一例含阴离子水簇的钴配合物的合成、结构及理论研究

金属配合物中的水簇研究为研究宏观意义上的水以及与蛋白质分子有关的水分子提供了有效途径。本文合成了一个含有阴离子水簇的带状超分子配合物[Co(2,2-bipy)₂(N₃)₂](N₃)_0.5Cl_0.5·2H₂O(1,2, 2-bipy=2, 2-联吡啶)。单晶结构解析表明,配合物属于三斜晶系,P-1空间群,晶胞参数为:a=0.822 54(7) nm,b=1.175 58(9) nm,c=1.237 06(10) nm,α=91.379 0(10)°,β=92.151 0(10)°,γ=108.119 0(10)°,V=1.135 27(16) nm³,由一个单核[Co(2,2-bipy)₂(N₃)₂]⁺配合物阳离子、两个非配位水分子、0.5个游离的叠氮离子和0.5个氯离子组成,叠氮离子和氯离子位置无序,占有率各为50%。两个客体水分子通过强烈的分子间氢键作用形成了环状水四聚体,且与无序的N^-₃和Cl^-通过氢键作用形成了一个[(H₂O)₄(N₃)Cl]^2- 阴离子水簇。此外,本文基于密度泛函理论(DFT)对配合物[Co(2,2-bipy)₂(N₃)₂]⁺阳离子进行了量子化学计算,分析了其单点能和原子电荷,并计算了中心金属离子的氧化态,计算结果与实验相吻合。     

2,2-双(4-氯-2-氟苄基)丙二酸二乙酯的晶体结构和密度泛函理论研究

标题化合物是一个重要的精细化工中间体,可用于制备嘧啶类、吡唑类等产品.本文利用红外光谱(IR)、质谱(MS)、核磁共振氢谱(1 H NMR)、核磁共振碳谱(13 C NMR)和X-射线单晶衍射对此化合物进行了表征,并在B3LYP/6-311G(d,p)模式下使用密度泛函理论(DFT)计算了此化合物的最稳定晶体结构以及最...     

Applications of Titanium Dioxide Nanostructure in Stomatology

Breakthroughs in the field of nanotechnology, especially in nanochemistry and nanofabrication technologies, have been attracting much attention, and various nanomaterials have recently been developed for biomedical applications. Among these nanomaterials, nanoscale titanium dioxide (nano-TiO₂) has been widely valued in stomatology due to the fact of its excellent biocompatibility, antibacterial activity, and photocatalytic activity as well as its potential use for applications such as dental implant surface modification, tissue engineering and regenerative medicine, drug delivery carrier, dental material additives, and oral tumor diagnosis and treatment. However, the biosafety of nano-TiO₂ is controversial and has become a key constraint in the development of nano-TiO₂ applications in stomatology. Therefore, in this review, we summarize recent research regarding the applications of nano-TiO₂ in stomatology, with an emphasis on its performance characteristics in different fields, and evaluations of the biological security of nano-TiO₂ applications. In addition, we discuss the challenges, prospects, and future research directions regarding applications of nano-TiO₂ in stomatology that are significant and worthy of further exploration.     

Nano-Structured Ridged Micro-Filaments (≥100 µm Diameter) Produced Using a Single Step Strategy for Improved Bone Cell Adhesion and Proliferation in Textile Scaffolds

Textile scaffolds that are either 2D or 3D with tunable shapes and pore sizes can be made through textile processing (weaving, knitting, braiding, nonwovens) using microfilaments. However, these filaments lack nano-topographical features to improve bone cell adhesion and proliferation. Moreover, the diameter of such filaments should be higher than that used for classical textiles (10–30 µm) to enable adhesion and the efficient spreading of the osteoblast cell (>30 µm diameter). We report, for the first time, the fabrication of biodegradable nanostructured cylindrical PLLA (poly-L-Lactic acid) microfilaments of diameters 100 µm and 230 µm, using a single step melt-spinning process for straightforward integration of nano-scale ridge-like structures oriented in the fiber length direction. Appropriate drawing speed and temperature used during the filament spinning allowed for the creation of instabilities giving rise to nanofibrillar ridges, as observed by AFM (Atomic Force Microscopy). These micro-filaments were hydrophobic, and had reduced crystallinity and mechanical strength, but could still be processed into 2D/3D textile scaffolds of various shapes. Biological tests carried out on the woven scaffolds made from these nano-structured micro filaments showed excellent human bone cell MG 63 adhesion and proliferation, better than on smooth 30 µm- diameter fibers. Elongated filopodia of the osteoblast, intimately anchored to the nano-structured filaments, was observed. The filaments also induced in vitro osteogenic expression, as shown by the expression of osteocalcin and bone sialoprotein after 21 days of culture. This work deals with the fabrication of a new generation of nano-structured micro-filament for use as scaffolds of different shapes suited for bone cell engineering.     

Surface Modification Strategy for Enhanced NO2 Capture in Metal–Organic Frameworks

The interaction strength of nitrogen dioxide (NO₂) with a set of 43 functionalized benzene molecules was investigated by performing density functional theory (DFT) calculations. The functional groups under study were strategically selected as potential modifications of the organic linker of existing metal–organic frameworks (MOFs) in order to enhance their uptake of NO₂ molecules. Among the functional groups considered, the highest interaction energy with NO₂ (5.4 kcal/mol) was found for phenyl hydrogen sulfate (-OSO₃H) at the RI-DSD-BLYP/def2-TZVPP level of theory—an interaction almost three times larger than the corresponding binding energy for non-functionalized benzene (2.0 kcal/mol). The groups with the strongest NO₂ interactions (-OSO₃H, -PO₃H₂, -OPO₃H₂) were selected for functionalizing the linker of IRMOF-8 and investigating the trend in their NO₂ uptake capacities with grand canonical Monte Carlo (GCMC) simulations at ambient temperature for a wide pressure range. The predicted isotherms show a profound enhancement of the NO₂ uptake with the introduction of the strongly-binding functional groups in the framework, rendering them promising modification candidates for improving the NO₂ uptake performance not only in MOFs but also in various other porous materials.     

LBO晶体超光滑表面抛光机理

胶体SiO2抛光LBO晶体获得无损伤的超光滑表面,结合前人对抛光机理的认识,探讨了超光滑表面抛光的材料去除机理,分析了化学机械抛光中的原子级材料去除机理.在此基础上,对胶体SiO2抛光LBO晶体表面材料去除机理和超光滑表面的形成进行了详细的描述,研究抛光液的pH值与材料去除率和表面粗糙度的关系.LBO晶体超光滑表面抛光的材料去除机理是抛光液与晶体表面的活泼原子层发生化学反应形成过渡的软质层,软质层在磨料和抛光盘的作用下很容易被无损伤的去除.酸性条件下,随抛光液pH值的减小抛光材料的去除率增大;抛光液pH值为4时,获得最好的表面粗糙度.     

半导体单晶生长过程中的位错研究

阐述了现有的半导体单晶位错模型,即临界切应力模型和粘塑性模型的基本理论及应用状况.分析了熔体法单晶生长过程中影响位错产生、增殖的各种因素,以及抑制位错增殖的措施.与熔体不润湿、与晶体热膨胀系数相近的坩埚材料,低位错密度的籽晶可有效地抑制生长晶体的位错密度;固液界面的形状及晶体内的温度梯度是降低位错密度的关键控制因素,而两因素又受到炉膛温度梯度、长晶速率、气体和熔体对流等晶体生长工艺参数的影响.最后,对熔体单晶生长过程的位错研究进行了展望.     

陶瓷材料疏水性能的研究进展

本文简述了疏水性表面的基本原理,分别从低表面能物质修饰和表面微细粗糙结构的构建两个方面,对疏水性陶瓷材料的制备技术和最新的成果进行了总结,介绍了其潜在的应用并对未来的研究方向作了展望.     

6H-SiC衬底片的表面处理

相比于蓝宝石,6H-SiC是制作GaN高功率器件更有前途的衬底.本文研究了表面处理如研磨、化学机械抛光对6H-SiC衬底表面特性的影响.用显微镜、原子力显微镜、拉曼光谱、卢瑟福背散射谱表征了衬底表面.结果表明经过两步化学机械抛光后提高了表面质量.经第二步化学机械抛光后的衬底具有优异的表面形貌、高透射率和极小的损伤层,其表面粗糙度RMS是0.12nm.在该衬底上用MOCVD方法长出了高质量的GaN外延膜.     

不同晶形纳米碳酸钙的制备及其表面改性研究进展

本文综述了不同晶形纳米碳酸钙的制备方法、纳米碳酸钙表面改性技术的研究现状以及表面改性方法,分析了目前纳米碳酸钙制备及表面改性技术存在的问题,并对其发展前景作了展望.