锰配合物催化CO2加氢生成甲酸的理论研究

采用密度泛函理论(DFT)对锰配合物催化二氧化碳加氢生成甲酸的反应进行了理论研究. 整个催化循环主要包括氢气活化和二氧化碳氢化2个阶段. 计算结果表明, 甲酸的参与明显降低了氢气活化的反应能垒; 二氧化碳的氢化过程遵循外层机理并且氢转移是分步进行的, 决速步骤为氢负离子的转移过程, 自由能垒为21.0 kJ/mol. 对配合物中硫原子上的取代基R进行了调变, 研究结果表明, 当R为吸电子基团时能降低氢气裂解和二氧化碳氢化过程中质子转移的能垒, 而当R为推电子基团时有利于氢负离子的转移,当R=CF₃时整个反应的能量跨度(80.4 kJ/mol)最小.     

MoS_2 saturable absorber prepared by chemical vapor deposition method for nonlinear control in Q-switching fiber laser

Due to the remarkable carrier mobility and nonlinear characteristic,MoS_2 is considered to be a powerful competitor as an effective optical modulated material in fiber lasers.In this paper,the Moare prepared by the chemical vapor deposition method to guarantee the high quality of the crystal lattice and uniform thickness.The transfer of the films to microfiber and the operation of gold plated films ensure there is no heat-resistant damage and anti-oxidation.The modulation depth of the prepared integrated microfiber-Moabsorber is 11.07%.When the microfiber-Mo S_2 saturable absorber is used as a light modulator in the Q-switching fiber laser,the stable pulse train with a pulse duration of 888 ns at 1530.9 nm is obtained.The ultimate output power and pulse energy of output pulses are 18.8 mW and 88 nJ,respectively.The signal-to-noise ratio up to 60 dB indicates the good stability of the laser.This work demonstrates that the Moabsorber prepared by the chemical vapor deposition method can serve as an effective nonlinear control device for the Q-switching fiber laser.     

CH2O+O[3P]→CHO+OH反应途径和变分速率常数

采用QCISD/6-311G[d,p]从头算方法,优化了吸氢反应CH2O+O[3P]→CHO+OH的反应物、过渡态和产物的几何结构,并用QCISD(t,full)/6-311G**//QCISD/6-311G**方法对各驻点进行了单点校正,得出正逆反应的活化位垒分别为38.86kJ@mol-1和67.23kJ@mol-1.IRC(内禀反应坐标)分析指出,该反应是一个C-H键断裂和H-O键生成协同进行的反应,而且在反应途径上存在一个引导反应进行的振动模式,其引导反应进行s区间为-0.4～0.75(amu)1/2.在1300～2270K温度范围内运用改进的变分过渡态理论(ICVT),计算了反应速率常数,与实验结果相当一致.     

煤加压转化过程中煤焦结构及煤灰矿物相演变规律

利用高温高压管式炉结合X射线衍射仪（XRD）和傅里叶红外光谱分析（FT-IR）研究了不同压力下（0.1-6 MPa）热解煤焦矿物相和碳微晶结构以及燃尽煤灰矿物相的演变规律。结果表明,在矿物相转化上,压力的升高对煤焦矿物相种类影响较小;在微晶结构上,温度和压力的升高使得焦炭的芳香层片堆叠高度变大,石墨化程度加深;在官能团特征上,压力对于煤焦中有机官能团结构的影响有限。压力变化对煤灰中主要矿物相种类的影响较小,但对其相对含量有一定影响,主要原因是不同压力下煤粉着火机理的转变造成燃烧温度有所不同;温度对煤灰物相转化的影响相较于压力更显著。     

单笼形水分子簇中心水分子对类型关系

随机产生单笼形水分子簇(H2O)n(n=8~36),经分类统计后发现,在笼形水分子簇中,其1221,1212,2121和2112四类氢键的个数与水分子和氢键总数之间有定量关系,且1212类氢键的个数与2121类的氢键始终相等.如果笼形水分子簇中某一类氢键数已知,则它的其余三类氢键的个数也随即确定.     

溶胶-凝胶法制备Nd:GGG透明陶瓷纳米粉体

溶胶-凝胶法制备出Nd3+∶Gd3Ga5O12(Nd:GGG)透明陶瓷纳米粉体.以TG-DTA、红外光谱、XRD、TEM、电子衍射和电子能谱等测试手段,对前驱体及烧成粉体的结构和形貌进行了研究.结果表明,Nd∶GGG超细粉体的最佳烧成温度为1000℃,粉体样品粒度小、粒径均匀,在70～100nm之间.     

Enhancing low-field magnetoresistance of La0.67Ca0.33MnO3 films deposited on anodized aluminium-oxide membranes

In this paper we report a new method to fabricate nanostructured films, La0.67Ca0.33MnO3 （LCMO） nanostructured films have been fabricated by using pulsed electron beam deposition （PED） on anodized aluminium oxide （AAO） membranes, The magnetic and electronic transport properties are investigated by using the Quantum Design physics properties measurement system （PPMS） and magnetic properties measurement system （MPMS）. The resistance peak temperature （Tp） is about 85 K and the Curie temperature （To） is about 250 K for the LCMO film on an AAO membrane with a pore diameter of 20nm. Large magnetoresistance ratio （MR） is observed near Tp. The MR is as high as 85% under 1 T magnetic field. The great enhancement of MR at low magnetic fields could be attributed to the lattice distortion and the grain boundary that are induced by the nanopores on the AAO membrane.     

从高中物理课选修情况看执行大学物理课程教学基本要求的意义

介绍在北京邮电大学新生中进行高中物理课程选修情况的调查统计结果,从中可以看到大学物理课程执行《非物理类理工学科大学物理课程教学基本要求》的必要性.     

色散渐变光纤中相移控制研究

相移控制能有效的避免孤子间的相互作用.通过利用符号计算和双线性方法,本文解析研究用于描述色散渐变光纤传输特点的非线性Schr?dinger方程,并得到该方程的双孤子解.基于所得到的双孤子解,通过研究发现,当色散渐变光纤中的群速度色散呈Gauss型变化时,可以利用该类光纤实现孤子相移控制,从而避免孤子相互作用,提高光通信系统中信号传输质量.此外,本文还将讨论色散渐变光纤中各类参数对相移控制的影响.本文结论还有助于逻辑门和全光开光的研究.     

Periodic solitons in dispersion decreasing fibers with a cosine profile

Periodic solitons are studied in dispersion decreasing fibers with a cosine profile. The variable-coefficient nonlinear Schr¨odinger equation, which can be used to describe the propagation of solitons, is investigated analytically. Analytic soliton solutions for this equation are derived with the Hirota’s bilinear method. Using the soliton solutions, we obtain periodic solitons, and analyze the soliton characteristics. Influences of physical parameters on periodic solitons are discussed. The presented results can be used in optical communication systems and fiber lasers.