A novel natural surface-enhanced fluorescence system based on reed leaf as substrate for crystal violet trace detection

The preparation of surface-enhanced fluorescence (SEF) substrates is often influenced by experimental strategies and factors such as the morphology and size of the nanostructures. In this study, using the natural reed leaves (RLs) without any special pretreatment as the substrate, metal silver is modified by magnetron sputtering technology to prepare a stable and efficient SEF system. The abundant “hedgehog-like”protrusions on the RL substrate surface can generate high-density “hot spots”, thus enhancement factor (EF) is enhanced up to 3345 times. The stability and reproducibility are verified in many measurements. The contribution of the intervention of silver nanostructure to the radiation attenuation process of fluorescent molecules is analyzed with the aid of Jablonski diagrams. Three-dimensional (3D) finite difference time domain (FDTD) simulates the spatial electric field and “hot spots”distribution of the substrate. The “hedgehog-like”protrusion structure generates multiple “hot spots”, which produce an excellent local surface plasmon resonance (LSPR) effect and provide higher fluorescence signal. Finally, RL/Ag-35 substrate is used to detect crystal violet (CV), and the detection limit is as low as 10^-13 M. This “hedgehog-like”SEF substrate provides a new strategy for the trace detection of CV, which has a good practical application value.     

12 bit 30 MSPS逐次比较型ADC的测试

针对物理实验读出的需求设计了一款低功耗12 bit 30 MSPS逐次比较型模数变换器（Analog-to-Digital Converter,ADC）芯片,为评估其性能指标参数,需进行系统的测试。在本研究工作中构建了测试系统,然后按照IEEE标准进行了系统的测试和分析。测试结果表明,输入信号在基带范围内ADC有效位（Effective Number Of Bit,ENOB）约为9 bit,达到了本版本芯片的设计指标。同时,综合分析静态性能与动态性能测试结果,可以通过优化逐次比较型ADC中电容阵列电容失配参数,进一步提升ADC的非线性指标,为下一版芯片的改进设计提供了参考依据。Aiming at the requirement of readout electronics in physics experiments, a 12 bit 30 MSPS successiveapproximation-register (SAR) analog-to-digital converter (ADC) with low power consumption has been designed. To evaluate the performance of this ASIC, we conducted a series of tests. We set up a test system, and we tested the ADC according to IEEE std 1241-2010. The test results indicate that the effective number of bit (ENOB) of the ADC is around 9 bits when the input signal is in the first Nyquist zone, which has met the design requirements. According to the results of dynamic and static tests of this ADC, we found that the non-linearity performance of this ASIC can be further enhanced by improving the mismatching among the capacitor array, and this provides important information for the design of the second version of this ADC.     

华法林与人血清蛋白结合的动力学过程和光谱性能研究

华法林作为口服维生素K拮抗剂几十年来广泛应用于治疗血栓类疾病。因此针对华法林的物理化学性质的研究成为了人们的重点。通过含时密度泛函理论(TD-DFT),模拟了华法林分子在水溶液状态下与人血清蛋白结合过程中几种状态的紫外-可见吸收光谱(UV-Vis)与荧光光谱,研究不同状态在激发过程中的跃迁方式和电荷转移过程,以及光谱的差异,探究整个动力学过程的激发态变化机理。结果表明,华法林在水溶液中紫外-可见吸收光谱表现出双吸收现象,双吸收现象主要由不同的激发态跃迁导致。未去质子化前,主要吸收峰波长为291 nm,去质子化后,吸收强度降低,波长红移,当华法林与血清蛋白结合后发生电荷转移导致吸收增益,波长307 nm吸收峰强度最高。通过计算第一激发态(S₁)的结构和激发能模拟华法林不同状态的荧光光谱,最初状态下荧光峰为360 nm,去质子化后,荧光强度降低,波长红移,结合后结构变化导致荧光增益。根据华法林的荧光光谱变化情况,说明其在整个动力学过程中存在不同的荧光发射过程。通过分子前线轨道分析和电子-空穴分析研究整个动力学过程的电荷转移情况,表明华法林单体的荧光发射过程为局域激发,...     

基于优化多核极限学习机的车轮多边形磨耗识别

多边形车轮是铁路机车车辆中普遍存在的一种磨损现象, 随着列车运营里程的增加, 车轮磨耗程度显著提升, 严重影响着列车乘坐舒适性和运营安全性, 借助于列车运营监测大数据开展多边形车轮动态检测方法研究具有重要意义. 本研究基于列车轴箱垂向加速度建立了多边形车轮定量识别模型, 首先通过阶次分析识别出轴箱加速度中包含的多边形车轮主要阶次, 同时获取各阶次对应的加速度幅值信息, 在此基础上引入加速度信号熵特征共同构建多边形车轮磨耗幅值识别特征矩阵, 然后建立遗传变异粒子群优化多核极限学习机 (GMPSO-MKELM) 识别模型, 通过特征矩阵与磨耗幅值的映射关系, 进一步实现了车轮多边形磨耗幅值识别. 通过仿真与现场实测数据研究结果表明, 所提出的识别模型能有效地从轴箱加速度中提取多边形车轮主要阶次, 磨耗幅值的识别精度均优于对比模型且具有较高的检测效率, 可实现均方根误差为0.0010 (仿真结果) 与0.0134 (试验结果) 的精确识别, 本文提出的多边形车轮磨耗识别模型可为列车车轮检测与智能维护提供理论基础.      

Excited state intramolecular proton transfer mechanism of o-hydroxynaphthyl phenanthroimidazole

By utilizing the density functional theory(DFT) and the time-dependent density functional theory(TDDFT), the excited state intramolecular proton transfer(ESIPT) mechanism of o-hydroxynaphthyl phenanthroimidazole(HNPI) is studied in detail. Upon photo is excited, the intramolecular hydrogen bond is obviously enhanced in the S_1 state, which thus promotes the ESIPT process. Hydrogen bond is shown to be strengthened via comparing the molecular structures and the infrared vibration spectra of the S_0 and S_1 states. Through analyzing the frontier molecular orbitals, we can conclude that the excitation is a type of the intramolecular charge transfer excitation, which also indicates the trend of proton transfer in S_1 state. The vertical excitation based on TDDFT calculation can effectively repeat the absorption and fluorescence spectra of the experiment. However, the fluorescence spectrum of normal structure, which is similar to the spectrum of isomer structure is not detected in the experiment. It can be concluded that the fluorescence measured in the experiment is attributed to both structures. In addition, by analyzing the potential energy curves(PECs) calculated by the B3 LYP functional method, it can be derived that since the molecule to cross the potential barrier in the S_1 state is smaller than in the S_0 state and the reverse proton transfer process in the S_1 state is more difficult than in the S_0 state, the ESIPT occurs in the S_1 state.     

Energy and rotation-dependent stereodynamics of H(~2S) + NH(a~1?) → H_2(X~1Σ_g~+) + N(~2D) reaction

Quasi-classical trajectory calculations are performed to study the stereodynamics of the H(~2S) + NH(a~1?) →H_2(X~1Σ_g~+) + N(~2D) reaction based on the first excited state NH_2(1~2A') potential energy surface reported by Li et al.[Li Y Q and Varandas A J C 2010 J. Phys. Chem. A 114 9644] for the first time. We observe the changes of differential cross-sections at different collision energies and different initial reagent rotational excitations. The influence of collision energy on the k–k' distribution can be attributed to a purely impulsive effect. Initial reagent rotational excitation transforms the reaction mechanism from insertion to abstraction. The effect of initial reagent rotational excitations on k–k' distribution can be explained by the rotational excitation enlarging the rotational rate of reagent NH in the entrance channel to reduce the probability of collision between incidence H atom and H atom of target molecular. We also investigate the changes of vector correlations and find that the rotational angular momentum vector j' of the product H_2 is not only aligned, but also oriented along the y axis. The alignment parameter, the disposal of total angular momentum and the reaction mechanism are all analyzed carefully to explain the polarization behavior of the product rotational angular moment.