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.     

COMPARISON OF ON-LINE COUPLED AND CONSTANT TRANSFER SIMULATION METHODS FOR DIRECT RADIATIVE FORCING OF ANTHROPOGENIC SULFATE

1 INTRODUCTION Of three main methods for studying the radiative forcing of anthropogenic sulfate and climatic response on the regional scale, the first is, with given rates for transforming SO2 to sulfate, converting actually released SO2 into sulfate and acquiring the distribution of sulfate by computing transfer equations in the climate model.     

Simulating coseismic deformation of quartz in the middle crust and fabric evolution during postseismic stress relaxation — An experimental study

Non-steady state deformation and annealing experiments on vein quartz are designed to simulate earthquake-driven episodic deformation in the middle crust. Three types of experiments were carried out using a modified Griggs-type solid medium deformation apparatus. All three start with high stress deformation at a temperature of 400 °C and a constant strain rate of 10^− 4 s^− 1 (type A), some are followed by annealing in the stability field of α-quartz for 14–15 h at zero nominal differential stress and temperatures of 800–1000 °C (type A + B), or by annealing for 15 h at 900 °C and at a residual stress (type A + C).The quartz samples reveal a very high strength > 2 GPa at a few percent of permanent strain. The microstructures after short-term high stress deformation (type A) record localized brittle and plastic deformation. Statisc annealing (type A + B) results in recrystallisation restricted to the highly damaged zones. The new grains aligned in strings and without crystallographic preferred orientation, indicate nucleation and growth. Annealing at non-hydrostatic conditions (type A + C) results in shear zones that also develop from deformation bands or cracks that formed during the preceding high stress deformation. In this case, however, the recrystallised zone is several grain diameters wide, the grains are elongate, and a marked crystallographic preferred orientation indicates flow by dislocation creep with dynamic recrystallisation. Quartz microstructures identical to those produced in type A + B experiments are observed in cores recovered from Long Valley Exploratory Well in the Quaternary Long Valley Caldera, California, with considerable seismic activity.The experiments demonstrate the behaviour of quartz at coseismic loading (type A) and subsequent static annealing (type A + B) or creep at decaying stress (type A + C) in the middle crust. The experimentally produced microfabrics allow to identify similar processes and conditions in exhumed rocks.     

Collision leading to multiple-stage large-scale extrusion in the Qinling orogen: Insights from the Mianlue suture

The geologic framework of the Phanerozoic Qinling–Dabie orogen was built up through two major suturing events of three blocks. From north to south these include the North China craton (including the north Qinling block), the Qinling–Dabie microblock, and the South China craton (including the Bikou block), separated by the Shangdan and Mianlue sutures. The Mianlue suture zone contains evidence for Mesozoic extrusion tectonics in the form of major strike–slip border faults surrounding basement blocks, a Late Paleozoic ophiolite and a ca. 240–200 Ma thrust belt that reformed by 200–150 Ma thrusts during A-type (intracontinental) subduction. The regional map pattern shows that the blocks are surrounded by complexly deformed Devonian to Early Triassic metasandstones and metapelites, forming a regional-scale block-in-matrix mélange fabric. Five distinct tectonic units have been recognized in the belt: (1) basement blocks including two types of Precambrian basement, crystalline and transitional; (2) continental margin slices including Early Paleozoic strata, and Late Paleozoic fluviodeltaic sedimentary rocks, proximal and distal fan clastics, reflecting the development of a north-facing rift margin on the edge of the South China plate; (3) out of sequence oceanic crustal slices including strongly deformed postrift, deep-water sedimentary rocks, sheeted dikes, basalts, and mafic–ultramafic cumulates of a Late Paleozoic ophiolite suite, developing independent of the rift margin in a separate basin; (4) out-of-sequence island-arc slices; (5) accretionary wedge slices. All the tectonic units were deformed during three geometrically distinct deformation episodes (D₁, D₂ and D₃ during 240–200 Ma). Units 2–4 involved southward thrusting and vertical then southward extrusion of about 20 km of horizontal displacement above the autochthonous basement during the D₁ episode. Thrust slices 20 km south of the Mianlue suture are related to this vertical extrusion due to the same rock assemblages, ages and kinematics. The D₂ and D₃ episodes folded all the units in a thick-skinned style about east–west (D₂) and west–northwest (D₃) axes in the Mianlue suture zone. An early foreland propagating sequence of accretion of Late Paleozoic rocks deposited above the Yangtze craton is not involved in D₁ deformation but is temporally equivalent to the D₂ and D₃ deformation in the Mianlue suture. Two stages of strike–slip faulting mainly occurred at the end of D₂ and D₃, respectively. During D₂ deformation, the Bikou block was obliquely indented to the ESE into the Mianlue suture, rather than being thrust over the Mianlue suture from the north as a part of the Qinling–Dabie microblock. During D₃ deformation, however, the Bikou block was bounded by the south boundary fault of the Mianlue suture, and the Yangpingguan fault on the south. These faults are coeval strike–slip faults, but of opposite senses, and accommodated minor southwestward extrusion of the Bikou block into Songpan–Ganze orogen. The other basement blocks north of the Mianlue suture were extruded eastward by about 20 km of lateral displacement, based on the offset of the Wudang dome, during the D₃ episode due to the northeastward indentation of the Hannan complex of the South China craton. Post-D₃ emplacement of granite, cutting across the strike–slip faults such as the Mianlue suture, provides a minimum age of 200 Ma for D₃ deformation. Therefore, based on insights from the evolution of the Mianlue suture, the D₂ and D₃ episodes in the Mianlue suture and its neighbors are not responsible for and associated with the two-stage extrusion of the Dabie UHP-HP terranes from the Foping dome to the present erosional surface (more than 350 km).     

GPS应用于垂直位移监测的方案设计及数据处理方法

本文主要研究了GPS变形监测中垂直位移的问题。通过对误差分析,建立GPS大地高高差平差模型,以便提高GPS变形监测在垂直位移方向上的精度。从而真正的达到GPS三维监测。     

Determination of post-glacial land uplift from the three precise levellings in Finland

We have calculated vertical velocities and their change in time from three precise levellings in Finland, with central epochs 1902, 1946, and 1986. Models with and without simultaneous determination of heights give the same results for velocities. Evidence for velocity change in time appears at first sight strong but on closer examination turns out to be inconclusive. We offer an alternative explanation in terms of levelling errors and estimate them. A new uplift map closely reproduces main features of earlier maps from partial data, but does not support some details in them. Received: 27 January 1997/ Accepted: 20 April 1998     

专用方位控制网形变检测方案的设计

为检测专用方位控制网是否发生了明显变形 ,本文作者提出了方位边夹角灵敏度的概念 ,并推导了相应的公式。     

Closed Form Solutions of the Two-Dimensional Turning Bands Equation

The turning bands method generates realizations of isotropic Gaussian random fields by means of appropriately summed line processes. For two-dimensional simulations the relation between the isotropic correlation function of the random field and the correlation function to be simulated along the lines is given by an integral equation of Abel type. We present closed form solutions of this integral equation for almost all two-dimensional correlation models encountered in practice and discuss their numerical implementation. As an additional benefit, our tables and illustrations serve as a concise guide to correlation models useful in geostatistics.     

博洛科努断裂西北段古地震形变带初步研究

介绍了博洛科努断裂西北段阿拉山口至精河县城以南的古地震形变带的几何特征、形变方式和变形幅度,并讨论了最后一次地震事件的震级。认为该形变带为右旋走滑性质,最后一次地震事件的水平位移可能为２．５ ｍ ,垂直位移为０．９～１．８ ｍ ,震级估计为７．５～７．８ 级     

滇西怒江断裂带新构造特征

怒江断裂带从走向上可以分为南北走向段和北东走向段,其喜马拉雅期的构造变形以右行剪切为主导。右行剪切的变形历史可以分为早期压剪变形和晚期张剪变形两个大的阶段。这两期变形各自在南北走向段和北东走向段表现出不同的特点。总之,怒江断裂带喜马拉雅期构造变形具有时空不均一性的特点