乙基橙与α,β,γ-环糊精包结物诱导圆二色性的研究

本文研究了乙基橙(EO)α、β、γ、环糊精(CD~x)包结物的诱导圆二色性(ICD)。用Kirkwood偶合振动模型探讨了包结物的包结形式都为轴向包结。然后利用Job连续变量作图法确定了其络合比, 即a-CDx/EO=1:1,βCDx(γ-CDx)/EO=2:1、1:1。     

不同能量的氦原子与同位素分子H2(D2，T2)碰撞分波截面的理论计算

用Tang-Toennies势模型和密耦近似方法计算了不同能量下惰性气体原子He与H₂及其同位素D₂，T₂替代碰撞体系的振转激发碰撞截面. 通过分析He-H₂(D₂，T₂)各碰撞体系分波截面的差异，总结出在H₂分子的对称同位素替代情形下He-H₂(D₂，T₂)碰撞体系分波截面随量子数和体系     

氦同位素原子与钠分子碰撞转动激发积分散射截面的理论计算

多体刚性椭球模型是一种比较精确的描述氦原子与钠分子碰撞的理论模型.本文用多体刚性椭球模型计算了不同能量下He的同位素原子3He,4He,7He,10He与Na2分子碰撞的转动激发积分散射截面,表明增加椭球等势面个数可以得到更准确的转动激发积分散射截面;总结出3He,4He,7He,10He-Na2碰撞体系转动激发积分散射截面随相对入射能量和体系约化质量变化的规律;讨论了相对入射能量为100meV时,相互作用势的不同区域对4He-Na2碰撞体系转动激发积分散射截面的影响情况.     

Theoretical calculation of the partial cross section for first vibrational excitation in He-H2（D2,T2） collisions

In this paper, close-coupling method was applied to the He-H2 （D2,T2） system, and the first vibrational excitation cross sections of ＇00-10, 00-12, 00-14, 00-16＇ at different incident energy have been calculated. By analyzing the ditferences of these partial wave cross sections, this paper have obtained the change rules of the partial wave cross sections with increases of quantum number, and with change of reduced mass of system. Based on the calculation, influence on the partial wave cross sections brought by the variations in the reduced mass of systems and in the relative kinetic energy of incident atoms is discussed.[第一段]     

Be-composition effect on structure, electronic and optical properties of BexZn1-xO alloys

This paper carries out first principles calculation of the structure,electronic and optical properties of Be x Zn 1 x O alloys based on the density-functional theory for the compositions x = 0.0,0.25,0.5,0.75,1.0.The lattice constants deviations of alloys obey Vegard’s law well.The Be x Zn 1 x O alloys have the direct band gap(Γ-Γ) character,and the bowing coefficients are less than the available theoretical values.Moreover,it investigates in detail the optical properties(dielectric functions,absorption spectrum and refractive index) of these ternary mixed crystals.The obtained results agree well with the available theoretical and experimental values.     

Fe和Ni共掺杂ZnO的电子结构和光学性质

基于密度泛函理论的第一性原理研究Fe,Ni单掺杂和(Fe,Ni)共掺杂纤锌矿型ZnO的能带结构、电子态密度分布、介电函数、光学吸收系数,分析了掺杂后电子结构与光学性质的变化.计算结果表明：掺杂体系的费米能级附近电子态密度主要来源于Fe 3d,Ni 3d态电子的贡献;与纯净ZnO相比,Fe,Ni单掺杂和(Fe,Ni)共掺杂ZnO的介电函数虚部均在0.46eV左右出现了一个新峰;Fe,Ni单掺杂和共掺杂ZnO的吸收光谱均发生明显的红移,并都在1.3eV处出现较强吸收峰.结合他人的计算和实验结果,给出了定性的讨 关键词： 氧化锌 掺杂 第一性原理 光学性质     

过渡金属掺杂ZnO的电子结构和光学性质

利用基于密度泛涵理论的超软赝势法(USPP)，结合局域密度近似(LDA)，对过渡族金属离子掺杂的纤锌矿型ZnO做第一性原理计算，得到了它的平衡晶格常数、结合能、电子态密度分布、能带结构、介电函数、光学吸收系数等性质，详细讨论了掺杂后ZnO化合物的电子结构及成键情况，并结合实验结果定性分析了掺杂后光学性质的变化. 关键词： 氧化锌 掺杂 第一性原理 光学性质     

Effect of Co substitution for Ni on the microstructure and electrochemical properties of La-R-Mg-Ni-based hydrogen storage alloys

Hydrogen storage alloys La_0.63Gd_0.2?Mg_0.17Ni_3.35?x Co _x Al_0.15 (x?=?0, 0.1, 0.3, 0.5, 1.0, 1.5, 2.0) were prepared by induction melting followed by annealing treatment in argon atmosphere. The electrochemical properties of La_0.63Gd_0.2?Mg_0.17Ni_3.35?x Co _x Al_0.15 (x?=?0, 0.1, 0.3, 0.5, 1.0, 1.5, 2.0) alloy electrodes depended on the alloy structure type. XRD patterns and EPMA showed that the alloys consisted of Ce₂Ni₇-type (Gd₂Co₇-type), CaCu₅-type, Pr₅Co₁₉-type, and PuNi₃-type phase structure. Pr₅Co₁₉-type and Ce₂Ni₇-type phase increased with the increase of Co content x. However, CaCu₅-type phase firstly decreased then increased as Co content increased. Rietveld analysis showed that the c-axis lattice parameters and cell volumes of the component phases increased with increasing Co content. The electrochemical measurements showed that as the Co content increased, the maximum discharge capacity and the cyclic stability of the annealed alloys both first increased and then decreased. The La_0.63Gd_0.2?Mg_0.17Ni_3.05Co_0.3Al_0.15 alloy electrode exhibited the maximum discharge capacity (392.92 mAh/g), and La_0.63Gd_0.2?Mg_0.17Ni_1.85Co_1.5Al_0.15 alloy electrode showed the best cyclic stability (S₁₀₀?=?96.1 %). The electrochemical kinetics studies indicate that La_0.63Gd_0.2?Mg_0.17Ni_1.85Co_1.5Al_0.15 exhibited a higher rate dischargeability (HRD₉₀₀?=?86.3 %). Electrochemical analyses showed that the control process of alloy electrode reaction is charge-transfer rate in surface film of alloy.     

氟比洛芬酯对子痫前期患者剖宫产术后静脉自控镇痛疗效观察

目的 观察氟比洛芬酯复合丁丙诺啡和单用丁丙诺啡对子痫前期患者剖宫产术后静脉自控镇痛（PCIA）的临床效果和 应用价值。方法 选择90例ASAⅠ～Ⅱ级在腰硬联合麻醉下行子痫前期剖宫产术患者,按随机数字表法分为A组（胎儿娩出后氟比洛芬酯+术后丁丙诺啡PCIA）、B 组（术后氟比洛芬酯+丁丙诺啡PCIA）和C 组（术后丁丙诺啡PCIA）,每组30例。观察并记录患者术后1、2、4、12、24h 视觉模拟评分（VAS）、Ramassay镇静评分,平均动脉压（MAP）、心率（HR）及术后恶心、呕吐、嗜睡、皮肤瘙痒等不良反应发生情况,分别于麻醉前、术后4、12 和24h抽取静脉血,检测血清肾上腺素、去甲肾上腺素、多巴胺、血浆儿茶酚胺和内皮素的水平。结果 A 组和B组患者术后各时点VAS 评分均明显低于C组（P＜0.05）,A 组和B 组各时点Ramsay 镇静评分均明显高于C组（P＜0.05）;A 组和B 组术后各时点MAP 和HR 均明显低于C 组（P＜0.05）;术后24h 内PCIA 按压次数A 组和B 组明显低于C组（P＜0.05）;A 组和B 组术后各时点血清肾上腺素、去甲肾上腺素、多巴胺和内皮素水平均明显低于C 组（均P＜0.05）;A 组术后4h 内皮素水平明显低于B 组（P＜0.05）;A 组和B 组头晕、嗜睡、恶心、呕吐发生率均低于C 组（均P＜0.05）。结论 氟比洛芬酯能有效抑制术后应激,镇痛效果好且不良反应少,在胎儿娩出后应用氟比洛芬酯并结合术后丁丙诺啡进行PCIA更适合用于子痫前期剖宫产术后患者术后镇痛。     

单斜与锐钛矿双晶相TiO2/MWNTs复合材料的制备及其可见光光催化活性

以超强耐酸碱的表面活性剂-丁基封端脂肪醇聚氧乙烯醚作为晶型调节剂,利用钛酸丁酯和氢氧化钠的水热反应制备了单斜相与锐钛矿相双晶相TiO₂/多壁碳纳米管(简称MWNTs)复合材料,并考察了复合材料的可见光光催化活性。结果显示:MWNTs的加入可调控TiO₂的晶相组成,增强TiO₂的光催化活性,其中含5%MWNTs的样品具有较高的催化降解效率;随煅烧温度的升高,样品的光催化活性大幅提升。其机理归因于(1)促进单斜相和锐钛矿相双晶相结构的形成;(2)碳纳米管优良的导电作用及碳纳米管/TiO₂间的异质结效应;(3)高温下碳纳米管分解产生的碳元素掺杂作用。