DFT Study on the Thermodynamic Properties of Poly-bromine Carbazole

The molecular structures of 135 poly-bromine carbazole (PBCZs) compounds were fully optimized at the B3LYP/6-31G* level, and their thermodynamic properties at 98.15 K, 1.013 ×105 Pa were consequently obtained. Based on our isodesmic reaction, standard formation heat (ΔfH) and standard formation free energy (ΔfG) of PBCZs were calculated. Furthermore, the relationship between thermodynamic parameters and the position and number (NPBS) of Brsubstitution were also discussed. To our interest, a good dependence can be observed among entropy (S), ΔfH, ΔfG and NPBS. Ultimately, the theoretical stability order of isomers can be decided judging from the ΔfG value.     

三级四阶显式辛R-K-N格式的完全构造

s级p阶辛Runge-Kutta-Nystr\"om(R-K-N)方法的一种充要条件是用关于参数的非线性方程组来表示的,辛R-K-N格式的构造问题因而转化为该方程组的求解问题. 在一些特殊的限定条件下, 已有该方程组在s=3,p=4时的两组解,即得到了两个三级四阶显式辛格式. 对于s=3,p=4情形,基于吴方法,利用计算机代数系统Maple及软件包wsolve给出了对应的非线性方程组的全部解, 这样就构造了所有的三级四阶显式辛R-K-N格式, 并证明了三级四阶显式辛R-K-N方法所满足的条件方程有冗余. 数值实验结果显示出新的辛格式在一定的条件下有着较好的误差精度.     

MIMO在对流层散射中的性能分析

首先,研究了MIMO空时分组编码(STBC)在平坦衰落信道下的应用以及相应的信道估计技术,并通过计算机仿真分析了STBC的性能以及信道估计对其性能的影响;接着,针对对流层散射信道特性,建立对流层散射信道的MIMO信道模型;最后,采用SC-FDE技术对抗对流层散射信道具有的频率选择性衰落,并仿真了该系统的性能,为STBC在对流层散射中应用奠定了基础。     

Nonlinear Optical Properties of Novel Polymeric Rare Earth Phthalocyanine Studied Using Picosecond Z-Scan Technique

Three novel tri-dimensional phthalocyanine polymers, with lanthanum （LaPPc）, gadolinium （GdPPc） and ytterbium （YbPPc） as centric atoms, have been synthesized from a tetranuclear phthalonitrile. Third-order optical nonlinearities of these compounds in DMF solution are measured by a picosecond Z-sacn technique at 532 nm. It is found that all the compounds show reverse saturation absorption and nonlinear self-focus refraction effect. The second-order molecular hyperpolarizabilities are calculated to be 1.82×10^-23, 1.48×10^-23 and 1.45×10^-23 esu for LaPPc, GdPPc and YbPPc, respectively. The differences among their nonlinear optical properties are attributed to the special tri-dimensional structure and the variation in rare earth atoms.     

基于有理Bézier曲面任意光滑凸体的雷达散射截面

给出一种求有理Bézier曲面的偏导矢有效算法,对处于光学区的光滑凸目标,通过其上的型值点,用有理Bézier曲面来拟合此目标,并根据光学区物体的散射特点,由拟合出的数据求出此目标各点处沿两参数方向曲面曲线的法曲率及单位外法向量,对于任意方向的雷达波,得出一个用几何光学法求此目标的雷达散射截面(RCS)的方法.     

一体式可再生燃料电池双功能氧催化剂的研究进展

双功能氧催化剂的催化活性及稳定性是决定一体式可再生燃料电池能否高效运作的关键因素之一。得益于分别对于氧还原及氧析出反应特定中间产物适当的结合能，铂与铱、钌及其氧化物所制成的贵金属催化剂常被应用于一体式可再生燃料电池中作为双功能氧催化剂。同时，近年来对于非铂族双功能氧催化剂的研究也取得了较大进展。本篇综述从一体式可再生燃料电池中氧还原及氧析出反应的作用机理出发，首先着重对传统铂基双功能催化剂的构效关系进行了总结，其次介绍了钙钛矿型、尖晶石型氧化物、非金属等新型双功能氧催化剂的发展趋势。此外，本文对于该研究领域所存在的限制条件和发展路线也进行了总结与展望。