用PM3量化参数预测多氯代二苯并呋喃的logKow

从现有的PCDFs分子的正辛醇 /水分配系数 (logKow)实验数据出发 ,建立定量结构 性质关系方程(QSPR) .采用G98W程序包中的PM3方法对 13 5个多氯代二苯并呋喃 (PCDFs)分子和二苯并呋喃进行了优化计算 ,作业命令为 #pPM3optfreqscf(conver =9) ,以计算所得的分子轨道能量、碳原子电荷作为PCDFs分子结构描述符 ,运用多元线性回归技术建立了PCDFs的logKow与分子结构描述符的四元方程 ,最优相关系数为 0 .95 0 7,标准偏差为 0 .173 7,经检验该模型的稳健性好 ,并对未有实验数据的 85个PCDFs的logKow进行预测     

Wide-angle beam splitting by use of positive-negative refraction in photonic crystals

We present a positive-negative refraction effect in which, under certain conditions, an incident plane wave launched into a photonic crystal excites a positive-refracted Bloch wave and a negative-refracted Bloch wave simultaneously, both of which maintain the polarization. By utilizing this phenomenon, wide-angle beam splitting can be realized at the microscale level. Numerical simulations are employed to demonstrate this anomalous refraction behavior.     

3,7-二硝基亚氨基-2,4-二氮杂双环[3,3,0]辛烷的放热分解反应动力学

在程序升温条件下 ,用DSC研究了标题化合物的放热分解反应动力学 .用线性最小二乘法、迭代法以及二分法与最小二乘法相结合的方法 ,以积分方程、微分方程和放热速率方程拟合DSC数据 .在逻辑选择建立了微分和积分机理函数的最可几一般表达式后 ,用放热速率方程得到相应的表观活化能 (Ea)、指前因子 (A)和反应级数 (n)的值 .结果表明 :该反应的微分形式的经验动力学模式函数、Ea 和A值分别为 (1-α) 0 .44、2 30 .4kJ/mol和 10 18.16s-1.借助加热速率和所得动力学参数值 ,提出了标题化合物放热分解反应的动力学方程 .该化合物的热爆炸临界温度为 30 2 .6℃ .上述动力学参数对分析、评价标题化合物的稳定性和热变化规律十分有用 .     

Determination of q=1 surface by the variation of pellet ablation rate on the HL-1M

Strong drop of Hα emission has been observed on the HL-1M tokamak by means of a detector array while a pellet crosses the q=1 surface. In this article, the q=1 surface has been determined precisely by the interval and the shape of the Hα emission striations on the pellet trajectory due to the variation of pellet ablation rate. The q-profile and current density distribution at the plasma centre region have been calculated according to the pellet ablation rate and the magnetic shear feature.     

Topological Properties of Urban Public Traffic Networks in Chinese Top-Ten Biggest Cities

We investigate the topological characteristics of complex networks as exemplified by the urban public traffic network （UPTN） in Chinese top-ten biggest cities. It is found that the UPTNs have small world behaviour, by the examination of their topological parameters. The quantitative analysis of the transport efficiency of the UPTNs reveals their higher local efficiency El and lower global efficiency Eg, which coincide well with the status quo of those Chinese cities still at their developing stage. Furthermore, the topological properties of efficiency in the UPTNs are also examined, and the findings indicate that, on the one hand, the UPTNs show robustness to random attacks and frangibility to malicious attacks on a global scale; on the other hand, the interrelation between UPTN efficiency and network motifs deserves our attention. The motifs which interrelate the UPTN efficiency are always triangular-formed patterns, e.g. motifs ID 238, ID 174 and ID 102, etc.     

Absorption of short laser pulses on solid targets in the ultrarelativistic regime

We report the first direct measurements of total absorption of short laser pulses on solid targets in the ultrarelativistic regime. The data show an enhanced absorption at intensities above 10(20) W/cm(2), reaching 60% for near-normal incidence and 80%-90% for 45 degrees incidence. Two-dimensional particle-in-cell simulations demonstrate that such high absorption is consistent with both interaction with preplasma and hole boring by the intense laser pulse. A large redshift in the second harmonic indicates a surface recession velocity of 0.035c.     

Observation of entanglement between two light beams spanning an octave in optical frequency

We have experimentally demonstrated how two beams of light separated by an octave in frequency can become entangled after their interaction in a chi;{(2)} nonlinear medium. The entangler was a nonlinear optical resonator that was strongly driven by coherent light at the fundamental and second-harmonic wavelengths. An interconversion between the fields created quantum correlations in the amplitude and phase quadratures, which were measured by two independent homodyne detectors. Analysis of the resulting correlation matrix revealed a wave function inseparability of 0.74(1)<1, thereby satisfying the criterion of entanglement.     

Charge dynamics and optical properties of layered cobaltates

We study the charge dynamics and electronic structure by optical spectroscopy technique. Here we focus on the following four issues: (1) the evolution of optical spectra with Na content; (2) the spectral features specific to different regions in the phase diagram; (3) the c-axis optical response for crystal at the A-type antiferromagnetic region; (4) the optical response of misfit-layered Bi₂M₂Co₂O_y (M=Ba, Sr, Ca) and Ca₃Co₄O_y single crystals.     

Statistical properties of thermal radiation in a Kerr nonlinear blackbody

We study the statistical properties of thermal radiation in a Kerr nonlinear blackbody in which bare photons with opposite wave vectors and helities are bound into pairs and unpaired photons are transformed into a different kind of quasiparticle, the nonpolariton. This paper investigates the statistical properties of the photon blackbody field by using the second-order correlation function, the phase space distribution function, the photon number distribution and the nonclassical depth. The numerical computation and a discussion of the results are present.     

Synchronization defect lines in complex-oscillatory target waves

It is well known that one of key features of spiral waves in complex-oscillatory media is the appearance of synchronization defect lines, across which the phase of the oscillation changes by multiplies of 2π. In this Letter, we report the appearance of synchronization defect lines in target waves in complex-oscillatory media by studying a model of two-dimensional Rössler reaction-diffusion system subject to an appropriate periodic force in a small region of the center of domain. The geometric structure and stability of the defect lines are studied.