F−(H2O)+CH3I配体交换反应动力学

本文介绍F^?(H₂O)+CH₃I→[FCH₃I]^?+H₂O在交叉分子束碰撞能量0.3∽2.6 eV的配体交换动力学成像结果. 产物的动能受到弱键结合配合物的稳定性的影响,大量水分子的内部激发不利于中间物有效的能量重新分配,随着碰撞增加,低动能受到抑制. 在0.3 eV时,内部亲核取代非常重要,为形成I^?和I^?(H₂O)的竞争性亲核取代途径提供了依据.     

State-of-the-art advances in vacancy defect engineering of graphitic carbon nitride for solar water splitting

Developing low-cost, efficient, and stable photocatalysts is one of the most promising methods for large-scale solar water splitting. As a metal-free semiconductor material with suitable band gap, graphitic carbon nitride(g-C₃N₄) has attracted attention in the field of photocatalysis, which is mainly attributed to its fascinating physicochemical and photoelectronic properties. However, several inherent limitations and shortcomings—involving high recombination rate of photoc...     

J;J162_22;J145_15;吴学

诙胃呖?且竞争激烈程度远大于高考。0百姓People28-30G643H1314H;H131_4李琳;26-28国产手机在路口蔡恩泽;目前,国内手机需求已经过了高峰期,进入了平稳的发展期,手机的市场需求增速进一步放缓。国产手机正走在十字路口。0百姓People31-34F426.63J150;I135;367;1;H;I;J;J150_367;I135_1;蔡恩泽;29-32美“百星计划”欲     

On the Differential Polynomial of a Graph

We introduce the differential polynomial of a graph. The differential polynomial of a graph G of order n is the polynomial B(G; x) :=∑?(G)k=-nB_k(G) x~(n+k), where B_k(G) denotes the number of vertex subsets of G with differential equal to k. We state some properties of B(G;x) and its coefficients.In particular, we compute the differential polynomial for complete, empty, path, cycle, wheel and double star graphs. We also establish some relationships between B(G; x) and the differential polynomials of graphs which result by removing, adding, and subdividing an edge from G.     

Coexistence of ergodicity and nonergodicity in LaFeO(3)-modified Bi(1/2)(Na(0.78)K(0.22))(1/2)TiO(3) relaxors

The effect of LaFeO(3) addition to Bi(1/2)(Na(0.78)K(0.22))(1/2)TiO(3) ceramics on the phase stability and macroscopic functional properties was investigated. Similarly to other chemical modifiers known in the literature, LaFeO(3) addition suppresses an electric-field-induced long-range ferroelectric order, giving rise to a giant unipolar strain of ～0.3% at 2?mol% LaFeO(3) addition. Time-dependent changes in polarization and strain hysteresis loops both during successive electrical cycling and after removal of the electric field suggest that a specimen with 2?mol% LaFeO(3) consists of both ergodic and nonergodic phases, which is unique among the known relaxor materials.     

Simulation of photoelectron spectra using the reflection principle in combination with unrestricted excitation ADC2 to assess the accuracy of excited-state calculations

The gas-phase photoelectron spectra of ethene, formaldehyde, formic acid and difluoromethane are simulated using the reflection principle and the unrestricted second-order algebraic diagrammatic construction [UADC(2)] scheme of the polarization propagator for the computation of the vertical-excited states of the cations at the equilibrium geometry of the parent neutral molecule. Comparison is made with experimental spectra and the established highly accurate ionization IP-ADC(3) theory to gain insight into the accuracy and applicability of recently developed excitation UADC schemes. Within UADC(2), we distinguish between the strict and extended schemes UADC(2)-s and UADC(2)-x. While the latter approach is found to slightly underestimate the experimental photoelectron spectra by 0.3 eV and can thus be regarded as a reliable scheme within the limits of the applied reflection principle and the underlying approximations, the UADC(2)-s scheme tends to overestimate the excitation energies by about 0.5 eV. Time-dependent density functional theory is also applied in combination with the standard B3LYP xc functional and turns out to be a useful computational tool for the simulation of the photoelectron spectra of the studied species.     

基于高时空分辨率卫星数据的气溶胶光学厚度反演系统

卫星遥感技术是研究大气气溶胶时空变化规律的重要手段之一。高分四号卫星(GF-4)作为新一代静止卫星,不仅具备更多的可见-近红外波段,而且具有超高时空分辨率的特点,可以执行对固定区域连续观测或凝视扫描覆盖观测,为气溶胶光学厚度定量反演提供了有利条件。基于GF-4静止卫星超高时空分辨率卫星数据,在深入了解卫星观测模式及传感器波段对气溶胶反演敏感性基础上,基于地气时变差异核心思路,开发了针对GF-4超高时空分辨率数据气溶胶光学厚度反演算法;设计并实现了具备业务化反演气溶胶光学厚度能力的软件系统,软件系统具备多线程、全自动运行能力,满足卫星数据处理业务化需求。利用该系统对GF-4数据进行了处理和分析,通过地基仪器实测的气溶胶光学厚度进行了验证,取得了初步结果。结果表明,该系统具有良好的可靠性和稳定性,可以服务于大气颗粒物时空变化遥感监测。     

质谱分子成像技术与应用进展

该文总结了二次离子质谱、基质辅助激光解吸电离质谱和常压敞开式离子化质谱三大类型质谱分子成像（MSI）技术的概况、技术与方法及其应用新进展。MSI技术作为免标记、高覆盖、高灵敏、检测范围广的可视化分析手段,不局限于生物组织或细胞中某种特定分子的检测,可对已知和未知多种分子进行同时成像分析,获得不同分子的空间分布、相对含量及结构信息,实现其分子的定性、定量与定位分析;还可提供不同生理及病理过程中功能分子的动态时空变化信息等。因此,MSI技术成为质谱领域以及分析化学等领域的研究前沿与热点方向之一,并在化学、医学、生命科学、药学和环境科学等领域显示出重大应用前景。此外,MSI技术是单细胞可视化分析和空间分辨代谢组学的强有力分析手段,可从动物或器官组织的整体、微区、单细胞等不同空间尺度,获取具有空间分布特征、时空动态变化的功能分子全景轮廓信息等而备受关注。     

Electric field gradients at (111)In/(111)Cd probe atoms on A-sites in 211-MAX phases

The method of perturbed angular correlation (PAC) was applied to selected MAX phases with 211 stoichiometry. Radioactive (111)In ions were implanted in order to measure the electric field gradients (EFG) in the key compounds Ti(2)InC and Zr(2)InC to determine the strength and symmetry of the EFG at the In-site. Further PAC studies in the In-free MAX phases Ti(2)AlN, Nb(2)AlC, Nb(2)AsC and Cr(2)GeC were performed to confirm that the In probes occupy the A-site as well. The strength of the EFG, with a quadrupole coupling constant ν(Q) between 250 and 300 MHz in these phases, is quite similar to the ones found in Ti(2)InC with ν(Q) = 292(1) MHz and in Zr(2)InC with ν(Q) = 344(1) MHz, respectively. Different annealing behavior was observed whereas in all cases a linear decrease of ν(Q) with increasing measuring temperatures was found. The experimental results are also in excellent agreement with those predicted by ab initio calculations using the APW+lo method implemented in the WIEN2k code. This study shows in an exceptional manner that (111)In?→?(111)Cd atoms are suitable probes to investigate the local surrounding at the A-site in 211-MAX phases.     

Molecular Arrangement of a Bolaamphiphilic Anthrancene Derivative in Langmuir-Blodgett Film

Langmuir monolayer at the air/water interface is the basis to understand the molecular arrangement and to fabricate the organized molecular films1. Bolaamphiphiles describes the molecules in which two head functional groups are linked by one or two hydrophobic chains2,3. In comparison with the one-headed amphiphile, abundant configurations of Langmuir monolayer are expected in bolaamphiphiles. Generally, three kinds of configurations of the Langmuir monolayers of bolaamphiphile at the air/w…