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.     

Lightning activity on the central Tibetan Plateau and its response to convective available potential energy

Lightning flash activities on the central Tibetan Plateau have been studied by using the satellite-based Lightning Imaging Sensor(LIS)database from January 1998 to July 2002.The lightning activity shows a clear diurnal variation on the central Plateau.The peak lightning activity appears at about 17:00 which is 3 h earlier than that in Jingxhou,Hubei in the same latitude belt nearby,indicating that the lightning activity is a sensitive indicator of solar heating on the Plateau.The lightning discharge is weaker on the Plateau than Jingzhou.Hubei and other low-altitude continental regions because of the lower convective available potential energy(CAPE)on the Plateau.The CAPE on the Plateau is 12 times lower than that in Jingzhou,Hubei,and 20 times lower than that in the sea-level region,such as Guangzhou and Florida.However,the sensitivity of lightning activity to CAPE changes on the Plateau is up to 30 times more sensitive than other prominent low-altitude regions.     

C－isotope composition and significance of the Sinian on the Tarim plate

102 samples of limestones,mudrocks shales and tillites from the Sinian in Kuluketage have been analyzed ,Four formations in the Sinian belong to glacial deposits in which the differences in δ^13C are distinct (-14.7‰- 4.2‰),Distinctly negative δ^13C excursions for three times support the viwe of three glacial deposits in this area suggested by previous authors,except for the durations of them ,δ^13C values are generally positive in the Beiyixi Formation of lower part of the Lower Sinian ,representing probably the rock records of a continental rift related to break-up of the Rodinian supercontinent,There are three times of distinct excursions of δ^13C curve in all strata,The first one is from positive values at the bottom to about -5‰ at the top of the Beiyixi Formation ,The second one,from 0‰-3‰ in the Arletonggou Formation of upper part of the Lower Sinian to -3.4‰---14.4‰ in the Teruiaiken Formation.The third one,from positive values in the Zhamoketi Formation of lower part of the Upper Sinian to negative values in glacial varves at the top of the Hankeerqiaoke Formation.     

A new Euprox from the Late Miocene of Yuanmou,Yunnan Province,China,with interpretation of its paleoenvironment

The Yuanmou Basin of Yunnan Province is a hotspot for the research of early homind evolution and its environmental background.During the implementation of the Program“Research of the Origin and Evolution of Early Man and Its Environmental Baqckground” from 1998 to 2001,a huge quantity of hominoid and mammal fossils were collected.The present report systematically describes an Euprox robustus sp.nov.identified during the recent laboratory work on the collected material.Euprox is a group of earliest cervids with true antlers.The new species is the third one of the genus discovered in China.Judged by its morphologic characteristics,the new species feed on juicy and tender leaves of dicotyledon.It implies that the vegetation of its epoch in the Yuanmou Basin is a kind of southern subtropical evergreen forest and the climate is humid and temperate with evident seasonality.The latter is mostly influenced by the monsoon and secondly by the latitude.     

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     

Inorganic chemical composition and source signature of PM2.5 in Beijing during ACE-Asia period

Aerosol samples for PM2.5 were collected in Beijing for 38 consecutive days from March to April 2001 using an IMPROVE Sampler. Concentrations of 20 elements in PM2.5 were determined using a PIXE method. Results show that the average mineral dust concentration of PM2.5 was 14.6 Ilg/m3 during the observation period. On the sand-dust event days of March 21 and April 10, dust PM2.5 mass concentrations were 62.4 and 54.1 μg/m^3, respectively.These demonstrate that fine particle pollution by dust event in Beijing was very severe. The enrichment factors of S and Cu reached minimums on the dusty days and were high on the non-dusty days. It is considered that enrichment factors of elements in PM2.5, which are associated with human activities, can probably provide an effective method to distinguish local sources from external sources of dust. Factor analysis on the chemical composition in PM2.5 shows that sources of crustal matters, anthropogenic emission, and oil combustion contributed to PM2.5 levels in air in the springtime of 2001 in Beijing.