参数背景：最近在密度泛函理论方法(DFT)应用于大周期系统的研究方面的进展在解决材料设计 和加工上变得越来越重要。
该理论允许对实验数据进行解释，测定材料的潜在性质等等。
这 些工具可以被用来指导新材料的设计，允许研究者了解潜在的化学和物理过程。
本指南描绘了 CASTEP 是如何使用量子力学方法来测定材料的晶体结构，使用者将学会如 何构建晶体结构，设定一个 CASTEP 几何优化任务，然后分析计算结果。
本指南运行的几何优化任务需要耗费巨大的计算时间。
1. 构建 AlAs 晶体结构 构建晶体结构，需要了解空间群、晶格参数和晶体的内坐标等知识。
对 AlAs 来说，空间群 是 F-43m，空间群代号为 216。
基态有两个原子，Al 和 As 的分数坐标分别为(0, 0, 0)和(0.25, 0.25, 0.25)，晶格参数为 5.6622 Å.。
第一步是建立晶格。
在 Project Explorer 内，右击根目录选择 New | 3D Atomistic Document。
右击该文件，将该文 件重新命名为 AlAs.xsd。
从菜单栏里选择 Build | Crystals | Build Crystal。
Build Crystal 对话框显示出来。
点击 Enter group 输入 216，按下 TAB 按钮。
空间群信息更新为 F-43m 空间群。
选择 Lattice Parameters 标签栏，把值从 10.00 变为 5.662。
点击 Build 按钮。
一个空白的 3D 格子显示在 3D Atomistic 文件里。
现在可以添加原子。
选择菜单栏里的 Build | Add Atoms。
使用这个对话框，可以在确定的位置添加原子。
在 Add Atoms 对话框上，选择 Options 标签栏。
确认坐标系统设置为 Fractional。
选择 Atoms 标签栏。
铝的晶格常数-体弹模量及弹性常数分子模拟
Calculation of material lattice constantand bulk modulusSummary：Aluminum is one of the world's most used metals, the calculated aluminum lattice constant and bulk modulus can be used to improve the performance of the aluminum consequently make better use of aluminum. In virtue of molecular dynamics simulation software，we can solve the lattice constant . By the derivative of the lattice con s tant, the bulk modulus can be obtained. The elastic constants of a material display the elasticity and we can use the software material studio to simulate and get them. The simulation results match the experimental values.Key words:Aluminum, lattice constant, bulk modulus, elastic constant , simulation.Introduction:In materials science, in order to facilitate analysis about the way in which the crystal particles arearranged, the basic unit can be removed from the crystal lattice as a representative (usually the smallest parallel hexahedron) as a composition unit of dot matrix, called a cell (i.e. solid State Physics "original cell" concept); lattice constant (or so-called lattice constant) refers to the side length of the unit cell, in other words, the side length of each parallel hexahedral cells. Lattice constant is an important basic parameters of crystal structure. Figure A is the basic form of the lattice constant.Figure ALattice constant is a basic structural parameter，which has a direct relationship with the bondings between the atoms ，of the crystal substance. It reflects the changes in the internal composition of the crystal of the lattice constant, force state changes, etc.The bulk modulus (K or B) of a substance measures the substance's resistance to uniform compression. It is defined as the ratio of the infinitesimal pressure increase to the resulting relative decrease of the volume. Its base unit is the pascal. Figure B describes the effect of bulk modulus.Figure BThe bulk modulus can be formally defined by the equation:where is pressure, is volume, and denotes the derivative of pressure with respect to volume. Our research object is aluminum，whose atomic number is 13 and relative mass is 27.The reserves of aluminum ranks only second to ferrum compared with othermetallic elements. Aluminum and aluminum alloy are considered the most economic and applicable in many application fields as a consequence of their excellent properties. What’s more，increased usage of aluminum will result from designers' increased familiarity with the metal and solution to manufacturing problems that limit some applications.The crystal structure of aluminum is face-centered cubic. The experimental value of lattice constant and bulk modulus are0.0.40491nm and 79.2Gpa.Computing theory and methods：Our simulation is on the basis that aluminum is of face-centered cubic crystal structure. We can get the exact value of lattice constant in virtue of molecular dynamics simulation software. Then by the derivation of lattice constant for energy E，we obtain bulk modulus. To start with ，compile a script for the use of operation andsimulation in lammps. We set periodic boundary conditions in the script and create an analog box，whose x ,y ,z coordinate values are all confined to [0,3].Run the scriptin lammps, calculating the potential energy，kinetic energy as well as the nearest neighbor atoms for each atom. Finally put out the potential energy function of aluminum.Extract the datas under the linux system produced by lammps to continue the computation by means of matlab，from which we can get the lattice constant through several times of matching.Figure CFigure C——the curve shows the relationship between cohesive energy and lattice constant，which is what we get in the process of computing in matlab，points out the lattice constant corresponding with the least cohesive energy. The horizontal ordinate of the rock bottom stand for the lattice constant of aluminum which can be clearly located as 0.40500nm.Since we have obtained the lattice constant，we simulated the visualization of aluminu’s crystal structure. Figure D is what we get through the visualization.Figure DThe bulk modulus is defined as：As for cubic cell，the formula can be transformed into thefollowing pattern：The bulk modulus can be calculated with the formula above combined with the lattice constant. Finally，the bulk modulus is78.1Gpa.Besides，to enrich our research, we have calculated the elastic constants of aluminum.Because of the symmetry offace-centered cubic，aluminum only has three elastic constants. To reach the target ，we have to establish a cell of aluminum in the software material studio in the first place and then transform it into a primitive cell. Figure E and figure F are the cell and the primitive cell we have established during the simulation .Figure EFigure FIt comes to the CASTEP step after the geometry optimization. We managed to make E cut=350eV and K points=16*16*16 ，both of which are extremely important and also sensitive to the calculation of elastic constant，after several trials. Figure G is the primitive cell that has been through the geometry optimization.Figure GThe calculated results are as follows:C11=106.2GpaC12=60.5GpaC44=28.7GpaCorrespondingly ，the experimental range of the three elastic constants are listed below：C11=108~112GpaC12=61.3~66GpaC44=27.9~28.5GpaAs we can see，although a little outside of the value range of the experimental standards, our results are right within the error range. Conclusion：Our group has calculated the lattice constant and bulk modulus of aluminum，both of which coincide with the experimental value，bymeans of lammps and matlab. Moreover ，we have found out that bulk modulus has a close relationship with temperature. As lattice constant haven’t made an y change under small change of temperature while the energy of the material have changed，so we concluded that temperature change can influence bulk modulus as a consequence of the change of cohesive energy change resulting from temperature change.There are still problems in our research as you can see that the three elastic constants are a little out of the value range. But this group is the one closest to the experimental value. Our group have concluded that the errors result from the script which can affect the accuracy of the simulation.Besides，the most valuable thing we have learned is that we must seek the solutions and never give up in face of difficulties. References：[1]材料科学基础（胡赓祥、蔡珣、戎咏华上海交通大学出版社）[2]Ayton, Gary; Smondyrev, Alexander M; Bardenhagen, Scott G; McMurtry, Patrick; Voth, Gregory A. “Calculating the bulk modulus for a lipid bilayer with none quilibrium molecular dynamics simulation". Biophysical Society. 2002.[3]Cohen, Marvin (1985)."Calculation of bulk modulus of diamond and zinc-blende solids". Phys. Rev. B32: 7988–7991.[4]Watson, I G; Lee, P D; Dashwood, R J; Young, P. Simulation of the Mechanical Properties of an Aluminum MatrixComposite using X-ray Microtomography: Physical Metallurgical and Materials Science. Springer Science & Business Media. 2006.[6]Ashley, Steven. Aluminum vehicle breaks new ground. Engineering--Mechanical Engineering. Feb 1994.[7] Sanders, Robert E, Jr; Farnsworth, David M. Trends in Aluminum Materials Usage for Electronics. Metallurgy. Oct 2011.附文：lammps脚本units metalboundary p p patom_style atomicvariable i loop 20variable x equal 4.0+0.01*$ilattice fcc $xregion box block 0 3 0 3 0 3create_box 1 boxcreate_atoms 1 boxpair_style adppair_coeff * * AlCu.adp Almass 1 27neighbor 1 binneigh_modify every 1 delay 5 check yesvariable p equal pe/108variable r equal 108/($x*3)^3timestep 0.005thermo 10compute 3 all pe/atomcompute 4 all ke/atomcompute 5 all coord/atom 3dump 1 all custom 100 dump.atom id xs ys zs c_3 c_4 c_5dump_modify 1 format"%d %16.9g %16.9g %16.9g %16.9g %16.9g %g"min_style sdminimize 1.0e-12 1.0e-12 1000 1000print "@@@@ (lattice parameter,rho,energy per atom):$x $r $p"clearnext ijump in.al至于代码的含义，可参考其它资料或查询lammps官网manual。