变分过渡态理论对OCS,CO2,CS2体系的研究

本文用变分过渡态理论,首次对无鞍点的释能反应O+CS→CO+S、O+CO→CO+O和S+CS→CS+S进行了动力学研究,考察了反应动力学瓶颈区性质,计算了反应的速度常数,并将O+CS反应的速度常数值与实验值及经典轨迹计算结果进行了比较,三者基本相符.     

Capillary and microelectrophoretic separations of ligase detection reaction products produced from low-abundant point mutations in genomic DNA

Capillary gel electrophoresis (CGE) and polymer-based microelectrophoretic platforms were investigated to analyze low-abundant point mutations in certain gene fragments with high diagnostic value for colorectal cancers. The electrophoretic separations were carried out on single-stranded DNA (ssDNA) products generated from an allele-specific ligation assay (ligase detection reaction, LDR), which was used to screen for a single base mutation at codon 12 in the K-ras oncogene. The presence of the mutation generated a ssDNA fragment that was >40 base pairs (bp) in length, while the primers used for the ligation assay were <30 bp in length. Various separation matrices were investigated, with the success of the matrix assessed by its ability to resolve the ligation product from the large molar excess of unligated primers when the mutant allele was lower in copy number compared to the wild-type allele. Using CGE, LDR product models (44 and 51 bp) could be analyzed in a cross-linked polyacrylamide gel with a 1000-fold molar excess of LDR primers (25 bp) in approximately 45 min. However, when using linear polyacrylamide gels, these same fragments could not be detected due to significant electrokinetic biasing during injection. A poly(methylmethacrylate) (PMMA) microchip of 3.5 cm effective column length was used with a 4% linear polyacrylamide gel to analyze the products generated from an LDR. When the reaction contained a 100-fold molar excess of wild-type DNA compared to a G12.2D mutant allele, the 44 bp ligation product could be effectively resolved from unligated primers in under 120 s, nearly 17 times faster than the CGE format. In addition, sample cleanup was simplified using the microchip format by not requiring desalting of the LDR prior to loading.     

Fast Liquid Phase Epitaxial Growth for Perovskite Single Crystals

Semiconductors grown by the solution-processed method have shown low-cost,facile fabrication process and comparable performance.However,there are many reasons why it is difficult to achieve high quality films.For example,lattice constant mismatch is one of the problems when photovoltaic devices made of organ metallic perovskites.In this work,MAPbBr^{MA=CH3NH3^+}perovskites single crystals grown on the surface of MAPbBr2.5 CI0.5 perovskites single crystals via liquid epitaxial growth method is demonstrated.It is found that when the lattice constants of the two perovskite single crystals are matched,another crystal can be grown on the surface of one crystal by epitaxial growth.The whole epitaxy growth process does not require high heating temperature and long heating time.X-ray diffraction method is used to prove the lattice plane of the substrate and the epitaxial grown layer.A scanning electron microscope is used to measure the thickness of the epitaxial layer.Compared with perovskite-based photodetectors without epitaxial growth layer,perovskite-based photodetectors with epitaxial growth layer have lower dark current density and higher optical responsibility.     

Plasmonic-photonic cavity for high-efficiency single-photon blockade

We report a giant red central disk galaxy in the XMM-LSS north region. The region is covered with a rich variety of multi-band photometric and spectroscopic observations. Using the photometric data of the Canada-France-Hawaii Telescope Legacy Survey(CFHTLS) and spectroscopic observation of the baryon oscillation spectroscopic survey(BOSS), we find that the galaxy has a stellar mass of ~1011.6 M⊙. The galaxy has a red color and has an old stellar population, and thus its star formation has stopped.With the photometric image data of the Hyper Suprime-Cam(HSC) Subaru Strategic Program, we demonstrate that its luminosity profile is perfectly described by a Sérsic form with n=1.22 consistent with that of a disk. We also analyze its environment based on the VIMOS Public Extragalactic Redshift Survey(VIPERS) photometric catalog, and find that its close neighbors are all less massive, indicating that our observed galaxy is sitting at the center of its dark matter host halo. Existence of such a giant red central disk galaxy seriously challenges the current standard paradigm of galaxy formation, as there is no known physical mechanism to explain the quenching of its star formation. This conclusion is supported by state-of-the-art hydrodynamical simulations of galaxy formation.     

Accelerating image registration of MRI by GPU-based parallel computation

Automatic image registration for MRI applications generally requires many iteration loops and is, therefore, a time-consuming task. This drawback prolongs data analysis and delays the workflow of clinical routines. Recent advances in the massively parallel computation of graphic processing units (GPUs) may be a solution to this problem. This study proposes a method to accelerate registration calculations, especially for the popular statistical parametric mapping (SPM) system. This study reimplemented the image registration of SPM system to achieve an approximately 14-fold increase in speed in registering single-modality intrasubject data sets. The proposed program is fully compatible with SPM, allowing the user to simply replace the original image registration library of SPM to gain the benefit of the computation power provided by commodity graphic processors. In conclusion, the GPU computation method is a practical way to accelerate automatic image registration. This technology promises a broader scope of application in the field of image registration.     

电子商务中人类活动的标度行为实证研究

应用去趋势波动分析法,对电子商务中人类网上购物行为进行研究,首次探讨了人类浏览及购买行为时间序列(数量波动)标度律.首先,研究发现人类网上购物行为呈现出明显的周期性,其时间序列的概率密度函数具有显著的双模态特征.其次,利用傅里叶变换方法分析浏览以及购买行为时间序列的功率谱,发现其演化过程不同于无关联的泊松过程.最后,基于功率谱过滤周期性趋势的影响,对去除周期趋势后的浏览和购买行为时间序列进行去趋势波动分析,发现其标度行为表明其具有较强的长程关联特性,且平均标度值近似为1,表明其具有自组织临界性.实证研究结果与其他领域如因特网交通流和金融市场价格波动的标度行为相似,有助于理解人类活动如何影响电子商务系统演化和提高在线商务活动效率,对分析电子商务中人类行为活动的机制和预测其波动趋势具有重要的启示作用.     

A regional mixed refinement procedure for finite element mesh design

A practical algorithm is developed for automated mesh design in finite element stress analysis. A regional mixed mesh improvement procedure is introduced. The error control, algorithm implementation, code development, and the solution accuracy are discussed. Numerical examples include automated mesh designs for plane elastic media with singularities. The efficiency of the procedure is demonstrated.     

UV-visible spectroscopic study of the salicyladehyde benzoylhydrazone and its cobalt complexes

Salicyladehyde benzoylhydrazone (SBH) has three groups suitable for forming coordination bond with transition metal. The UV-vis absorption spectra of SBH and its Co(II) complexes in various media were studied by using the deconvolution method. It is found that the structure of complex in solution is different from those in solid crystals. The nature of complexes in solution depends on acidity of the phenolic proton of SBH and on the medium. In neutral or slightly acid medium, the SBH is a non-charged bidentate ligand. And the "free" hydroxyl group on the SBH molecule makes it possible to form hydrogen bonds in solution. In basic medium, the SBH is a mono, negatively charged tridentates ligand.     

Influence of Rashba SOI and Polaronic Effects on the Ground-State Energy of Electrons in Semiconductor Quantum Rings

The influence of Rashba spin-orbit interaction （SOI） and polaronic effect on the ground-state energy of electrons in semiconductor quantum rings （QRs） are studied by means of the Lee-Low-Pines variational method. Numerical calculations for GaAs QRs are performed and the results show that the ground-state energy of electrons splits into two branches as E（↑） and E（↓） under the Rashba SOI, which correspond to the spin-up state and spin-down state, respectively. The contribution of the Rashba SOI effect to the ground-state energy of electrons is related to the spin state of electrons and is closely linked to the inner and outer radii of a QR. However, it is independent of the height of the QR. The ground-state energy of electrons decreases due to the polaronic effect in QRs. The energy shift ＆#8710;Ee-LO of the ground-state of the electron induced by the polaronic effect decreases monotonically with increase of the height of a QR and fluctuates with the changes of the radii of QRs. The amplitude of the fluctuation is very sensitive and remarkable to the changes of the inner radius R1 and the outer radius R2.     

BP+基态和激发态的势能曲线和光谱性质的研究

本文利用量子化学中的多参考组态相互作用方法(MRCI), 在aug-cc-pVQZ级别计算了在环境科学中具有重要作用的离子BP⁺. 得到了对应三个离解极限B⁺(¹S_g)+P(⁴S_u), B⁺(¹S_g)+P(²D_u)以及B⁺(¹S_g)+P(²P_u)的6个Λ-S态势能曲线. 在计算中还考虑了Davidson修正(+Q)和标量相对论效应, 用以提高计算精度. 通过分析Λ-S态的电子结构, 确认了电子态的多组态特性. 计算中首次纳入了旋轨耦合效应, 获得了由BP⁺离子的6个Λ-S态分裂出的10个Ω 态的势能曲线. 计算得到的势能曲线表明相同对称性的Ω 态的势能曲线存在着明显的避免交叉. 在得到的Λ-S态和Ω 态的势能曲线的基础上, 运用LEVEL8.0程序通过求解核径向的Schrödinger 方程, 得到了相应的Λ-S态和Ω 态的光谱常数T_e, R_e, ω_e, ω_eχ_e, B_e和D_e, 其中基态X⁴∑^-的光谱常数与已有的理论值符合的非常好, 文中其他电子态的光谱常数均为首次报道. 关键词： 多参考组态相互作用方法(MRCI) 势能曲线 光谱常数 旋轨耦合效应