Visualising many-body electron dynamics using one-body densities and orbitals

As experimental techniques begin to probe electronic motions in increasing detail, the need is arising for compact and informative visualisations of simulations of such processes. The inherent challenge is that a full many-electron wavefunction is a high-dimensional object, representing the complicated correlations of strongly repulsive bodies in a small molecular volume. A general procedure is needed to distill this to a smaller amount of information that does not rely on any specific level of approximation. The result should allow for easy and intuitive interpretation while drawing out nontrivial aspects of the underlying many-body dynamics, such as the complex phase information inherent of a nonstationary state. Current visualisation schemes based on physical observables or the qualitative information contained in simple wavefunctions, such as time-dependent configuration-interaction-singles (TD-CIS) and time-dependent self-consistent-field (TD-SCF), are discussed. This information is compared to an analysis based on the one-body reduced density operator (1-RDO), which is well-defined for general wavefunctions. It is seen that the distinction between two paradigms of many-body dynamics, electron transport and energy transport, is reflected in the coherences of a difference-1-RDO, or lack thereof.     

基于超图结构的科研合作网络演化模型

基于科研论文作者的合作方式, 用超图理论构建了一个科研合作超网络演化模型. 利用平均场理论分析了作者发表论文的演化规律, 发现作者的超度 (即发表论文数) 分布符合幂律分布. 进一步理论分析得到分布的幂指数γ与合作领域作者增长速度相关. γ越大, 新作者增长速度越快, 且存在关系: γ=1+L/M (L/M为作者增长率). 并通过对《物理学报》与《中国科学》2003–2012年期间作者发表论文进行了数据分析, 实证结果与理论分析及模拟结果能很好地符合. 本文对科研合作网络的理论和实证研究有一定的借鉴意义. 关键词： 复杂网络 超图 科研合作网络 演化模型     

微波消解-FAAS测定飞饿中钙、镁、铁、锌、铜和锰的含量

采用微波消解-FAAS法对一种食用植物飞饿的叶和茎中铁、锌、铜、锰、钙、镁6种微量元素进行分析测定。结果显示飞饿中含有丰富的钙、镁、铁、锌、铜和锰元素。RSD为≤8.1%(n=6),加标回收率为94%—108.5%。     

Complexation of Dimethyl 2,3-Naphthalenedicarboxylate with 2-hydroxypropyl-α-, -β- and -γ-cyclodextrins in Aqueous Solution by Fluorescence,Circular Dichroism and Molecular Mechanics

Fluorescence, circular dichroism and molecular mechanics have been used to study the complexation of 2,3-dimethyl naphthalenedicarboxylate with 2-hydroxypropyl-α-, -β and -γ-cyclodextrins (HPCDs) in aqueous solution. Emission spectra upon excitation of the naphthalenedicarboxylate group show two bands whose intensity ratio R is quite sensitive to polarity. From the change of R and lifetimes averages <τ> with HPCD concentration and temperature were obtained the stoichiometry, the association constants and the enthalpy and entropy changes during the complexation. R, <τ> and the fluorescence anisotropies (r) extrapolated at [HPCD]→∞ allows us to estimate the polarity and microviscosity of the media surrounding the guest when complexed. In addition, the analysis of quenching and induced circular dichroism experiments and molecular mechanics calculations in the presence of water, provide information about the forces responsible for the complexation and the geometry of the complexes.     

时滞复Lorenz混沌系统特性及其自时滞同步

自时滞同步是指保持混沌系统结构和参数不变的情况下, 使时滞系统和原系统同步, 从而避免了现实中因为时滞而产生的各种问题. 本文以时滞复Lorenz系统为例, 研究其动态特性及时滞因数的影响, 并提出了一种非线性反馈控制器实现了复Lorenz系统的自时滞混沌同步. 数值仿真结果验证了该控制器的有效性. 该控制器只对部分状态进行控制, 实现了所有状态的同步, 原理简单, 易于工程实现. 关键词： 时滞系统 复混沌系统 自时滞同步 Lyapunov指数     

A multi-scale Monte Carlo study of oxide structures on the Cu(1 0 0) surface

We present a multi-scale Monte Carlo study of the oxidation of the Cu(1 0 0) surface based on the Bortz-Kalos-Lebowitz model with the equilibrium energetics obtained from ab initio calculations. The radial and island size distribution functions are examined and Cu-O structures are analyzed at different temperatures and coverages. We concentrate on the coverages of 0.3 monolayer O or less, with variable sub-monolayer coverages of Cu. The results show that even though the ab initio calculations yield a higher barrier for O than for Cu adatom diffusion on Cu(1 0 0), the stability of Cu structures causes the O adatoms to be more mobile on the Cu(1 0 0) surface than the Cu adatoms. We are able to reproduce the c(2 × 2)-O domains seen in the experiments. However, we give an alternative explanation based on the repulsive interactions of O that, on one hand, cause the local ordering and, on the other hand, prohibits large well-ordered domains. We also give interpretation on the formation of the R45°-O reconstruction of Cu(1 0 0) above the O coverages of 0.3 monolayer based on the ab initio energetics.     

The Efect of Queueing Strategy on Network Trafc

In recent years,the transportation system has been faced by increasing challenge in congestion and inefciency,and research in trafc network has become a significant area of interest.In this paper,we introduce a dynamic-information-based(DIB)queueing strategy into network trafc model under the efcient routing strategy.DIB makes a packet with higher priority to be delivered if there are less packets travelling along its path from the current node to the destination.It is found that,compared with the traditional first-in-first-out(FIFO)queueing strategy,DIB can efectively balance the trafc load of the system via delaying packets to be delivered to congested nodes.Although the network capacity has no obvious changes,some other indexes which reflect transportation efciency are efciently improved in the congestion state.Besides,extensive simulation results and discussions are provided to explain the phenomena.The results may provide novel insights for research on trafc systems.     

Room-temperature fluorescence of a charge-transfer complex of reserpine in aqueous and aqueous–ethanol media

The room-temperature fluorescence of a charge-transfer (CT) complex different from those of the component donor/acceptor in polar organic solvent is not very common. The phenomenon is even rarer in aqueous medium. The present work demonstrates that a CT complex formed between reserpine (Res) and 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ) in aqueous and aqueous–ethanol media exhibits fluorescence at room temperature that is entirely different from those of the components, Res and DDQ. With decreasing polarity of the medium on the addition of ethanol, the fluorescence intensity and also the fluorimetrically determined formation constant of the complex increase, but the fluorescence emission wavelength does not change significantly. The quantum yield of fluorescence of the CT complex systematically decreases with increasing ethanol content of the medium. That the observed fluorescence is due to the CT complex is established by the constancy of the assumed proportionality constant (β) between the fluorescence intensity and the complex concentration measured using different equilibrium concentrations of the complex and also by demonstrating the mirror image relationship between its excitation and emission spectra in aqueous medium. To our knowledge, this is the first report on the room-temperature fluorescence of a CT complex in aqueous solution.     

Spectral Evidence for a 2:1 Complex Between Titanium Tetrachloride and Ethyl Benzoate

Abstract

Infrared spectra of codeposited ethyl benzoate with excess titanium tetrachloride at 80 K revealed a novel 2:1 complex, where the inorganic entity is proposed to be a dimeric, triple bridged titanium tetrachloride unit. The ester is complexed to one of the octahedral titanium units through the carbonyl group. Compared to the 2:2 complex there are ν_c=o' ν _α-C-Oand ν_Ti-O shifts of -40/-47, +4/+24 and +16/17 cm^?1, depending on which of the ¹⁸O-carbonyl or d⁵-ethyl isotopic congeners is considered.     

On the Possibility of Glucose Sensing Using Boronic Acid and a Luminescent Ruthenium Metal-Ligand Complex

We describe a new approach to optical sensing of glucose based on the competitive interactions between a ruthenium metal ligand complex, a boronic acid derivative and glucose. The metal-ligand complex [Ru(2,2-bipyridine)₂(5,6-dihydroxy-1,10-phenanthroline)](PF₆)₂ at pH 8 forms a reversible complex with 2-toluylboronic acid or 2-methoxyphenyl boronic acid. Complexation is accompanied by a several-fold increase in the luminescent intensity of the ruthenium complex. Addition of glucose results in decreased luminescent intensity, which appears to be the result of decreased binding between the metal-ligand complex and the boronic acid. Ruthenium metal-ligand complexes are convenient for optical sensing because their long luminescent decay times allow lifetime-based sensing with simple instrumentation.