Thermal activation and reaction of allyl alcohol on Ni(100)

The thermal chemistry of allyl alcohol (CH₂CHCH₂OH) on a Ni(100) single-crystal surface was studied by the temperature programmed desorption (TPD) and the X-ray photoelectron spectroscopy (XPS). The allyl alcohol adsorbs molecularly on the metal surface at 100 K. Intact molecular desorption from the surface occurs at temperatures around 180 K, but some molecules exhibit chemical reactivity on the surface: activation of the OH, CC, and CO bonds produces η¹(O)-allyloxy CH₂CHCH₂O_(a), η²(C, C) allyl alcohol (C_(a)H₂C_(a)HCH₂OH), and η³(C, C, O)-alkoxide (C_(a)H₂C_(a)CH₂ O_(a)) intermediates. Further thermal activation of allyl alcohol on the surface yields propylene (CH₂CHCH₃), 1-propanol (CH₃CH₂CH₂OH), propanal (CH₃CH₂CHO), and combustion and dehydrogenation products (H₂O, H₂, and CO). Propylene desorbs from the surface at temperatures of around 270 K. Hydrogenation to the η³(C, C, O)-alkoxide intermediate leads to the production of propanal which desorbs from the surface around 320 K, while hydrogenation of the η²(C, C) allyl alcohol intermediate produces 1-propanol, which desorbs at around 310 K. The co-adsorption of hydrogen atoms on the surface enhances the formation of the saturated alcohol, while co-adsorption of oxygen enhances the formation of both the saturated alcohol and the saturated aldehydes.     

双能级系统中的光场驱动吸收特性和粒子布居调控

摘要：原子系统中的相干效应一直是当前科学研究的热点。本文在典型的双能级系统中引入光场激发能级之间粒子的相干跃迁,通过讨论光场开启后直到系统达到稳定的量子相干过程,分析系统从瞬态到达稳态的吸收特性和粒子布居特性,并进一步讨论通过改变光场强度对其特性进行的调控。     

Substituent effects on gas‐phase homolytic Fe–N bond energies of m‐G‐C6H4NHFe(CO)2(η5‐C5H5) and m‐G‐C6H4N(COMe)Fe(CO)2(η5‐C5H5) studied using density functional theory methods

One of the most fundamental properties in chemistry is the bond dissociation energy, the energy required to break a specific bond of a molecule. In this paper, the Fe–N homolytic bond dissociation energies [ΔH_homo(Fe–N)'s] of 2 series of (meta‐substituted anilinyl)dicarbonyl(η⁵‐cyclopentadienyl) iron [m‐G‐C₆H₄NHFp ( 1 )] and (meta‐substituted α‐acetylanilinyl)dicarbonyl(η⁵‐cyclopentadienyl) iron [m‐G‐C₆H₄N(COMe)Fp ( 2 )] were studied using density functional theory methods with large basis sets. In this study, Fp is (η⁵‐C₅H₅)Fe(CO)₂, and G is NO₂, CN, COMe, CO₂Me, CF₃, Br, Cl, F, H, Me, MeO, and NMe₂. The results show that Tao‐Perdew‐Staroverov‐Scuseria, Minnesota 2006, and Becke's power‐series ansatz from 1997 with dispersion corrections functionals can provide the best price/performance ratio and accurate predictions of ΔH_homo(Fe–N)'s. The ΔΔH_homo(Fe–N)'s ( 1 and 2 ) conform to the captodative principle. The polar effects of the meta‐substituents show the dominant role to the magnitudes of ΔΔH_homo(Fe–N)'s. σ_α· and σ_c· values for meta‐substituents are all related to polar effects. Spin‐delocalization effects of the meta‐substituents in ΔΔH_homo(Fe–N)'s are small but not necessarily zero. RE plays an important role in determining the net substituent effects on ΔH_homo(Fe–N)'s. Insight from this work may help the design of more effective catalytic processes.     

Electronic band structure of a type-II ’W’ quantum well calculated by an eight-band k·p model

In this paper, we present an investigation of type-II 'W' quantum wells for the InAs/Ga_1-xIn_xSb/AlSb family, where 'W' denotes the conduction profile of the material. We focus our attention on using the eight-band k?p model to calculate the band structures within the framework of finite element method. For the sake of clarity, the simulation in this paper is simplified and based on only one period---AlSb/InAs/Ga_1-xIn_xSb/InAs/AlSb. The obtained numerical results include the energy levels and wavefunctions of carriers. We discuss the variations of the electronic properties by changing several important parameters, such as the thickness of either InAs or Ga_1-xIn_xSb layer and the alloy composition in Ga_1-xIn_xSb separately. In the last part, in order to compare the eight-band k?p model, we recalculate the conduction bands of the 'W' structure using the one-band k?p model and then discuss the difference between the two results, showing that conduction bands are strongly coupled with valence bands in the narrow band gap structure. The in-plane energy dispersions, which illustrate the suppression of the Auger recombination process, are also obtained.     

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介绍了HL-2A装置上用于二级加热系统的PSM高压脉冲电源的反馈控制系统.该电源控制系统以DSP+FPGA作为控制核心,输出112路驱动脉冲,以此来控制112个IGBT的通断,包括了驱动、通信、计算、反馈等部分,使电源系统输出稳定高压.设计了远程通信系统,其中基于VB的上位机与控制系统之间采用CAN总线技术来实现电源系统的相关参数设定及传输.DSP与FPGA实现了计算、反馈等功能.完成了相关的代码编写与系统测试.实验测试结果表明,该控制系统实现了高压电源的稳定输出,满足了实验的需求.     

Study of radiation background at the north crossing point of the BEPCⅡ in collision mode

Understanding the radiation background at the north crossing point (NCP) in the tunnel of BEPCII is crucial for the performance safety of the High Purity Germanium (HPGe) detector, and in turn of great significance for long-term stable running of the energy measurement system. Therefore, as the first step, a NaI(Tl) detector is constructed to continuously measure the radiation level of photons as background for future experiments. Furthermore, gamma and neutron dosimeters are utilized to explore the radiation distribution in the vicinity of the NCP where the HPGe detector will be located. Synthesizing all obtained information, the shielding for neutron irradiation is studied based on model-dependent theoretical analysis.     

临界或超临界增长分数阶Schrodinger-Poisson方程正解的存在性

本文研究如下分数阶Schrodinger-Poisson方程{(-△)^su+Vx(u)+K(x)φu=f(u)+λ|u|^q-2ux∈R³,(-△)^tφ=K(x)u²,x∈R³其中S∈(3/4,1),t∈(0,1),f是在原点超线性无穷远次临界的连续非线性项,指数q≥2_s^*=6/3-2x.当λ>0充分小时,我们利用变分方法证明上述问题正解的存在性.本文的主要贡献是处理了超临界情形.     

Study of acoustic field modulation in the regenerator by double loudspeakers method

A model to modulate acoustic field in a regenerator of a thermoacoustic system by the double loudspeakers method is presented in this paper. The equations are derived for acoustic field modulation. They represent the relations among acoustic field (complex pressure p(0), complex velocity u(0), and acoustic impedance Z(0)), driving parameters of loudspeakers (voltage amplitude and its phase difference), and operating parameters involved in a matrix H (frequency, temperature of regenerator). The range of acoustic field is adjustable and limited by the maximal driving voltages of loudspeakers according to driving parameters. The range is simulated and analyzed in the amplitude-phase and complex coordinate planes for a given or variable H. The simulated results indicate that the range has its intrinsic characteristics. The expected acoustic field in a regenerator can be obtained feasibly by the modulation.     

单个飞秒激光作用下熔融石英的微爆阈值研究

对飞秒激光脉冲在透明介质中产生微爆的物理机制进行了研究,比较了长短激光脉冲的光击穿机制,基于Fokker-Planck方程建立了飞秒激光微爆模型,给出了飞秒激光脉冲在透明介质中产生微爆的阈值解析表达式.针对飞秒激光脉冲在熔石英介质中的微爆阈值进行了计算,得到的结果与实验结果基本相符.     

电容放电式脉冲励磁电源研究

 针对大型直线感应加速器单次工作的特点,研制了一种电容放电式脉冲励磁电源。该电源利用电容器的储能特性,取代常规电源的变压整流滤波部分,先对其以小电流恒流充电,然后再以大电流恒流放电来获得直线感应加速器励磁电流。对这种电源进行了理论分析和模拟计算,模拟结果与实验结果基本一致。实验结果表明：这种电源能够脉冲工作,同时输入功率大幅度降低,在输出电流500 A,持续时间0.3 s时,输入功率400 W,输出功率25 kW,电流稳定度0.2%, 谐波小, 电流纹波小,所用电容器100块左右(33 mF),经济上也可承受,是一种非常适合直线感应加速器的励磁电源。