A mapping of the electron localization function for the silica polymorphs: evidence for domains of electron pairs and sites of potential electrophilic attack     

G. V. Gibbs  D. F. Cox  T. D. Crawford  M. B. Boisen Jr  M. Lim 《Physics and Chemistry of Minerals》2002,29(5):307-318

The electron localization function, η, evaluated for first-principles geometry optimized model structures generated for quartz and coesite, reveals that the oxide anions are coordinated by two hemispherically shaped η-isosurfaces located along each of the SiO bond vectors comprising the SiOSi angles. With one exception, they are also coordinated by larger banana-shaped isosurfaces oriented perpendicular to the plane centered in the vicinity of the apex of each angle. The hemispherical isosurfaces, ascribed to domains of localized bond-pair electrons, are centered ～0.70 Å along the bond vectors from the oxide anions and the banana-shaped isosurfaces, ascribed to domains of localized nonbonding lone-pair electrons, are centered ～0.60 Å from the apex of the angle. The oxide anion comprising the straight SiOSi angle in coesite is the one exception in that the banana-shaped isosurface is missing; however, it is coordinated by two hemispherically shaped isosurfaces that lie along the bond vectors. In the case of a first-principles model structure generated for stishovite, the oxide anion is coordinated by five hemispherically shaped η-isosurfaces, one located along each of the three SiO bond vectors (ascribed to domains of bonding-electron pairs) that are linked to the anion with the remaining two (ascribed to domains of nonbonding-electron pairs) located on opposite sides of the plane defined by three vectors, each isosurface at a distance of ～0.5 Å from the anion. The distribution of the five isosurfaces is in a one-to-one correspondence with the distribution of the maxima displayed by experimental Δρ and theoretical ??²ρ maps. Isosurface η maps calculated for quartz and the (HO) ₃ SiOSi(OH) ₃ molecule also exhibit maxima that correspond with the (3,?3) maxima displayed by distributions of ??²ρ. Deformation maps observed for the SiOSi bridges for the silica polymorphs and a number of silicates are similar to that calculated for the molecule but, for the majority, the maxima ascribed to lone-pair features are absent. The domains of localized nonbonding-electron pair coordinating the oxide anions of quartz and coesite provide a basis for explaining the flexibility and the wide range of the SiOSi angles exhibited by the silica polymorphs with four-coordinate Si. They also provide a basis for explaining why the SiO bond length in coesite decreases with increasing angle. As found in studies of the interactions of solute molecules with a solvent, a mapping of η-isosurfaces for geometry-optimized silicates is expected to become a powerful tool for deducing potential sites of electrophilic attack and reactivity for Earth materials. The positions of the features ascribed to the lone pairs in coesite correspond with the positions of the H atoms recently reported for an H-doped coesite crystal.  相似文献   

兰州市2000年污染源分担率分布特征分析     

孙旭映  渠永兴  马生萍  乔艳君 《干旱气象》2002,20(2):27-29

利用 2 0 0 0年兰州市城区 1km 1km网络化污染源的调查资料 ,对每一网格内影响该市的大气污染源排放量进行了分担率计算 ,结果表明 :兰州城区污染物排放量分担率呈“区域”状连片分布 ,分担率分布广 ,影响范围大 ,从整体看 ,分担率分布出现了 3个中心 ,分别出现在西固电厂南部、城关区铁路局和七里河西站一带 ,与地形走向 ,人口密度分布相一致。  相似文献   

成矿动力系统在混沌边缘的分形生长——一种新的成矿理论与方法论     

於崇文 《矿物岩石地球化学通报》2002,21(2):103-113

笔将复杂性理论及非线性科学与矿床地质学相结合,对我国扬子古陆周缘6个矿集区的基本范式进行系统研究。结果指出,成矿系统总体上是开放、远离平衡、时－空延展的动力学系统。它们具有复杂性和自组织临界性的内禀基本属性,并且在混沌边缘分形生长。  相似文献   

云台太阳光谱仪像质优良的时间分布规律     

钟树华  王琼珍 《天文研究与技术》2000,(2):11

通过对云台水平式太阳光谱仪 1 982年太阳光谱观测中的成像质量情况统计分析 ,初步得到光谱仪一年中成像质量优良的时间在秋夏 9月和 8月份 ;一天内有两次像质优良的时间 ,上、下午各有一次 ,分别在日出后 2～ 3小时和日落前 3～ 4小时各有半小时到 1小时左右的时间。  相似文献   

楚科奇海的水螅水母类及其分布   总被引：5，自引：2，他引：3       下载免费PDF全文

张金  标林茂 《极地研究》2000,12(3):169-182

本文报道 1 999年 7月至 8月我国首次北极科学考察期间“雪龙”号破冰船在楚科奇海采集的浮游水螅水母类及其分布。分析鉴定了 8种水螅水母 ,其中 4种属于花水母目 ,2种属于软水母目 ,1种属于硬水母目 ,1种属于筐水母目。短新塔水母在楚科奇海是首次记录。简要记述了这些种类的形态特征并附图。楚科奇海这 8种水螅水母都是冷水种 ,其中 6种为近岸性的 ,2种是大洋性的。根据其地理分布可分为北极种、北极 -北方种和北方寒温带种等 3个类型 ,从动物地理观点看 ,楚科奇海的水螅水母类应属于北极区系。楚科奇海水螅水母类的丰度一般较低 ,其平均丰度为 1 0 8个 /1 0 0 m3,水平分布状况主要由优势种所左右 ,八斑腕唇水母和指腺华丽水母为优势种。垂直分层采样结果表明 ,指腺华丽水母分布于 0～ 30 0 m,其中以 50～ 1 0 0 m居多  相似文献   

LiBr溶液从低浓度到高浓度的分子动力学模拟          下载免费PDF全文

李军 Brick.  J 《盐湖研究》2000,8(4):8-18

在 L i Br与水的物质量比分别为 1∶ 64、1∶ 32、1∶ 16、1∶ 8、1∶ 4和 1∶ 3的情况下 ,对 L i Br溶液从低温到高温的分子动力学模拟进行了研究。随浓度增加 ,锂离子的水合数量呈减少趋势但同时又从 L i+- Br-接触离子对的数量增加中得到补偿 ,而 L i离子的第一配位壳层的配位数量保持不变。在高浓度 Li Br溶液中 ,Br- O之间的距离有所增加 ,Br-- O的径向分布的形状更趋于非对称 ,从而很好地确定了 Br离子水合壳层 L i+- Br-接触离子对可以在更稀的溶液中产生 ,但随浓度增加而增加。L i+- Br-距离明显短于溶液中 Li离子与 Br离子的离子半径之和 ,也短于 L i Br晶体中两者离子半径之和。高浓度溶液中水分子的结构几乎被破坏 ,水分子间的氢键明显增加 ,但没有消失。对 L i+、Br-和水的扩数系数计算值与实验值进行了比较  相似文献   

The Time-Varying Gravitational Potential Field of a Massive,Deformable Body     

Grafarend  E. W. 《Studia Geophysica et Geodaetica》2000,44(3):364-373

The internal as well as the external gravitational field of the Earth is computed under the assumption that (i) the mass distribution of the deformable body as well as (ii) the heights of the topographic surface and the depths of the interfaces (dynamic isostasy) vary in time. In order to represent those shape variations properly, the topographic masses as well as the interface masses are regarded as condensed following a proposal by F.R. Helmert (1884, p. 149-163). Accordingly time-varying simple layer mass densities are generated. Basic results are collected in 4 boxes.  相似文献   

赣南地区煤矿分布规律及找煤方向   总被引：1，自引：0，他引：1  

邓逸麟  聂丽萍 《江西地质》2000,14(1):36-43

赣南地区各含煤岩系及煤矿（田）产布特征,具有东西向成片、北北东向成行,受东西向与北北东向推昨合控制的分布规律。因此,深入研究推覆构造系统的特点及其控煤规律,从而确定出煤系“构造窗”、覆于煤系之上的“飞来峰”,甚至辨认出覆于煤系之上的大片外来岩席（包括花岗岩外来岩席）,是确定找煤方向和预测隐伏煤矿（田）的重要途径。  相似文献   

银川盆地第四纪地球化学元素特征及沉积环境   总被引：3，自引：0，他引：3  

刘平贵  范淑贤 《地质力学学报》2000,6(4):43-50,94

通过分析银川盆地Ｙ１孔地球化学元素含量及其分布规律,参考地层岩性等因素,确定了该盆地第四系地层地球化学元素的分带。依据地球化学元素分布,结合孢娄分析成果探讨了银川盆地第四纪中、晚期以来的沉积环境和古气候及其演化规律。  相似文献   

Model study of the relationship between sediment yield and river basin area     

S. J. Birkinshaw  J. C. Bathurst 《地球表面变化过程与地形》2006,31(6):750-761

The SHETRAN physically based, spatially distributed model is used to investigate the scaling relationship linking specific sediment yield to river basin area, for two contrasting topographies of upland and more homogeneous terrain and as a function of sediment source, land use and rainfall distribution. Modelling enables the effects of the controls to be examined on a systematic basis, while avoiding the difficulties associated with the use of field data (which include limited data, lack of measurements for nested basins and inability to isolate the effects of individual controls). Conventionally sediment yield is held to decrease as basin area increases, as the river network becomes more remote from the headwater sediment sources (an inverse relationship). However, recent studies have reported the opposite variation, depending on the river basin characteristics. The simulation results are consistent with these studies. If the sediment is supplied solely from hillslope erosion (no channel bank erosion) then, with uniform land use, sediment yield either decreases or is constant as area increases. The downstream decrease is accentuated if rainfall (and thence erosion) is higher in the headwaters than at lower elevations. Introducing a non‐uniform land use (e.g. forest at higher elevations, wheat at lower elevations) can reverse the trend, so that sediment yield increases downstream. If the sediment is supplied solely from bank erosion (no hillslope erosion), the sediment yield increases downstream for all conditions. The sediment yield/basin area relationship can thus be inverse or direct, depending on basin characteristics. There still remains, therefore, considerable scope for defining a universal scaling law for sediment yield. Copyright © 2006 John Wiley & Sons, Ltd.  相似文献