铁卟啉化合物与氧气分子形成的体系的密度泛函理论研究(英文)

采用密度泛函理论B3LYP方法在6-31G(d)基组水平下对氯化铁(+3)卟啉与氧气分子形成的体系进行了研究,得到了几何构型,电子性质及分子轨道结构等相关数据.对两个体系不同自旋状态下的几何构型参数和电子性质对比发现:受体系立体构型对称性的影响,在两个体系中凡是与卟啉环上N原子相关的几何参数及电子性质均呈现出相同规律性.又采用密度泛函理论UB3LYP/6-311G*//UB3LYP/6-31G*方法对这两个体系不同自旋状态下的能量进行了计算,分析表明自旋多重度越高体系越稳定.然后分别分析了两个体系在最稳定自旋状态下的分子轨道占据情况及中心Fe原子最外层3d轨道的电子分布情况,结果表明Fe原子的3d二和3dxz/3dyz与氧气分子的单占据反键轨道HOMO π*2px/π*2py之间存在相互作用,这种相互作用引起铁卟啉环与O2分子间的电子转移并使O2活化.然而,根据分析在通常状态下铁卟啉对O2分子的活化作用是微弱的.     

基于图像检测的发动机缸体探伤系统设计及应用

为了实现某型号航空发动机缸体的自动化检测,设计了一套全自动荧光磁粉探伤系统。介绍了系统的结构和实现方式、重点介绍了图像采集和图像处理部分,系统采用Laplacian算子对原始图像进行锐化处理,然后采用Prewitt算子进行边缘提取,最后采用面积和周长两个物理量作为判断产品合格与否的特征值;实际测量显示,系统的测量精度可达0.01 mm,满足发动机缸体检测的要求。     

基于FPGA的宽带数据采集时钟相位校正方法

为了解决宽带数据采集中由于传输线延时不一致造成的数据误采集的问题,首先从数据传输线电平转换机理入手分析了这一问题的原因所在,在此基础上,给出了估算采集时钟相位失真程度的一种简便测试方法,并分析了基于FPGA实现的两种时钟相位校正方法,即DPLL法和Logic Cell法;最后,利用FPGA集成开发环境QuartusⅡ对这两种相位校正方法的性能进行了仿真和比较,结果表明,这两种方法都具有精确的可控性。     

一个基于Web日志的用户访问数据分析系统

通过结合网站设计初期的网站结构和典型用例的预先定义,构建一个基于Web日志数据的用户访问数据分析系统。该系统（AS-UAB,Analysis System of User Access Behaviors）通过对网站结构和典型用例的预先植入,利用该领域最新的研究方法和结论,为网站相关人员提供可视化的用户访问信息统计及趋势预测,网站结构设计及交互设计上存在的问题及改进建议等通用功能和个性化定制功能。     

PCI接口高速数据采集与处理卡的设计

利用可编程逻辑器件搭建了一个可编程的数据采集平台.     

基于子空间集成学习的3维人体运动识别

如何对3维运动数据进行自动识别,是提高数据利用效率和进行计算机动画创作的前提。为了有效地识别运动数据,需要把运动数据投影到非线性流型低维子空间中,先识别出运动的内在结构,然后对运动的各个关节点分别进行学习,最后基于集成学习的方法产生强的隐马尔可夫学习器,以便能够对一些常见的运动类型进行自动识别。实验结果表明,这种基于子空间集成的人体运动识别方法较传统方法的检索精度、检索速度均有较大提高。     

An Artificial Motion and Tactile Receptor Constructed by Hyperelastic Double Physically Cross-Linked Silk Fibroin Ionoelastomer

Ionotronic artificial motion and tactile receptor (i-AMTR) is essential to realize an interactive human-machine interface. However, an i-AMTR that effectively mimics the composition, structure, mechanics, and multi-functionality of human skin, called humanoid i-AMTR, is yet to be developed. To bridge this technological gap, this study proposes a strategy that combines molecular structure design and function integration to construct a humanoid i-AMTR. Herein, a silk fibroin ionoelastomer (SFIE) with double cross-linked molecular structure is designed to mimic the composition and structure of human skin, thereby resolving the conflict of stretchability, softness, and resilience, suffered by many previously reported ionotronics. Functionally, electromechanical sensing and triboelectricity-based tactile perception are integrated into SFIE, to enable simultaneous perception of both motion and tactile inputs. By further leveraging the machine learning and Internet of Things (IoT) techniques, the proposed SFIE-based humanoid i-AMTR precisely senses the movement of human body and accurately sortball objects made of different materials. Notably, the success rate for 610 sorting tests reaches as high as 92.3%. These promising results essentially demonstrate a massive potential of humanoid i-AMTR in the fields of sorting robots, rehabilitation medicine, and augmented reality.     

Balancing MXene Surface Termination and Interlayer Spacing Enables Superior Microwave Absorption

Surface chemistry and interlayer engineering determines the electrical properties of 2D MXene. However, it remains challenging to regulate the surface and interfacial chemistry of MXene simultaneously. Herein, simultaneous modulation of Ti₃C₂T_x MXene surface termination and layer spacing by alkali treatment are achieved. The electrical and electromagnetic properties of Ti₃C₂T_x are investigated in detail with respect to KOH and ammonia concentration dependence. A high concentration of KOH caused the Ti₃C₂T_x layer spacing to expand to 13.7 Å and the surface O/F ratio to increase to 33.84. Because of its weaker ionization effect, ammonia provides finer tuning compared to the drastic intercalation of KOH with a thorough sweeping of the F-containing groups. Ti₃C₂T_x is enriched with conductive -OH termination after ammonia treatment, which achieves an effective balance with the increased interlayer resistance. Therefore, NH₃H₂O-Ti₃C₂T_x achieves broad-band impedance matching and exhibits an efficient microwave loss of −49.1 dB at a low thickness of 1.7 mm, with an effective frequency bandwidth of 3.9 GHz. The results herein optimize the electrical properties of Ti₃C₂T_x using surface and interfacial chemistry to achieve broad microwave absorption, providing a framework for enhancing the electromagnetic wave loss of intrinsic MXene.     

Boosting Piezo-Catalytic Activity of KNN-Based Materials with Phase Boundary and Defect Engineering

Although the piezo-catalysis is promising for the environmental remediation and biomedicine, the piezo-catalytic properties of various piezoelectric materials are limited by low carrier concentrations and mobility, and rapid electron-hole pair recombination, and reported regulating strategies are quite complex and difficult. Herein, a new and simple strategy, integrating phase boundary engineering and defect engineering, to boost the piezo-catalytic activity of potassium sodium niobate ((K, Na)NbO₃, KNN) based materials is innovatively proposed. Tur strategy is validated by exampling 0.96(K_0.48Na_0.52)Nb_0.955Sb_0.045O₃-0.04(Bi_xNa_4-3x)_0.5ZrO₃-0.3%Fe₂O₃ material having phase boundary engineering and conducted the defect engineering via the high-energy sand-grinding. A high reaction rate constant k of 92.49 × 10⁻³ min⁻¹ in the sand-grinding sample is obtained, which is 2.40 times than that of non-sand-grinding one and superior to those of other representative lead-free perovskite piezoelectric materials. Meanwhile, the sand-grinding sample has remarkable bactericidal properties against Escherichia coli and Staphylococcus aureus. Superior piezo-catalytic activities originate from the enhanced electron-hole pair separation and the increased carrier concentration. This study provides a novel method for improving the piezo-catalytic activities of lead-free piezoelectric materials and holds great promise for harnessing natural energy and disease treatment.