基于分子间相互作用的纳米尺度分子传递

纳米尺度下的分子传递是以纳米先进材料为导向的材料化学工程学科所面临的关键科学问题之一.借鉴分子热力学的建模研究思路研究分子传递,从分子之间相互作用出发,结合分子模拟技术,有望最终建立理论模型,实现分子传递的定量预测.本文通过几个研究实例初步探索了如何从分子间相互作用出发开展纳米尺度下分子传递的研究,利用分子模拟手段解析纳米尺度下特殊的微结构,并以此为基础进而实现对分子传递行为的调控和预测,指导具有丰富纳米结构的膜材料以及催化材料的设计和应用.     

离子液体的分子模拟与量化计算

分子模拟方法是研究离子液体结构与性质关系非常有效的方法,可以从分子间相互作用出发研究离子液体的微观结构、热力学和动力学性质;量子化学计算则在分子、电子水平上对离子液体的结构、性能及催化机理进行理论研究。本文综述了分子模拟方法应用于离子液体体系的研究进展,重点介绍了利用分子动力学模拟和量子化学计算方法对不同离子液体进行研究,获得离子液体的结构性质、光谱性质(红外光谱、拉曼光谱)及离子液体催化反应机理等,为探讨离子液体结构-性质的关系、离子对的作用方式、催化反应活性中心、反应途径、反应活化能、振动模式和频率以及设计功能性离子液体提供理论导向。     

分子存储材料的设计和思路探讨

从低年级本科生的视角对新型分子存储材料的设计提出设想,尝试以超分子光切换器件为核心构造存储功能分子,结合超分子光化学、超分子光转化和能量转移器件以及超分子电活性材料等方面的知识研究了信息在分子尺度上的传递、记录和表达。并对该方案的可行性、理论模型及其读写过程以何种方式完成进行了分析与探讨。     

分子基材料聚集态结构的场发射性质研究

场发射在扫描电子显微镜、平面显示器、压力传感器、加速度传感器以及电子束可寻址记忆器件等许多领域中得到了广泛的应用,分子基材料由于其结构和能带可设计,性质可调和柔性易加工等显著特点,被认为是新一代的场发射材料。本文综述了近年来分子基材料聚集态结构的场发射性质研究的新进展,特别是分子基材料的结构和聚集态形貌和尺寸对场发射性质的影响以及通过对分子基材料的杂化优化其场发射的性质,展望了分子基材料聚集态结构场发射的应用前景和发展趋势。     

导电高聚物的分子设计问题

本文综述了导电高聚物分子设计的一些实验事实和必需考虑的因素。文章涉及的内容有分子性质与固体性质,共轭长度和链的取向与高电导的关系,对离子和离子交换,材料设计——溶解性、加工性和分子复合材料。     

发光ZnSalen配合物在分子荧光成像中的应用进展

荧光分子探针的设计、合成以及应用是分子荧光成像领域重要的化学问题.本文从Znsalen配合物的基本性质出发,概述了Znsalen配合物结构与功能的关系,特别是其发光性质与分子结构及分子聚集状态的相关性及应用.针对Znsalen配合物的发光性质,展示了其应用于分子荧光成像和活细胞中分子事件监测的研究进展.这些最新研究表明,Znsalen配合物探针的细胞毒性低(利于活细胞成像)、发光效率高(适用于单、双光子成像)、发光可调(通过配体的修饰和分子聚集状态的调节),有望作为一类重要的发光金属荧光探针实现在分子荧光成像中的应用.     

单分子结的构筑及分子电导性质的测试

分子电子学已成为21世纪研究的热点. 通过将具有特定功能的分子连接在纳米尺度金属电极之间从而构筑包括分子导线、开关、整流器在内的各种分子尺度电子器件, 这引起了科学家们广泛的研究兴趣. 在分子电子学研究中, 构筑金属/分子/金属(MMM)分子结是研究分子器件中电子传输性质的关键. 尽管已经取得了很大的进展, 目前在纳米尺度下构筑稳定可靠的MMM分子结并测试单个分子的电学性质仍然面临很多挑战. 本文着重对单分子电学性质的测试技术和相关理论研究的最新进展以及存在的挑战做了概述.     

单分子电子器件电极-分子界面设计和调控

电极-分子接触界面在单分子器件中扮演着至关重要的作用.通过对电极、分子的锚定基团以及电极与分子间作用方式进行设计和调控,可以有效控制电极-分子界面结构和性质,从而影响单分子器件的性能和功能.本文从单分子器件研究的常用技术手段出发,综述单分子器件中常见的电极-分子接触界面类型及构建方式,并进一步阐述机械力、电化学及电场等...     

功能分子体系的设计与构建

功能分子在外界刺激(酸、碱、光等)的诱导下能发生分子构型、构象变化,并引起相应的物理化学性质变化,或能实现特定的功能,例如具有方向性的电子、能量转移,对分子/离子的识别能力的调控,以及光/电开关功能.功能分子的设计是分子材料科学研究的基础.作者将就我们在分子机器,化学传感器等功能分子的设计合成与性质研究领域取得的进展作一总结,并对未来的发展进行了描述.     

ALS抑制剂合理分子设计的研究进展

以乙酰乳酸合成酶为靶标合理设计开发新型超高效除草剂是当前除草剂化学研究中的重要领域。结合本课题组的研究工作,从ALS抑制剂的结构特征、分子力学与量子化学研究、定量构效关系(QSAR)与三维定量构效关系(3D-QSAR)研究、非线性QSAR研究以及新型除草剂的分子设计等几个方面对该领域的研究现状进行了总结报道,并对该领域的发展前景及存在的问题进行了展望。     

Enabling Control over Mechanical Conformity and Luminescence in Molecular Crystals: Interaction Engineering in Action

Molecular crystals of π-conjugated molecules are of great interest as the highly ordered dense packing offers superior charge and exciton transport compared with its amorphous counterparts. However, integration into optoelectronic devices remains a major challenge owing to its inherently brittle nature. Herein, control over the mechanical conformity in single crystals of pyridine-appended thiazolothiazole derivatives is reported by modulating the molecular packing through interaction engineering. Two polymorphs were prepared by achieving control over the thermodynamic/kinetic factors of crystallization; one of the polymorphs exhibits elastic bending whereas the other is brittle. The control over the bending ability was achieved by forming co-crystals with hydrogen/halogen bond donors. A seamless extended crisscross pattern with respect to the bend plane through a ditopic hydrogen-bonding motif showed the highest compliance towards mechanical bending, whereas the co-crystals with a layered crisscross arrangement with segregated layers of co-formers exhibit slightly lower bending conformity. These results update the rationale behind the plastic/elastic bending in molecular crystals. The co-crystals of ditopic halogen bond co-assemblies are particularly appealing for waveguiding applications as the co-crystals blend high mechanical flexibility and luminescence properties. The hydrogen bonded co-crystals are non-emissive in nature owing to excited state proton transfer dynamics. The rationale behind the fluorescence properties of these materials was also established from DFT calculations in a quantum mechanics/molecular mechanics (QM/MM) framework.     

Molecular Engineering of Star-Shaped Indoline Hole Transport Materials: The Influence of Planarity on the Hole Extraction and Transport Processes

As the key properties of perovskite solar cells (PSCs), the hole extraction and transport capabilities of the hole transport material (HTM) affect the photovoltaic performance of PSCs to a considerable extent, while both capabilities can be adjusted by molecular planarity. Therefore, in this work, the molecular planarity of the HTM is systematically optimized to regulate the hole extraction and transport capabilities. Along with the improvement in planarity, the HTM′s HOMO level is increased, leading to the enhancement of hole extraction capability. Meanwhile, the hole transport capability can also be improved due to the intensification of molecular stacking during the film formation. As a result, the planar HTM achieves a relatively high efficiency of 18.48 %, which is higher than that of spiro-OMeTAD. Accordingly, the molecular planarity presents an important impact on the photovoltaic performance of PSCs, providing us with a promising strategy for further optimization of efficient HTMs.     

基于化学的新工科专业——“智慧分子工程”专业建设思路及建议

According to the construction concept of the "emerging engineering education", ideas and the connotations for constructing "intelligent molecular engineering" are introduced. The necessities of setting up of "intelligent molecular engineering" are discussed and the cultivation demand of professional talents is analyzed. The construction draft of "intelligent molecular engineering" is also expounded, including the cultivation targets and requirements of graduation, the teaching content of curriculum system, teaching staff and teaching conditions. All the statements are significant for guiding the design and construction of "intelligent molecular engineering".     

分子工程学

分子工程学以体系的功能为导向,在分子水平上进行结构设计与施工,探索功能、结构与合成三者之间的关系原理,发展合成、制备与组装方法学,研究结构基元本征性质和构效关系。本文讨论了建设分子工程学这一新学科的重要性,介绍了自发单层分散原理与CO吸附剂、纳米结构光电功能体系、金属纳米簇基催化剂、表面分子多孔网络的精确可控组装以及功...     

Molecular and Crystal Magnetic Engineering of Polymetallic Coupling System: From Magnetic Molecules to Molecular Magnets

One of the main challenges in the field of molecular materials is the design of molecular ferromagnets. General design strategy includes two steps, that is molecular magnetic engineering and crystal magnetic engineering. The first step is the synthesis of ferromagnetically coupled polymetallic systems. The second step is the assembly of polymetallic systems with muti‐dimensional structure and exhibiting a ferromagnetic transition. This paper summarized the strategies of molecular design and crystal engineering allowed to obtain such systems and our efforts in the fields of molecular magnetism and molecular‐based magnets.     

可降解聚氨酯型组织工程多孔支架材料的制备

本文在可降解型聚氨酯分子设计,聚氨酯型组织工程支架制备方法,可降解聚氨酯多孔支架的生物学性能及可降解聚氨酯多孔支架在组织工程中的应用等几个方面对可降解聚氨酯型组织工程支架的最新研究进展作了综述。重点讨论了静电纺丝、冷冻干燥、相分离等几种聚氨酯多孔支架制备方法以及聚氨酯型组织工程支架的生物降解性质、生长因子嵌入、生物力学性能、生物相容性等生物学性能。目前的研究表明通过聚氨酯分子设计与各种支架制备方法结合可制得满足各种生物学性能的支架材料且这类材料已被证实在血管、软骨、硬质骨等各类组织工程中有重要的应用价值。但如何进一步提高聚氨酯支架材料的力学强度以使其能更好地与硬组织的力学性能相匹配以及如何降低或消除聚氨酯对人体的毒性仍是需要进一步研究的问题。     

聚合物多层膜的表面分子工程

概述了作者及其研究群体发展的基于氢键、配位键和共价键的聚合物交替沉积组装方法.在此基础上,重点讨论将溶液中的超分子组装与界面交替沉积相结合的非常规界面交替沉积组装方法.通过结构构筑与功能组装的结合,实现了不同表面物理化学性质的可控调节,包括仿生矿化、超疏水涂层、可控组装与释放、表面分子印迹等.这些研究结果对发展基于聚合物多层膜的表面分子工程具有重要意义.     

1,2‐Dihydrophosphete: A Platform for the Molecular Engineering of Electroluminescent Phosphorus Materials for Light‐Emitting Devices

The discovery and molecular engineering of novel electroluminescent materials is still a challenge in optoelectronics. In this work, the development of new π‐conjugated oligomers incorporating a dihydrophosphete skeleton is reported. Variation of the substitution pattern of 1,2‐dihydrophosphete derivatives and chemical modification of their P atoms afford thermally stable derivatives, which are suitable emitters to construct organic light‐emitting diodes (OLEDs). The optical and electrochemical properties of these new P‐based oligomers have been investigated in detail and are supported by DFT calculations. The OLED devices exhibit good performance and current‐independent CIE coordinates.     

晶体工程及其在化学中的应用

晶体工程是实现分子到材料的一条重要途径 ,化学家致力于晶体工程是为了更好了解分子间的相互作用以便设计新颖的固体材料及固体反应     

Molecular Engineering of Metal Alkoxides for Solution Phase Synthesis of High-Tech Metal Oxide Nanomaterials

The ‘bottom-up’ synthesis of inorganic nanomaterials with precision at the atomic/molecular level offers many opportunities for the design and improvement of the nanomaterials for various applications. Molecular engineering during soft chemical processing for the synthesis of functional nanomaterials enables the desired chemical and physical properties of the precursors, such as solubility or volatility, clean decomposition, control of stoichiometry for multimetallic species to name a few, and leads to easy control of uniform particle size distribution, stoichiometry…. This Minireview illustrates some important aspects of the molecular engineering in light of some recent developments from the molecular synthesis of nanomaterials involving non-silicon metal alkoxide systems for high-tech applications.