质子化丙酮分子团簇的结构和振动光谱

用密度泛函B3LYP/ 6 3 1G(d)方法 ,对质子化丙酮分子团簇 (CH3COCH3) nH+ (n =1～ 7)弱相互作用体系进行了全自由度能量梯度优化 ,得到了该系列团簇的稳定结构及其对应的体系能量 .通过对构型的分析得出了质子化丙酮分子团簇 (CH3COCH3) nH+ (n =1～ 7)的生长规律 .计算了中性丙酮分子团簇体系的质子亲合能并总结出其变化趋势 .分析讨论了质子化团簇的红外振动光谱 ,发现质子化团簇的振动光谱普遍较中性环型团簇的振动光谱复杂 ,最强的振动峰来源于质子在溶剂壳中两个氧原子之间的振动 ,而且随着团簇尺寸的增加羰基的伸缩振动峰的数目也随之增多     

溃坝问题的间断有限元方法

本文研究90年代初提出的Runge-Kutta间断Galerkin有限元方法，给出该方法的精度分析，通过经典算例验证该方法处理间断问题、捕捉锐利波形的能力，并将其推广到求解浅水问题．针对坝底无摩擦，无坡度的理想情形进行讨论，给出方溃坝和圆溃坝问题的数值模拟结果．     

藻类植物中钙、镁、铁、锰、铜和锌含量分析

本文采用火焰原子吸收光谱法测定了七种藻类植物中钙 ,镁 ,铁 ,锰 ,铜 ,锌六种元素的含量。结果表明 ,藻类植物中含有较丰富的钙 ,镁 ,铁 ,锰 ,锌元素 ,其含量由大到小顺序为Ca >Mg >Fe >Zn >Mn >Cu ,尤以钙的含量最为丰富 ,铜含量较少。本实验结果为探讨藻类植物作为资源开发利用提供了有用数据。     

Synthesis and adsorption properties of gold nanoparticles within pores of surface‐functional porous polymer microspheres

Mesoporous polymer microspheres with gold (Au) nanoparticles inside their pores were prepared considering their surface functionality and porosity. The Au/polymer composite microspheres prepared were characterized by transmission electron microscope (TEM), X‐ray diffraction (XRD), and Brunauer–Emmett–Teller (BET) techniques. The results showed that the adsorption of Au nanoparticles could be increased by imparting the pore structure and surface‐functional groups into the supporting polymer microspheres (in this study, poly (ethylene glycol dimethacrylate‐co‐acrylonitrile) and poly (EGDMA‐co‐AN) system). Above all, from this study, it was established that the porosity of the polymer microspheres is the most important factor that determines the distribution and adsorption amount of face‐centered cubic (fcc) Au nanoparticles in the final products. Our study showed that the continuous adsorption of Au nanoparticles with the aid of the large surface area and surface interaction sites formed more favorably the Au/polymer composite microspheres. The BET measurements of Au/poly(EGDMA‐co‐AN) composite microspheres reveals that the adsorption of Au nanoparticles into the pores kept the pore structure intact and made it more porous. © 2004 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 42: 5627–5635, 2004     

高阶线性微分方程的解及其解的导数的不动点

研究了复域齐次和非齐次线性微分方程的解及其解的导数的不动点与超级问题,得到了整函数系数的齐次和非齐次线性微分方程的解及其解的导数的不动点的两个结果,所得结果推广了一些相关结果.     

深能级杂质对光导半导体开关非线性特性的影响

建立了非线性GaAs光导开关深能级杂质瞬态模型的基本方程,获得了与实验现象定性吻合的电流输出,给出了平均载流子随时间演化的情况.分析结果表明,在考虑了深能级杂质的俘获、发射和碰撞电离后,有可能对非线性光导开关中发生的一系列现象做出解释,进一步的仔细分析将对非线性光导开关的设计和制作提供理论指导.     

FORWARD-BACKWARD STOCHASTIC DIFFERENTIAL EQUATIONS WITH STOPPING TIME

The existence and uniqueness results of fully coupled forward-backward stochastic differential equations with stopping time (unbounded) is obtained. One kind of comparison theorem for this kind of equations is also proved.     

锂锰尖晶石红外光谱的研究

本文对锂锰尖晶石的红外光谱进行了研究。由于锂锰尖晶石的晶体结构属于Fd3m空间群,锂离子占据四面体空隙(8a位置),锰离子占据八面体空隙(16d位置)。根据群论的知识,对锂锰尖晶石晶体中离子的振动方式与红外活性之间的内在关系进行了讨论。并列出了锂锰尖晶石的红外光谱实验数据。通过理论分析,我们推断:位于618.6和501.5cm~(-1)的红外吸收带分别来源于Mn(Ⅳ)-O和Mn(Ⅲ)-O键在晶体中的不对称伸缩振动(单元为Mn(Ⅳ)O_6和Mn(Ⅲ)O_6八面体),位于1124cm~(-1)的弱红外吸收带来源于Li-O键的不对称伸缩(单元为LiO_4四面体)。还有一些低于400cm~(-1)的可能吸收带在400～4000cm~(-1)范围内未能检测到。这一结论的可靠性通过锂锰尖晶石和掺杂的锂锰尖晶石的红外光谱实验数据得到证实。     

Ag-Bi高温超导线材转变温度的测量

介绍了 Bi系银包套高温超导线材的电阻温度特性 ,用测电阻和电磁感应两种方法分别测量了材料的超导转变温度 ,电磁感应法测量曲线上台阶的出现表明材料中 Bi(2 2 2 3)和 Bi(2 2 12 )两相的存在。     

SYNTHESIS OF LIGHT OLEFINS FROM SYNGAS VIA DIMETHYLETHR——A NEW TECHNIQUE PROCESS

A new route named as SDTO method for the synthesis of lightolefins from syngas has been proposed.That is to convert syngas todimethylether and then to convert dimethylether to light olefins.The catalystsfor the two conversion reactions have been developed.For the first reaction,the catulySt was synthesized by the combination of methanol synthesis catalystwith γ-Al_2O_3or zeolites which possesses both metallic and acidic functions.Thecatalyst for the second reaction was modified SAPO-34 molecular sieve.Thevariables of the reactions have also been investigated.The results from theserial connection of the two conversion steps without any separation show thatthe yield of C_2~-C_4~- olefins Could be>100g/(m~3 syngas).