Investigation of the local structure variance of water molecules in laser-induced thermal desorption process

This paper presents the use of molecular dynamics simulation in the study of laser-induced thermal desorption (LITD) of water molecules adjacent to a laser-heated Au substrate. The local structure of the water molecules is investigated by considering the densities of the oxygen and hydrogen atoms, the average number of neighbors, n_NN, and the average number of H-bonds, n_HB. At an equilibrium temperature of 300 K, the simulation results show that three adsorption water layers are formed in the immediate vicinity of the Au surface, and that each four-fold hollow site on the uppermost Au(0 0 1) surface is occupied by a single water molecule. Following laser-induced heating of the Au substrate with a sub-picosecond laser pulse of 350 fs, the substrate temperature increases to 1000 K. This causes a gradual heating of the adjacent water film, which is accompanied by a decrease in the values of n_NN and n_HB. Hence, it can be concluded that an increase in the water film temperature destroys the hydrogen-bonding network throughout the water film. Although the maximum local temperature of the water film occurs in the region immediately adjacent to the Au substrate, it is determined that the attractive energy between the Au atoms and the water molecules in this region causes the water molecules to aggregate together to form three-dimensional water clusters. Furthermore, this energy prevents the hydrogen bonds in this region from breaking apart as violently as those within the phase explosion region. Finally, it is observed that the phase explosion phenomenon occurs in the region of the water film where the values of n_NN and n_HB are at a minimum.     

纳米Fe3 O4 颗粒的正电子湮没谱学研究

测量了磁性纳米Fe₃O₄颗粒的X射线衍射谱(XRD)、正电子湮没寿命谱(PALS)和符合多普勒展宽谱(CDBS),研究了不同压力和退火温度对磁性纳米Fe₃O₄颗粒物相、电子结构、缺陷及电子动量分布等的影响. XRD,PALS,CDBS测量结果表明:纳米Fe₃O₄颗粒的缺陷浓度随压力的增加而增大,但物相和缺陷类型并未发生变化;磁性纳米Fe₃O_{4< 关键词： 正电子 3}O₄')" href="#">Fe₃O₄ 寿命谱 多普勒展宽谱     

Fast Si magic-angle-spinning NMR acquisitions by RAPT-CP Al → Si polarization transfer

Using enhancement of the ²⁷Al central-transition magnetization by applying RAPT prior to ²⁷Al → ²⁹Si cross-polarization, we demonstrate fast acquisition of ²⁹Si one-dimensional MAS and two-dimensional ²⁷Al–²⁹Si HETCOR spectra on a new sialon phase Ba₂Al₃Si₉N₁₃O₅.     

Nanosecond-time-resolved infrared spectroscopic study of fast relaxation kinetics of protein folding by means of laser-induced temperature-jump

Elucidating the initial kinetics of folding pathways is critical to the understanding of the protein folding mechanism. Transient infrared spectroscopy has proved a powerful tool to probe the folding kinetics. Herein we report the construction of a nanosecond laser-induced temperature-jump （T-jump） technique coupled to a nanosecond timeresolved transient mid-infrared （mid-IR） spectrometer system capable of investigating the protein folding kinetics with a temporal resolution of 50 ns after deconvolution of the instrumental response function. The mid-IR source is a liquid N2 cooled CO laser covering a spectral range of 5.0μm （2000 cm^-1）-6.5μm （1540 cm^-1）. The heating pulse was generated by a high pressure H2 Raman shifter at wavelength of 1.9μm. The maximum temperature-jump could reach as high as 26±1℃. The fast folding/unfolding dynamics of cytochrome C was investigated by the constructed system, providing an example.     

A field method for integrating the equations of motion of mechanico--electrical coupling dynamical systems

A field method for integrating the equations of motion for mechanico-electrical coupling dynamical systems is studied. Two examples in mechanico-electrical engineering are given to illustrate this method.     

MgO/NaY催化剂上葡萄糖水中异构制取果糖的研究

The MgO/NaY catalysts prepared by impregnation method were used for the conversion of glucose to fructose in water medium.The effects of MgO loading,reaction temperature,glucose concentration and reaction time on the catalytic performance for the reaction were studied.The activity testing results indicated that fructose could be generated effectively by controlling the components of the catalyst and reaction conditions.The maximal fructose yield of 33.8% with the selectivity of 67.3% was achieved over the 10% MgO/NaY catalyst at 100 ℃ for 2 h.Moreover,the catalysts were characterized by XRD,BET,and CO₂-TPD techniques.The structural property of NaY with higher surface area facilitated glucose conversion,and the modulated basicity of the catalyst with MgO addition contributed to the formation of fructose in the tautomerization of aldose to ketose.     

基于微通道板的中子探测器γ射线灵敏度

研制了一种基于微通道板的超快脉冲中子探测器,对其γ射线灵敏度进行了理论和实验研究。建立了探测器的γ射线灵敏度理论计算模型,利用蒙特卡罗方法模拟计算了不同能量γ射线在不同厚度聚乙烯靶中产生的出射电子能谱和出射角度分布,并结合经验公式计算了单个电子在微通道板(MCP)孔道中产生的二次电子产额,最后得到了探测器的γ射线灵敏度,结果表明当聚乙烯靶厚度大于某一值时,γ射线灵敏度基本相同。利用西北核技术研究所的标准γ射线放射源对探测器的γ射线灵敏度进行了实验标定,实验结果与理论计算结果一致。     

有源介观LC电路的量子涨落

本文利用含时微扰论,研究了电源幅值较小时介观LC电路中电荷与电流的量子涨落。在确定的温度下,系统将处在混合态,进一步得到有限温度下含源介观LC电路的量子涨落。研究表明有源介观LC电路的量子涨落不仅与电路参数有关,还与时间和温度有关。     

高压环境下1.58μm波段CO2吸收光谱特性分析

高压气体吸收光谱特性的研究是可调谐半导体激光吸收光谱技术应用于爆轰发动机等高压燃烧环境的重要基础.为了解气体吸收光谱随压力的变化规律特别是在高压下的吸收光谱特性,本文以CO₂为气体介质对其在高压环境下近红外波段1.58μm处的吸收光谱进行了理论分析与试验研究,并给出一种高压气体浓度的计算方法.在1—10.13×10⁵Pa压力环境下,对1.58μm处CO₂吸收光谱进行了数值模拟,搭建了高压环境气体在线测量试验系统,对CO₂在波段1578.1—1579.7 nm的吸收光谱进行了试验测量.利用线性回归拟合将试验所得光谱吸收率与模拟吸收率进行对比,对高压环境下气体浓度进行了计算.结果表明,试验所得吸收光谱与数值模拟结果相吻合,1—10.13×10⁵Pa压力环境下利用线性拟合寻优法计算气体浓度最大误差为5.5%,平均误差2.6%.