从头算分子动力学研究O-与CH_3F反应的产物通道

在B3LYP/6-31+G(d,p)理论水平下采用基于波恩-奥本海默近似的从头算分子动力学方法重新研究了O-与CH3F反应经抽氢生成OH-和生成H2O的两条产物通道.反应轨线从反应初始过渡态开始,采用300K时的热取样确定初始条件,同时为对比不同的初始碰撞平动能条件下产物通道的变化,分别限定过渡矢量上的能量为2.1、36.8及62.8kJ·mol-1进行轨线计算,所有轨线计算的结果表明抽氢生成OH-的过程始终为主要的产物通道.我们的计算不仅进一步证实了以往实验的结论,而且描绘了抽氢生成OH-和生成H2O这两个产物通道在反应出口势能面上的动态反应路径,更为深刻地揭示了该反应的微观机理.     

PtN2的结构和力学性质的第一性原理计算

采用平面波赝势密度泛函理论方法计算了PtN₂的坐标、平衡态的晶格常数、体弹模量、剪切模量和弹性常数,计算结果与已有的实验值和理论值符合较好.通过能量与体积曲线,可知ST_AA结构比黄铁矿结构具有更低的能量.根据计算结果和Pugh提出的经验判据,PtN₂是易脆的硬物质,随着压强增加PtN₂的脆性逐渐过渡到延性.两种结构的能带结构和态密度表明了黄铁矿结构的PtN₂是半导体而ST_AA 关键词： 2')" href="#">PtN₂ 第一性原理 力学性质     

烟火药水下燃烧及其有效作用时间研究

提出了烟火药水下燃烧有效作用时间的概念,分析了当前烟火药水下燃烧和水下爆炸等声辐射特性的测试手段和处理方法的不足。基于Pulse Labshop软件平台,结合实验结果,采用图形切片方法,获得了有效作用时间,解决了烟火药水下燃烧或水下爆炸等声源有效作用时间的评价问题,为工程应用和性能评价提供了一种方法。     

合肥光源横向反馈系统的改进与试验结果

介绍了在合肥光源横向模拟反馈样机系统进行的改造和升级。主要包括前端束流位置信号处理模块的重建和与直流成分剔除单元模块。同时还进行了信号矢量合成模块的优化与改造、增加独立可调增益模块以及优化信号传输线路在内的重要改进。对改进后的反馈系统进行了抑制耦合束团不稳定性试验,相关试验数据分析结果表明,反馈系统提供的注入阻尼率提高了一个数量级。     

数字锁相检测在合肥光源逐圈测量系统的应用

从其原理出发,分析了数字锁相检测在逐圈束流位置测量系统中用于束流振荡阻尼率(增长率)计算的可行性,并在Matlab中对其进行了仿真计算。将该方法应用到合肥光源逐圈测量系统中,进行了Beta振荡的增长和阻尼时间的计算,结果显示振荡增长时间约为0.26ms,阻尼时间为1.2ms(反馈系统调试时)。仿真和实验结果都表明,数字锁相检测可以有效用于逐圈测量系统中阻尼率的计算。     

适用于单色脉冲光的新型双光楔晶体退偏器

针对单色脉冲光的退偏振应用,对传统双折射晶体退偏器存在的局限性进行分析,提出了一种新型的双光楔晶体退偏器。此退偏器由2个光轴互相成π4并设计成特殊楔形的石英晶体光楔组成,理论计算结果表明此退偏器能对单色脉冲光完全退偏。基于光学设计软件(A SAP)对所设计的退偏器进行了仿真计算,结果表明经此退偏器退偏后的出射光偏振度P0.001 26。此退偏器的特点是对于任意偏振态的单色入射光都能实现有效的退偏,也适用于对准单色光进行退偏,且退偏效果与时域无关。     

Kondo Effect in Self-Assembled Manganese Phthalocyanine Monolayer on Pb Islands

The Kondo effect in two-dimensionai manganese phthalocyanine （MnPc） self-assembled monolayer films on P5（111） islands is studied by low-temperature scanning tunneling microscopy. Variation of the Kondo temperature from 50 K to 300 K at different molecule adsorption sites is revealed. It is shown that the variation is mainly due to the change in the width of d orbital, rather than the shift of its energy. The two-dimensional dI/dV mapping reveals the periodic modulation of the Kondo resonance in the self-assembled MnPc monolayer.     

Pharmacokinetic Monitoring of Indocyanine Green for Tumor Detection Using Photoacoustic Imaging

We report tumor detection using a photoacoustic technique for the imaging of angiogenesis and monitoring of agent pharmacokinetics on an animal model. We take 532-nm laser pulses to excite photoacoustic signals of blood vessels with acquisition by a broadband hydrophone, and the morphological characteristics of tumor angiogenesis are successfully image depicted. Furthermore, tumor pharmacokinetics is preformed and analyzed with fast multielement photoacoustic imaging of the intravenous-injected indocyanine green （ICG）. Photoacoustic signals of ICG are excited with 805 nm laser pulses and recorded by transducer array as a function of time. The difference between the photoacoustic signal from the tumor side and that from the normal side is observed, and the ICG clearance velocity in the tumor area is found to lag behind that in the normal area. Experimental results demonstrate that photoacoustie imaging of morphological parameter and pharmacokinetics with specific agent may provide high sensitive approach for tumor detection and localization.     

A New Quantum Key Distribution Scheme Based on Frequency and Time Coding

A new scheme of quantum key distribution （QKD） using frequency and time coding is proposed, in which the security is based on the frequency-time uncertainty relation. In this scheme, the binary information sequence is encoded randomly on either the centrM frequency or the time delay of the optical pulse at the sender. The central frequency of the single photon pulse is set as w1 for bit 0 and set as w2 for bit 1 when frequency coding is selected. However, the single photon pulse is not delayed for bit 0 and is delayed in τ for 1 when time coding is selected. At the receiver, either the frequency or the time delay of the pulse is measured randomly, and the final key is obtained after basis comparison, data reconciliation and privacy amplification. With the proposed method, the effect of the noise in the fiber channel and environment on the QKD system can be reduced effectively.     

Harmonic Millimeter Wave Generation and Frequency Up-Conversion Using Optical Injection Locking and Brillouin Selective Sideband Amplification

Harmonic millimeter wave （mm-wave） generation and frequency up-conversion are experimentally demonstrated using optical injection locking and Brillouin selective sideband amplification （BSSA） induced by stimulated Brillouin scattering in a 10-km single-mode fiber. By using this method, we successfully generate third-harmonic mm-wave at 27 GHz （fLO = 9 GHz） with single sideband （SSB） modulation and up-convert the 2 GHz intermediate frequency signal into the mm-wave band with single mode modulation of the SSB modes. In addition, the mm-wave carrier obtains more than 23 dB power gain due to the BSSA. The transmission experiments show that the generated mm-wave and up-converted signals indicate strong immunity against the chromatic dispersion of the fibers.