A modeling of the structure and favorable H-docking sites and defects for the high-pressure silica polymorph stishovite

Employing first-principles methods, the docking sites for H were determined and H, Al, and vacancy defects were modeled with an infinite periodic array of super unit cells each consisting of 27 contiguous symmetry nonequivalent unit cells of the crystal structure of stishovite. A geometry optimization of the super-cell structure reproduces the observed bulk structure within the experimental error when P1 translational symmetry was assumed and an array of infinite extent was generated. A mapping of the valence electrons for the structure displays mushroom-shaped isosurfaces on the O atom, one on each side of the plane of the OSi₃ triangle in the nonbonded region. An H atom, placed in a cell near the center of the super cell, was found to dock upon geometry optimization at a distance of 1.69 Å from the O atom with the OH vector oriented nearly perpendicular to the plane of the triangle such that the OH vector makes a angle of 91° with respect to [001]. However, an optimization of a super cell with an Al atom replacing Si and an H atom placed nearby in a centrally located cell resulted in an OH distance of 1.02 Å with the OH vector oriented perpendicular to [001] as observed in infrared studies. The geometry-optimized position of the H atom was found to be in close agreement with that (0.44, 0.12, 0.0) determined in an earlier study of the theoretical electron density distribution. The docking of the H atom at this site was found to be 330 kJ mol^–1 more stable than a docking of the atom just off the shared OO edge of the octahedra as determined for rutile. A geometry optimization of a super cell with a missing Si generated a vacant octahedra that is 20% larger than that of the SiO₆ octahedra. The valence electron density distribution displayed by the two-coordinate O atoms that coordinate the vacant octahedral site is very similar to those displayed by the bent SiOSi angles in coesite. The internal distortions induced by the defect were found to diminish rather rapidly with distance, with the structure annealing to that observed in the bulk crystal to within about three coordination spheres.     

Application of low-pressure gas adsorption to nanopore structure characterisation of organic-rich lower Cambrian shale in the Upper Yangtze Platform,South China

The pores in shales are mainly on a nanometer scale, and the pore-size distribution is vital with regard to the preservation and exploitation of shale gas. This study focuses on the organic-rich lower Cambrian black shale in the Upper Yangtze Platform, South China and investigates their TOC, mineralogical composition and nanopore structure. Low-pressure N₂ and CO₂ adsorption experiments were conducted at 77.35 K and 273.15 K, respectively, and the nanopore structures were characterised by the modified Brunauer–Emmett–Teller, Dubinin–Radushkevich, t-plot, Barrett–Joyner–Halenda and density functional theory (DFT) methods. The results indicate the following. (1) The lower Cambrian shale has a high TOC content (1.77–7.23 wt%) and a high quartz content (27.7–51.6 vol%). The total specific surface area varies from 12.02 to 28.87 m²/g. Both the total specific surface area and quartz content are positively associated with the TOC content. (2) Shale samples with a higher TOC content have a greater number of micropores, resulting in more complicated nanopore structures. Micropore volumes/surface areas and non-micropore surface areas all increase with increasing TOC content, indicating that TOC is the key factor determining the nanopore structure of the lower Cambrian shale. (3) A combination of N₂ and CO₂ adsorption provides the most suitable detection range (～0.3–60 nm) and is both highly reliable and accurate with regard to nanopore structure characterisation.     

快速失水下5种喀斯特植物离体叶片叶绿素荧光的响应

文章设置饱水及随后失水处理自然生长的5种喀斯特植物叶片,测定其叶绿素荧光参数,分析各植物光合过程的响应特征。结果显示：盐肤木（Rhus chinensis）PSII反应中心活性及电子传递受严重失水影响,而其稳定的光能转化及光化学效率得益于叶绿素浓度的不断增加;构树（Broussonetia papyrifera）和金银花（Lonicera japonica）的叶绿素浓度逐渐升高随后趋于稳定,构树PSII反应中心对失水敏感,其活性及光能转化对随后持续失水逐渐适应。金银花光合结构及PSII反应中心表现稳定;火棘（Pyracantha fortuneana）叶绿素浓度从第4小时开始增加,光合结构趋于稳定,电子传递速率及光能转化逐渐增加;杨梅（Myrica rubra）电子传递速率及光化学效率均较低。     

云南澜沧老厂矿区影像线-环结构矿床定位模式研究

文章通过对老厂地区TM影像线性构造、环形构造和蚀变信息的解译分析,综合矿床地质、地球物理和地球化学等特征,总结了老厂线-环结构的矿床定位模式。南北轴向的南老环和东西轴向的透镜体系列分别反映了华力西期火山洼地和燕山期—喜马拉雅期隐伏中酸性岩体,两者叠加形成老厂环-环横叠式结构,与隐伏岩体同期或稍后的NW向、NE向共轭线性构造带与环形构造叠加交切,多组构造的交汇点是有利的成矿部位。遥感影像上大面积的色调异常斑块显示了近矿围岩蚀变的范围。基于老厂线-环结构的矿床定位模式,预测了成矿区及近期应勘探的靶区。     

Structure of Cu-bearing orthopyroxene, Mg(Cu.56,Mg.44)Si2O6, and behavior of Cu2+ in the orthopyroxene structure

Cu-bearing pyroxene, Mg(Cu.₅₆,Mg.₄₄)Si₂O₆, has been synthesized by a flux method and crystal structure refinement has been performed by single crystal X-ray diffraction. It is found that the crystal structure is orthorhombic (space group Pbca) with unit cell dimensions of a=18.221(4), b=8.890(1), c=5.2260(7)Å and the cell volume of 846.5( )3ų. In the M2-site one of the M-O bonds(M-O3B) is extremely expanded from 2.444(2) in enstatite to 2.732(2), thus the coordination polyhedron around M2-site is regarded as square pyramidal rather than square planar or octahedral. It is also found that the M1-site in the pyroxene structure is occupied almost exclusively by Mg, while the M2-site is almost evenly occupied by Mg and Cu. The observed extreme site preference shown by Cu²⁺ is unusual among the divalent cations with similar ionic sizes.     

区域人地系统的优化调控与可持续发展

区域人地系统的优化调控始终是现代地理学的重要任务,也是市场经济条件下中国实施可持续发展战略的理论基石。文章认为,区域人地系统优化调控的对象结构应从PRED系统改进为P_DR_DE_DE_DE_DS_D系统,人地系统优化调控的切入点与重点应坚持“以人为本”,而调控的重中之重应是人的意识建设,优化调控的目标点是追求和谐发展至上的目标。人地系统优化调控的动态机理在于模拟“人圈”与“地圈”的最佳距离,优化调控的空间结构包括核心区、发生区、支持区和作用区,各功能区相互竞争的结果形成区域定位与空间共生。协调优化和调控区域人地系统,不仅包括人地系统各要素之间以及各要素内部发展的动态协调与优化,而且包括区域之间人地系统的空间协调和优化,只有同时实现了区域之间人地系统的产业组织协调和空间组织协调,消除了区域盲目竞争与区域冲突,才能实现人地系统经济社会行为对空间区位的合理占据,才能真正实现区域之间的协调发展和空间共生。     

青藏铁路沿线南北向活动构造及对路基工程的影响

通过地表路线地质观测、不同比例尺的活动构造填图及不同深度的地球物理探测,证实青藏铁路沿线发育近南北向活动构造带,表现为活动断层、地壳形变、第四纪断陷盆地、建造、地震活动、温泉线性分布及比较显著的地球物理异常。青藏铁路沿线近南北构造带现今活动性比较强烈,未来尚有增强趋势,能够诱发多种类型的地质灾害,对铁路路基、公路路基和永久建筑产生不同程度的工程危害。      

新的太阳系起源假说——再论巨星依次分离说

本文以太阳系星球的物质状态、形态面貌、体积、物质密度、运动速度、运动方向和角动量等作为根据,研究它们在宇宙空间上的分布特点、相互关系、内在联系以及规律的基础上,提出太阳系(乃至宇宙星球)是在46亿年前,宇宙中一个巨大灼热的星球,在高速度左旋旋转(公转和自转)运动的过程中,从尾部分离出来的物质,经过……恒星、行星和卫星依次波状旋转分离运动产生的。     

Synthetic MgGa2O4-Mg2GeO4 spinel solid solution and β-Mg3Ga2GeO8: chemistry, crystal structures, cation ordering, and comparison to Mg2GeO4 olivine

 Structural parameters and cation ordering are determined for four compositions in the synthetic MgGa₂O₄-Mg₂GeO₄ spinel solid solution (0, 8, 15 and 23 mol% Mg₂GeO₄; 1400 °C, 1 bar) and for spinelloid β-Mg₃Ga₂GeO₈ (1350 °C, 1 bar), by Rietveld refinement of room-temperature neutron diffraction data. Sample chemistry is determined by XRF and EPMA. Addition of Mg₂GeO₄ causes the cation distribution of the MgGa₂O₄ component to change from a disordered inverse distribution in end member MgGa₂O₄, ^[4]Ga = x = 0.88(3), through the random distribution, toward a normal cation distribution, x = 0.37(3), at 23 mol% Mg₂GeO₄. An increase in a_o with increasing Mg₂GeO₄ component is correlated with an increase in the amount of Mg on the tetrahedral site, through substitution of 2 Ga³⁺⇄ Mg²⁺+Ge⁴⁺. The spinel exhibits high configurational entropy, reaching 20.2 J mol⁻¹ (four oxygen basis) near the compositional upper limit of the solid solution. This stabilizes the spinel in spite of positive enthalpy of disordering over the solid solution, where ΔH _D  = αx + βx ², α = 22(3), β = −21(3) kJ mol⁻¹. This model for the cation distribution across the join suggests that the empirically determined limit of the spinel solid solution is correlated with the limit of tetrahedral ordering of Mg, after which local charge-balanced substitution is no longer maintained. Spinelloid β-Mg₃Ga₂GeO₈ has cation distribution ^M1[Mg_0.50(2)Ga_0.50(2)] ^M2[Mg_0.96(2)Ga_0.04(2)] ^M3[Mg_0.77(2) Ga_0.23(2)]₂ (Ge_0.5Ga_0.5)₂O₈ (tetrahedral site occupancies are assumed). Octahedral site size is correlated to Mg distribution, where site volume, site distortion, and Mg content follow the relation M1<M3<M2. The disordered cation distribution provides local electrical neutrality in the structure, and stabilization through increased configurational entropy (27.6 J mol⁻¹; eight oxygen basis). Comparison of the crystal structures of Mg_{1+ N} Ga_{2−2 N} Ge _N O₄ spinel, β-Mg₃Ga₂GeO₈, and Mg₂GeO₄ olivine reveals β-Mg₃Ga₂GeO₈ to be a true structural intermediate. Phase transitions across the pseudobinary are necessary to accommodate an increasing divergence of cation size and valence, with addition of Mg₂GeO₄ component. Octahedral volume increases while tetrahedral volume decreases from spinel to β-Mg₃Ga₂GeO₈ to olivine, with addition of Mg and Ge, respectively. Furthermore, M-M distances increase regularly across the join, suggesting that changes in topology reduce cation-cation repulsion. Received: 9 November 1998 / Revised, accepted: 3 August 1999     

河北省地热地质条件的基本特征与地热资源开发利用问题

河北省地热资源丰富。在河北省三个深部地热地质区的背景下 ,地热资源受控于区域地质构造条件。新生代以来构造拗拉力作用形成了深、中、浅三种类型的断块潜山 ,构成不同类型的地热田。上部以孔隙、孔隙 -裂隙型储热含水层为主 ,下部以岩溶 -裂隙及裂隙型储热含水层为主。对地下热水资源的开发与保护 ,必须坚持可持续发展战略 ,全面规划 ,科学开发。