外电场下一氟代甲烷的激发与光谱性质研究

采用密度泛函B3LYP方法在6-31G(d,p)基组水平上,优化了不同外电场下CH3F分子的基态稳定构型、电偶极矩和分子的总能量,并分析了CH3F分子从HOMO-2到LUMO+2轨道的能量变化,然后利用杂化CIS-DFT方法在同样的基组下计算了外电场下CH3F分子的前9个激发态的激发能、波长和振子强度,结果表明,在没有外电场的条件下,CH3F分子只有一个激发态不能够激发,从基态跃迁到第5激发态.在有外电场的作用下,总能量随外电场的增加先增加后减少,偶极矩随外电场的增加先减小后增大,其前线轨道的能量随外电场的增加变化不明显.另外,外电场对CH3F分子的激发波长也产生了一定影响.     

伯努利方程的解法探讨

针对部分学生学习常微分方程难的特点,以伯努利方程为例,分别给出了伯努利方程在变量分离法、常数变易法、积分因子法、变量替换法下的通解公式和求解条件,并且通过实例验证了上述解法的实用性和高效性。     

Effect of Mg substitution for La on microstructure, hydrogen storage and electrochemical properties of La1−xMgxNi3.5 (x=0.20, 0.23, 0.25 at%) alloys

The effect of Mg substitution for La on microstructure, hydrogen storage and electrochemical properties of the annealed La_(1-x) Mg_x Ni_3.5(x=0.20, 0.23, 0.25 at%) alloys have been studied. All the samples were mainly composed of(LaMg)_2Ni_7,(LaMg)Ni_3, and LaNi_5 phases. Mg substitution for La changed the phase abundance, but did not change the constitution of all phases, which is con fi rmed by the results of backscattered SEM images and EDS analysis. The P–C isotherms indicated that the La_(1-x) Mg_x Ni_3.5alloys reversibly absorbed and desorbed hydrogen smoothly at 298 K. The hydrogen absorption cyclic stabilities of La_(1-x) Mg_x Ni_3.5alloy after 5 hydrogen absorption/desorption cycles reached the maximum values of91.9% and 96.0% at 298 K and 323 K, respectively. The hydrogen desorption capacity and plateau pressure for the La_(1-x) Mg_x Ni_3.5alloy reached the maximum values of 1.055 H/M and 0.074 MPa, respectively. The desorption capacities of La_(1-x) Mg_x Ni_3.5reached 0.193 H/M and 0.565 H/M in the fi rst minute at 298 K and 323 K, respectively. Electrochemical property measurement indicated that La_(1-x) Mg_x Ni_3.5(x=0.20,0.23, 0.25 at%) alloys possessed excellent activation capability and were completely activated within3 cycles. Discharge capacities of La_(1-x) Mg_x Ni_3.5alloys reached 378.2 m A h/g(x = 0.20 at%), 342.7 m A h/g(x = 0.23 at%), and 369.6 m A h/g(x = 0.25 at%), respectively. Moreover, energy density of La_(1-x) Mg_x Ni_3.5alloy was much larger than that of La_0.80Mg_0.20Ni_3.5 alloy and nearly approaches the maximum value of La0.75Mg0.25Ni3.5. Thus, the La_(1-x) Mg_x Ni_3.5alloy exhibits optimum comprehensive properties of hydrogen storage and electrochemistry.     

二元一次不定方程的变量替换求解方法及其计算复杂度分析

对运用变量替换法求解二元一次不定方程的过程作一般化处理,得到其通解公式和特解计算公式,并证明了所得结果与运用辗转相除法所得的经典结论相一致;进一步通过计算复杂度的估计,得出两种解法计算量相当的结论。     

Microstructure characterization and hydrogen storage properties study of Mg2Ni0.92M0.08 (M = Ti, V, Fe or Si) alloys

In the present study Mg_2Ni-type compounds alloyed independently with Ti,V,Fe and Si were successfully prepared by wet-milling followed by sintering.Although these alloyed Mg_2Ni compounds exhibited a similar hydrogen storage mechanism as that of pure Mg_2Ni,the dissolution of Ti,V or Fe into the Mg_2NiH_4lattice had a considerable catalytic effect on hydrogen desorption from additional MgH_2.The further structure investigations clearly indicated that the substitution of Ti for Ni could suppress the formation of the micro-twined low-temperature phase(LT2)and promote the formation of the high-temperature phase(HT),thus resulting in remarkably improved hydrogen desorption kinetics for the Mg_2Ni_(0.92)Ti_(0.08)–H system.     

《春秋左传》中"无(有)以"

从句型变换的角度来看,位于动词前和句末的两种“无(有)以”结构,它们二者因在句中所处的位置不同而产生了分化。     

Coupled isomorphic substitution and exsolution of pyroxene,rutile, apatite and quartz in supersilicic garnet

Dissolution of pyroxene in garnet at ultrahigh pressures produces supersilicie garnet with the coupled substitutions of Si^Ⅵ M^Ⅵ= A^Ⅵ A^Ⅵ and Si^Ⅵ Na^Ⅷ=A^Ⅵ M^Ⅷ,which are enhanced by rising pressure. The supersilicic garnet and exsolution of pyroxene, rutile, apatite and quartz in garnet during decompression were found in natural rocks,pointing to the importance in studying mantle-derived rocks and ultrahigh pressure metamorphism related to plate deep subduction. Ti, P, K and H2O enters garnet via the substitutions of Ti = Si, P^Ⅵ Na^Ⅷ = Si^Ⅵ CaⅧ, Si^Ⅵ K^Ⅷ = AI^Ⅵ M^Ⅷ, and [(OH)4]^4- = [SiO4]^4- or [4H]^4 = Si^4 respectively. The possible entering of Eskola pyroxene component M0.5AlSi2O6 in clinopyroxene, together with the common pyroxene component M2Si2O6, into garnet can lead to the presence of the substitution of Si^Ⅵ 0.5□^Ⅷ= A^Ⅵ 0.5M^Ⅷ in garnet structure, which plays a key role in the exsolution of rntile, apatite and quartz in garnet. Two new breakdown reactions are thus proposed on the basis of the new coupled substitution, which can be regarded as a theoretical model for the exsolntion of the 3 minerals in garnet. The real exsolution may be a combination of several breakdown reactions.     

有关亲核取代反应和β—消去反应的教学思考

卤代烃化学性质的教学是该章节的重点和难点.从基本概念入手,通过对两类反应机理和影响因素的讲解,可以让学生较为轻松地突破难点,将α—C设计在一个假想平面上讲解亲核取代和消去反应机理,方便学生对亲核取代和消去反应机理和有关立体化学的理解和掌握.     

基于服务簇的Web服务绑定方法

针对较大粒度服务簇的服务绑定效率优化问题,提出了一种Web服务绑定方法。通过改进服务簇的逻辑Petri网模型,量化服务参数集,缩小相似度计算总量,只需对用户需求参数和服务参数进行运算,计算复杂度为O(km),提高了服务发现效率;给出服务绑定的动态替换方法,匹配服务过程无需查找本体树,能够提高运算效率;解决了网络环境的变化造成的服务响应失效问题,提高服务响应的自适应性。     

新的三类Abel型微分方程的求积定理

借助变量替换法、交换变量位置法、高次二项式定理等方法，在一定条件下，给出新的三类Abel型微分方程，论证它们的可积性，并提供其通积分的表达式，扩充了微分方程的可积类型．