钯(Ⅱ)-苯并咪唑邻菲咯啉氨基酸配合物稳定性研究

用pH电位滴定法测定了以Pd2+为中心离子,以苯并咪唑邻菲咯啉(PIP)为第一配体,以甘氨酸根(gly-)、苯丙氨酸根(phe-)和亮氨酸根(leu-)为第二配体的(PIP)(Aa)+型混合配体配合物在37℃,μ(离子强度)=0 1(KNO3)乙醇/水混合介质(乙醇体积分数为10%、20%、30%、40%和50%)条件下的稳定常数lgK及表征常数ΔlgK和lgX·lgK值≥14,表明配合物具有极强的分子内键合作用,ΔlgK和lgX均大于相应的统计期望值,说明配合物获得了附加稳定性,并从分子内配体间的弱相互作用及熔化角度对配合物的稳定性进行了讨论·     

一种基于速度势场的局部在线避碰方法

本文以势场方法的思想为出发点，提出一种基于速度势场的自主移动机器人的局部避碰方法。该方法可以更好地利用相对速度的信息，在存在移动障碍物和环境中得到较好的局部在线避碰效果。     

一类高阶差分方程解的渐近性质

本文主要讨论了高阶泛函差分方程Lkx(n) a(n)H(n,x(g(n)))=f(n,x(g(x)))解的渐近性质，并给出了相关结论．     

用分子动力学方法研究酰胺类化合物在溶液中的构象变化

采用分子动力学模拟方法研究了酰胺类化合物分子在各种极性不同的溶剂中构象的变化并讨论了产生构象变化的原因，为进一步研究酰胺类化合物的除草活性机制及改造结构提高除草活性提供了有利依据．     

粉煤灰的理化性质及其资源化的现状与展望

粉煤灰是火力发电厂的主要废弃物，其产量大、占地多，易形成扬尘，并污染地下水，造成严重的环境问题。本文介绍了粉煤灰的物理化学性质及特点，及其国内外的资源化利用现状，并从工业建筑、农业利用和环境影响与污染治理的三个方面做了分析与探讨，最后对粉煤灰的未来利用发展作了展望。     

基于语义网络的方案设计过程表达与推理

从基于机械运动方案设计的表达方法必须能支持概念设计全过程的思想出发，提出计算机辅助概念设计系统必须能够表达设计方案、产生方案、产生多个方案和确定最优方案．根据方案表达方法应具备的基本功能要求，选用语义网络技术表达设计方案过程、工艺动作、机构及其相互间的关系，通过对设计方案中机构时间配合及其影响的表达和调整实现了方案设计运动循环图表达的计算机辅助化．利用基于语义网络表示的不确定性推理技术构造待求问题的语义网络片断，通过已有设计实例与设计要求的属性值与属性值、属性值与属性值域、属性值域与属性值域三者的匹配比较构造贴近度计算公式，并对工业平缝机中的挑线机构进行了机构选型．实例证明了击模型的正确、实用性．     

硅酸盐中Si—O~(br)键与Si—O~(ter)键相对强度的量子化学研究(英文)

用ab-initio法对硅氧烷及硅酸分子的研究指出,在硅酸盐中,由于电子的局域性,体系的总能量可以向结构单元或双中心分割:从而可以得到Si-O~(br)比Si-O~(ter)更稳定。用这些结果可以解释硅酸盐的许多性质。     

Archaeal acylamino acid releasing enzyme/lipase:Crystallization and preliminary crystallographic analysis in a new crystal form

A primitive orthorhombic crystal form of acylamino acid releasing enzyme‘lipase(APE1547)from hyperthermophilic archaeon Aeropyrum pernix strain K1 has been obtained at 291K.The diffraction pattern of the crystal extends to 0.27nm resolution at 100K using Cu Kαradiation.The crystal belongs to the space group P212121 with unit cell dimensions of b=6.399,b=10.439and c=16.953nm.The presence of two molecules per asymmetric unit gives a crystal volume per protein mass(Vm)of 0.0022nm^3 Da^-1 and a solvent content of 43% by volume.A full set of X-ray diffraction data were collected to 0.3nm from the native crystal.     

Cryptomelane（KxMn8-xO16）： Natural active octahedral molecular sieve（OMS-2）

The Xiangtan manganese deposit (XTM) used to be considered a supergene oxide manganese ore in South China. We reported a new identification of the naturally outcropping cryptomelane by examining the physical, chemical and structural features of the XTM supergene oxide manganese ore. The MnO2 content was over 90%, K2O more than 3%, and water from 2.2%-3.1% which is similar to one in zeolite. The cell parameters of the cryptomelane were given as a0 = 0.9974 nm, b0 = 0.2863 nm, c0 = 0.9693 nm and β= 91.47°. There was a larger pseduotetragonal tunnel in the natural cryptomelane that was formed by [MnO6] octahedral double chains with aperture of 0.462×0.466 nm2, filled with K cations resulting in some Mn3+ substituting for Mn4+ to balance the negative charges of structure. The finding is important not only for prospecting manganese resources in South China, but also in application of octahedral molecular sieve of natural cryptomelane as that developed in the tetragonal molecular sieve of natural zeolite o     

Combustion energies and standard molar enthalpies of formation for the complexes of the first-row transitional metal chlorides withL-α-histidine

Seven novel solid complexes of the first-row transitional metal with L-α-histidine were synthesized, and their compositions were determined. The constant-volume combustion energies of the complexes were measured by a precision rotation bomb calorimeter. The standard molar enthalpies of combustion and the standard molar enthalpies of formation were calculated. The results indicated that the plots of the standard enthalpies of formation against the atomic number of the metal show a regularity of zigzag.