Density-Functional Theory Calculations of Normal Modes and Raman Intensities for Tetraazaporphin

The structure, harmonic frequencies, and nonresonance Raman intensities for porphin, tetraazaporphin (TAP), and three of its isotopomers are calculated by the density-functional theory of B3LYP/6-31G(d). Scaling of force constants for porphin in nonredundant natural coordinates is performed. The scaling factors obtained were used to predict the force field and normal modes of TAP and three of its isotopomers. Two alternative methods are used to carry out reliable assignment of the TAP frequencies: wavenumber-linear scaling method and frequency-shift method. There is good agreement between the frequencies predicted within the framework of the three methods used. The conservativeness of the out-of-plane B _2g - and B _3g -modes for porphin and TAP is examined. The Raman spectrum for TAP is simulated. A refinement of the assignment of the experimental frequencies for TAP of even symmetry types on the basis of the calculations performed is made.     

CSRm束流径向和轴向振荡的耦合

介绍了由于磁铁的安装误差和螺线管的存在而造成的束流径向和轴向的耦合，以及耦合对束流稳定的影响。结合CSRm结构的典型参数分析得出:二极磁铁和四极磁铁在纵向角安装偏差为-0.5~0.5 mrad；有螺线管存在的情况下，工作点落在和共振线时，将导致束流不稳定而大量损失，落在差共振线时，束流稳定。通过模拟计算发现:螺线管产生的耦合远大于磁铁的纵向角安装偏差产生的耦合。     

Quantum Monte Carlo study on the phase transition for a generalized two-dimensional staggered dimerized Heisenberg model

In order to gain a deeper understanding of the quantum criticality in the explicitly staggered dimerized Heisenberg models,we study a generalized staggered dimer model named the J0-J1-J2 model,which corresponds to the staggered J-J ' model on a square lattice and a honeycomb lattice when J1/J0 equals 1 and 0,respectively.Using the quantum Monte Carlo method,we investigate all the quantum critical points of these models with J1/J0 changing from 0 to 1 as a function of coupling ratio α=J2/J0.We extract all the critical values of the coupling ratio αc for these models,and we also obtain the critical exponents ν,β/ν,and η using different finite-size scaling anstz,.All these exponents are not consistent with the three-dimensional Heisenberg universality class,indicating some unconventional quantum ciritcial points in these models.     

金纳米颗粒的紫外、蓝紫光波段光致荧光特性

采用电化学方法制备出粒径在20～30 nm的悬浮胶体金纳米颗粒。研究了金纳米颗粒的荧光发射光谱特性。在377和459 nm观察到两个荧光发射峰,分别位于紫外和蓝紫光波段,对应的敏感激发波长为220 nm。减小激发光强度或降低金纳米颗粒的粒子数密度都会使377 nm处的荧光发射峰强度减弱。位于459 nm处的荧光发射峰对激发光强度和颗粒数密度变化更为敏感,并且在激发光强度降低到一定阈值或粒子数密度高于一定阈值后消失。随着激发光强度的增加,位于377和459 nm处的两发射峰强度逐渐靠近,其比值逼近于1。实验结果与随机分布介质的自组织散射式谐振腔理论符合得较好。这表明胶体金纳米颗粒中存在循环多重散射,并由此引发了蓝光及紫外波段的荧光增强,这在光存储和全色显示等方面具有潜在的应用前景。     

Critical Behaviors in a Stochastic One-Dimensional Sand-Pile Model

A one-dimensional sand-pile model (Manna model), which has a stochastic redistribution process, is studied both in discrete and continuous manners. The system evolves into a critical state after a transient period. A detailed analysis of the probability distribution of the avalanche size and duration is numerically investigated. Interestingly,contrary to the deterministic one-dimensional sand-pile model, where multifractal analysis works well, the analysis based on simple finite-size scaling is suited to fitting the data on the distribution of the avalanche size and duration. The exponents characterizing these probability distributions are measured. Scaling relations of these scaling exponents and their universality class are discussed.     

加速器电水锤数值模拟与实验研究

强流加速器水介质形成线放电或击穿形成的冲击波对陶瓷真空界面具有破坏作用。为获得该冲击载荷的信息,应用通用软件ANSYS/LS-DYNA建立了一种水下爆炸有限元模型,将电弧放电等效为爆炸源,模拟得到了冲击波传播时序、压力历史曲线及陶瓷板的加速度响应;为验证模型的有效性,应用"针-板"电极水开关在输出电脉冲40～50 ns、幅值100～300 kV可调的10级陡化前沿Marx发生器上开展了电水锤缩比实验研究。实测了不同击穿电压下冲击波峰压、波速和主脉冲宽度,并依据经验公式计算了放电沉积能量和冲击波能量,平均约17%的间隙放电能量转换为冲击波机械能。对冲击波能量与峰压关系进行了拟合,并与数值模拟结果进行了比较,二者变化趋势基本一致,量级上吻合较好。     

Numerical study of anomalous dynamic scaling behaviour of (1+1)-dimensional Das Sarma-Tamborenea model

In order to discuss the finite-size effect and the anomalous dynamic scaling behaviour of Das Sarma-Tamborenea growth model,the (1+1)-dimensional Das Sarma-Tamborenea model is simulated on a large length scale by using the kinetic Monte-Carlo method.In the simulation,noise reduction technique is used in order to eliminate the crossover effect.Our results show that due to the existence of the finite-size effect,the effective global roughness exponent of the (1+1)-dimensional Das Sarma-Tamborenea model systematically decreases with system size L increasing when L > 256.This finding proves the conjecture by Aarao Reis[Aarao Reis F D A 2004 Phys.Rev.E 70 031607].In addition,our simulation results also show that the Das Sarma-Tamborenea model in 1+1 dimensions indeed exhibits intrinsic anomalous scaling behaviour.     

仿射变换内点信赖域方法求解变分不等式问题

本文研究了求解非线性约束变分不等式问题(VIP)的一个新的算法.利用KKT条件的非光滑方程形式,得到了与VIP等价的简单约束优化问题.提出了求解VIP的一类结合回代线搜索技巧的仿射变换内点信赖域算法.在较弱的条件下证明了算法具有整体收敛性,进一步在某些正则条件下,证明了算法具有超线性收敛速度.     

脑电信号的标度分析及其在睡眠状态区分中的应用

脑电信号具有长程幂律相关性及多重分形的标度特性,并随生理病理状态改变.本文首次针对睡眠脑电信号应用单重分形去趋势波动分析(detrended fluctuation analysis,简记为DFA)方法与多重分形奇异谱对睡眠脑电信号的标度特征进行系统的对比研究.发现DFA标度指数α对于不同导联和样本组间的差异较为敏感,随睡眠状态的变化不规律;而多重分形奇异强度区间Δα随睡眠状态的变化更为规律,睡眠Ⅰ期至Ⅳ期不断增大,并且导联间差异和样本组间差异均较小.多重分形Δα参数更适合作为判定睡眠状态的定量参数.     

A strong bound on the integral of the central path curvature and its relationship with the iteration-complexity of primal-dual path-following LP algorithms

The main goals of this paper are to: i) relate two iteration-complexity bounds derived for the Mizuno-Todd-Ye predictor-corrector (MTY P-C) algorithm for linear programming (LP), and; ii) study the geometrical structure of the LP central path. The first iteration-complexity bound for the MTY P-C algorithm considered in this paper is expressed in terms of the integral of a certain curvature function over the traversed portion of the central path. The second iteration-complexity bound, derived recently by the authors using the notion of crossover events introduced by Vavasis and Ye, is expressed in terms of a scale-invariant condition number associated with m × n constraint matrix of the LP. In this paper, we establish a relationship between these bounds by showing that the first one can be majorized by the second one. We also establish a geometric result about the central path which gives a rigorous justification based on the curvature of the central path of a claim made by Vavasis and Ye, in view of the behavior of their layered least squares path following LP method, that the central path consists of long but straight continuous parts while the remaining curved part is relatively “short”. R. D. C. Monteiro was supported in part by NSF Grants CCR-0203113 and CCF-0430644 and ONR grant N00014-05-1-0183. T. Tsuchiya was supported in part by Japan-US Joint Research Projects of Japan Society for the Promotion of Science “Algorithms for linear programs over symmetric cones” and the Grants-in-Aid for Scientific Research (C) 15510144 of Japan Society for the Promotion of Science.