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

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.     

中国大陆科学钻探主孔1200米构造柱及变形构造初步解析

在利用成象测井资料准确地恢复岩心空间位置的基础上，建立了位于江苏省东海县毛北村的中国大陆科学钻探主孔岩心1200m精细构造柱。划分了由榴辉岩与超镁铁质岩组成的第一岩性-构造单元及由副片麻岩夹榴辉岩与超镁铁质岩透镜体组成的第二岩性-构造单元，自上而下岩石的面理产状由向东陡倾变为向南东缓倾。第一岩性-构造单元的榴辉岩与超镁铁质岩是毛北榴辉岩杂岩体的组成部分，在榴辉岩中发现以南北向拉伸线理及由北往南的剪切指向为特征的超高压变质岩早期变形举止。位于第二岩性一构造单元下部(770-1130m深度)300多米厚的韧性剪切带是地表出露的毛北韧性剪切带在孔下的延伸，剪切应变及石英组构分析表明，在伴随的退变质角闪岩相一绿帘角闪岩相一绿片岩相的转换过程中，剪切应变由自SE往NW的“逆冲”转为NW向SE的正向滑移。结合钻孔围区地质，重塑了上部由毛北榴辉岩杂岩体与副片麻岩围岩组成的轴面向SE倾斜的同斜倒转褶皱系，以及下部为韧性剪切带的构造模型。钻孔验证了VSP地震反射剖面中850-1200m深度的强反射层与韧性剪切带相吻合。结合苏鲁超高压变质地体的折返构造的研究，提出该构造模型的成因与折返阶段超高压变质地体的斜向上的挤出及后折返阶段的穹隆形成有关。     

江西省九瑞地区金矿床类型、主要特征、成矿序列及控矿因素探讨

九瑞地区是江西重要的内生金属成矿区之一。本文综合分析了近年来区内找矿科研工作的资料;划分了区内金矿的类型、成矿序列;简述了主要类型代表性矿床的地质特征。在此基础上探讨了区内地层、构造、岩浆岩对金矿的控制作用及时间上的分布规律,指出工志留纪、泥盆纪、石炭纪和二叠纪为金矿成矿的预基期,侏罗纪、白垩纪为主导期,第四纪为改造期,以及在各个时期金的成矿作用各具特色、渐次叠加发展、富集的规律。     

台湾碰撞带现今地壳变形场特征及其动力学成因的有限单元法模拟研究

台湾是菲律宾海板块与欧亚板块会聚、碰撞的产物,区内地质构造复杂,地震频发,变形强烈.为定量研究台湾地区变形特征及其动力学成因,文中运用二维不连续变形体弹性力学的有限单元计算方法,利用台湾地区1995—2005年GPS的观测结果作为边界约束,对台湾地区地壳变形场进行了模拟.计算结果显示,台湾中部地区主要呈压缩状态,但在台湾的东北部及南部地区出现了拉张的变形环境.变形程度最大的区域位于台湾东部海岸山脉及其附近海域,同时,计算给出台湾纵谷断裂滑移速率约为13.8~23.5 mm/yr,由于纵谷断裂对变形的吸收,因此变形在纵谷断裂以西及西北地区迅速衰减.此外,计算结果还发现,计算给出的台湾岛上的速度值与GPS观测结果吻合得较好;计算给出的主应力方位与地应力观测及震源机制解结果也颇为一致.由此说明文中的有限元模型是合理的.此外,计算结果还表明,菲律宾海板块向北西方向的推挤,板块边界形状,观音、北康高地的抵阻, 冲绳海槽扩张及琉球海沟的向南后撤以及断裂作用等,共同造成了台湾地区现今变形场的主要格局.     

Physical modelling of deformation in the Tasman Orogenic Zone

Structural vergence within the Western Subprovince of the Lachlan Fold Belt is towards the hinterland rather than the foreland, in contrast to many well-known orogenic belts. High angle-reverse faults and upright folds verge eastwards, away from the Australian craton, towards the inferred centre of orogenic and magmatic activity. We designed a series of analogue models to test the anomalous vergence in the western Lachlan Fold Belt, particularly the interaction of a stable Australian craton with Tasman Line geometry, interacting with weaker oceanic or transitional lithospheric material. We found consistently that vergence direction in the models was towards the hinterland, not the foreland, as in the western Lachlan Fold Belt, irrespective of the way the model was deformed. Strength gradients between the oceanic and cratonic lithosphere control the deformation patterns. An important result of the models is that they demonstrate that fold belts with different vergences can be generated without the requirement of subducting oceanic lithosphere.     

利用小波变换方法识别山西形变异常信息

文章主要根据小波变换方法在不同尺度时细节的变化特征,通过一些震例对山西数字形变资料进行分析研究,发现,经过小波变换处理后的数据在细节部分达到第5层、第6层时,震前资料会显示出比较同步的长周期信号,这为识别和提取数字洞体形变资料中的趋势异常和短期异常提供了新的探索思路和方法。     

形变数字化仪器故障分析

通过对山东省形变仪器故障的总结和分析,提供了形变仪器故障排除的经验,为台站运行维护提供参考。     

Numerical simulation of ground flow caused by seismic liquefaction

Flow failure of sandy subsoil induced by seismic liquefaction is known to cause significant damage to structures. It is induced not only by the dynamic forces exerted by seismic acceleration but also by the static gravity force in consequence of the topography of the ground. The ground flow may sometimes continue after the end of the seismic loading and finally the ground is significantly deformed to cause a failure.This paper numerically predicts the magnitude of flow that could occur when soil liquefaction continues for a sufficiently long period. It is considered that liquefied soil behaves like a viscous liquid, and hence, ground flow is governed by the principle of minimum potential energy. In the calculation, liquefied sand is assumed to be a viscous liquid that deforms in undrained conditions with its volume remaining constant. To consider the non-linearity due to large displacement, the updated Lagrangian method is used to solve the equation of motion. The Newmark β method is employed to calculate the time history of the ground motion. Finally, a simulation using this calculation method shows that the proposed method gives reasonable results for the conditions indicated.     

郯庐断裂带及两侧地区强震异常特征分析

对郯庐断裂带及两侧的山东、辽宁、河北、江苏、江西等地区1966～2005年发生的24次中强以上地震的前兆观测异常,从异常持续时间、空间分布、时空相关性、异常形态、幅度特征、异常种类和可靠性等方面进行了系统的统计和分析,结果表明：①7级和6级地震中期异常最多,短期异常其次,临震异常最少。5级地震短期异常最多,其次是临震异常,中期异常最少;②异常具有阶段性特征,部分中期和短期地震前兆异常在发展过程中出现了短期或临震异常;③异常发展具有准同步性,越临近发震,异常转折项目越多;④异常主要出现在震中距100km范围内,在空间上具有相对集中性,且震中距越小,异常台项比越高;⑤异常空间分布与构造走向比较一致,显示出与构造较好的相关性;⑥异常持续时间与震中距之间没有显著的相关性;⑦震级越大,同一观测手段的异常幅度相对越大;⑧流体学科异常最多,其次是形变、电磁;⑨不同学科的异常均表现为中、短期异常为主,少数短临异常;⑩流体、形变和电磁学科较可靠异常数量均约为可靠异常的1倍。     

粉煤灰水泥土变形特性实验研究

水泥土中掺入粉煤灰能在一定程度改善其性能,而变形特性是实际工程应用的重要指标。因此,研究粉煤灰和龄期对水泥土变形特性的影响对实际工程具有较大的参考价值。通过粉煤灰掺量为0和8%的水泥土无侧限抗压强度实验,研究发现养护龄期的增长与粉煤灰的掺加有利于水泥土变形模量的增长,尤其是粉煤灰的掺加有利于后期变形模量的增长。进一步对比分析两种粉煤灰掺量时的无侧限抗压强度和平均变形模量,发现它们之间基本上呈线性关系,随后通过拟合得出了它们之间的换算公式。最后,考虑应力-应变曲线模型特征以及对试验数据回归分析,推导出了一定条件下的水泥土应力-应变上升段表达式,为实际工程设计提供参考。