Space–time multiresolution atomistic visualization of MgO and MgSiO3 liquid data

First-principles molecular dynamics simulations of complex material systems such as geophysically relevant oxide and silicate liquids produce massive amounts of time-varying three-dimensional data for the atomic configurations. Given the high accuracy of these data, it is desirable to extract as much information hidden in the data as possible. In this paper, we elaborate on our recently proposed scheme to support interactive visualization at space–time multiresolution of the atomistic simulation data. Instead of just focusing on direct rendering of the given data, additional data (containing more quantitative and qualitative information) that usually have to be extracted by some other means are extracted and rendered on the fly. This allows us to gain better insight into the global as well as local spatio-temporal behavior of the data in the context of bonding, radial distribution, atomic coordination, clustering, structural stability and distortion, and diffusion. We illustrate such visualization for the simulation data on the liquid phases of MgO and MgSiO₃—the two most abundant components of Earth’s mantle. Our analysis shows that the structure and dynamics of both liquids change substantially with compression, with no discernible effects of temperature in most cases.     

Interactive visualization of 3D mantle convection

The current availability of thousands of processors at many high performance computing centers has made it feasible to carry out, in near real time, interactive visualization of 3D mantle convection temperature fields, using grid configurations having 10–100 million unknowns. We will describe the technical details involved in carrying out this endeavor, using the facilities available at the Laboratory of Computational Science and Engineering (LCSE) at the University of Minnesota. These technical details involve the modification of a parallel mantle convection program, ACuTEMan; the usage of client–server socket based programs to transfer upwards of a terabyte of time series scientific model data using a local network; a rendering system containing multiple nodes; a high resolution PowerWall display, and the interactive visualization software, DSCVR. We have found that working in an interactive visualizastion mode allows for fast and efficient analysis of mantle convection results. Electronic supplementary material  The online version of this article (doi:) contains supplementary material, which is available to authorized users.     

Anomalous elasticity of talc at high pressures: Implications for subduction systems

Talc is a layered hydrous silicate mineral that plays a vital role in transporting water into Earth’s interior and is crucial for explaining geophysical observations in subduction zone settings. In this study, we explored the structure, equation of state, and elasticity of both triclinic and monoclinic talc under high pressures up to 18 GPa using first principles simulations based on density functional theory corrected for dispersive forces. Our results indicate that principal components of the full elastic constant tensor C₁₁ and C₂₂, shear components C₆₆, and several off-diagonal components show anomalous pressure dependence. This non-monotonic pressure dependence of elastic constant components is likely related to the structural changes and is often manifested in a polytypic transition from a low-pressure polytype talc-I to a high-pressure polytype talc-II. The polytypic transition of talc occurs at pressures within its thermodynamic stability. However, the bulk and shear elastic moduli show no anomalous softening. Our study also shows that talc has low velocity, extremely high anisotropy, and anomalously high V_P/V_S ratio, thus making it a potential candidate mineral phase that could readily explain unusually high V_P/V_S ratio and large shear wave splitting delays as observed from seismological studies in many subduction systems.     

Equation of state, elasticity, and shear strength of pyrite under high pressure

 Physical properties including the equation of state, elasticity, and shear strength of pyrite have been measured by a series of X-ray diffraction in diamond-anvil cells at pressures up to 50 GPa. A Birch–Murnaghan equation of state fit to the quasihydrostatic pressure–volume data obtained from laboratory X-ray source/film techniques yields a quasihydrostatic bulk modulus K _0T =133.5 (±5.2) GPa and bulk modulus first pressure derivative K ^′ _0T =5.73 (±0.58). The apparent equation of state is found to be strongly dependent on the stress conditions in the sample. The stress dependency of the high-pressure properties is examined with anisotropic elasticity theory from subsequent measurements of energy-dispersive radial diffraction experiments in the diamond-anvil cell. The calculated values of K _0T depend largely upon the angle ψ between the diffracting plane normal and the maximum stress axis. The uniaxial stress component in the sample, t=σ₃−σ₁, varies with pressure as t=−3.11+0.43P between 10 and 30 GPa. The pressure derivatives of the elastic moduli dC ₁₁/dP=5.76 (±0.15), dC ₁₂/dP=1.41 (±0.11) and dC ₄₄/dP=1.92 (±0.06) are obtained from the diffraction data assuming previously reported zero-pressure ultrasonic data (C ₁₁=382 GPa, C ₁₂=31 GPa, and C ₄₄=109 GPa). Received: 21 December 2000 / Accepted: 11 July 2001     

Single-crystal elastic properties of chondrodite: implications for water in the upper mantle

Chondrodite, a member of the humite group of minerals, forms by hydration of olivine and is stable over a range of temperatures and pressures that includes a portion of the uppermost mantle. We have measured the single crystal elastic properties of a natural chondrodite specimen at ambient conditions using Brillouin spectroscopy. The isotropic aggregate bulk (K) and shear (μ) moduli calculated from the single-crystal elastic moduli, C_ij, are: K_S=118.4(16) GPa and μ=75.6(7) GPa. A comparison of the structures and elasticity of olivine and chondrodite indicate that the replacement of O with (OH,F) in M²⁺O₆ octahedra has a small effect on the elasticity of humite-group minerals. The slightly diminished elastic moduli of humite-group minerals (as compared to olivine) are likely caused by a smaller ratio of strong structural elements (SiO₄ tetrahedra) to weaker octahedra, and perhaps a more flexible geometry of edge-sharing MO₄(O,OH,F)₂ octahedra. In contrast to the humite-olivine group minerals, the incorporation of water into garnets and spineloids leads to a more substantial decrease in the elastic properties of these minerals. This contrasting behavior is due to formation of O₄H₄ tetrahedra and vacant hydroxyl-bearing octahedra in the garnets and spineloids, respectively. Therefore, the mechanism of incorporation of H/OH into mineral phases, not only degree of hydration, should be taken into account when estimating the effect of water on the elastic properties of minerals. The bulk elastic wave velocities of chondrodite and olivine are very similar. If humite-like incorporation of OH is predominant in the upper mantle, then the reaction of OH with olivine will have a minor or possibly no detectable effect on seismic velocities. Thus, it may be difficult to distinguish chondrodite-bearing rocks from “anhydrous” mantle on the basis of seismically determined velocities for the Earth. Received: 25 February 1998 / Revised, accepted: 18 August 1998     

基于组件的水力数值模拟可视化系统

传统的水力数值模拟方式难以直观、形象地展示数学模型的内在规律。本文旨在探索新的水力数值模拟方式,应用软件工程新出现的组件编程模型封装水力数学模型,以使其数值模拟过程实现可视化,并依据可视化反馈信息对数值计算实施驾驭。     

A waveguide-based flexible CO2-laser heating system for diamond-anvil cell applications

Fiber-based laser heating systems offer high flexibility and are increasingly used in high-pressure/high-temperature research. Previous fiber-based laser heating systems were based on lasers delivering radiation with 1-μm wavelength that show unfavorable heating characteristics for many sample materials. We report on the development and first experiments of a waveguide (fiber)-based CO₂-laser heating system that can be used in a flexible manner for high-temperature research and for high-pressure/temperature experiments when combined with diamond-anvil cells. The waveguide-based CO₂-laser heating system allows convenient heating of optically transparent samples without the need for adding an additional laser absorber. In a pilot experiment, the flexible heating system has been installed on a Brillouin scattering system to measure high-temperature sound-wave velocities in single-crystal MgO. The waveguide-based CO₂-laser heating system offers perspectives for a variety of scientific applications, most importantly those that require the use of synchrotron facilities where space is limited and flexible solutions are required.     

Stability of various hydrous phases in CMAS pyrolite-H<Subscript>2</Subscript>O system up to 25 GPa

 We carried out a series of melting experiments with hydrous primitive mantle compositions to determine the stability of dense hydrous phases under high pressures. Phase relations in the CaO–MgO–Al₂O₃–SiO₂ pyrolite with ˜2 wt% of water have been determined in the pressure range of 10–25 GPa and in the temperature range between 800 and 1400 °C. We have found that phase E coexisting with olivine is stable at 10–12 GPa and below 1050 °C. Phase E coexisting with wadsleyite is stable at 14–16 GPa and below 900 °C. A superhydrous phase B is stable in pyrolite below 1100 °C at 18.5 GPa and below 1300 °C at 25 GPa. No hydrous phases other than wadsleyite are stable in pyrolite at 14–17 GPa and 900–1100 °C, suggesting a gap in the stability of dense hydrous magnesium silicates (DHMS). We detected an expansion in the stability field of wadsleyite to lower pressures (12 GPa and 1000 °C). The H₂O content of wadsleyite was found to decrease not only with increasing temperature but also with increasing pressure. The DHMS phases could exist in a pyrolitic composition only under the conditions present in the subducting slabs descending into the lower mantle. Under the normal mantle and hot plume conditions, wadsleyite and ringwoodite are the major H₂O-bearing phases. The top of the transition zone could be enriched in H₂O in accordance with the observed increase in water solubility in wadsleyite with decreasing pressure. As a consequence of the thermal equilibration between the subducting slabs and the ambient mantle, the uppermost lower mantle could be an important zone of dehydration, providing fluid for the rising plumes. Received: 9 September 2002 / Accepted: 11 January 2003 Acknowledgements The authors are thankful to Y. Ito for the assistance with the EPMA measurement, A. Suzuki, T. Kubo and T. Kondo for technical help with the high-pressure experiments and Raman and X-ray diffraction measurements and C.R. Menako for technical support. K. Litasov thanks H. Taniguchi for his continuous encouragement and the Center for Northeast Asian Studies of Tohoku University and the Japanese Society for the Promotion of Science for the research fellowships. This work was partially supported by the Grant-in-Aid of Scientific Research of the Priority Area (B) of the Ministry of Education, Science, Sport, and Culture of the Japanese government (no. 12126201) to E. Ohtani.     

煤层气地面与井下一体化抽采三维可视化管理系统关键技术

在对典型矿区不同储层条件下煤层气协调开发技术模式和地面与井下联合高效抽采技术分析总结的基础上,结合人工智能技术,实现了煤层气地面与井下一体化抽采三维可视化管理系统的智能化。根据煤层气地面与井下抽采系统中三维要素的不同特征,分别采用地面建筑物与抽采设备的3DMAX静态建模和基于钻孔数据的地质体动态建模。运用对原始数据进行解析控制插值算法的精度和视窗的消隐与裁剪等技术,实现了三维要素的多角度观察、放大、漫游、旋转、平移、叠加、剥离、透明和纹理处理等可视化功能。系统在晋城矿区寺河区块进行实际应用,取得了良好的效果。     

面向三极科学的三维可视化系统应用研究

南极、北极和青藏高原作为地球的"三极"是全球变化的敏感区和研究热点.随着天空地一体化对地观测技术的快速发展,三极时空信息呈现出海量、高时效、多维度的大数据特征.但由于缺乏有效的可视化手段,这些数据很难被非科研人员理解和认知.如何面向不同人群,快速直观地展示三极最新科学发现所产生的时空数据,已成为数据可视化研究迫切需要解...     

国产香烟矿物组成的初步研究

利用X射线衍射仪对28种国产香烟烟灰及其中的两种香烟(绿南京和云烟)的卷烟纸灰烬、烟丝以及过滤嘴中的矿物成分进行了研究.初步研究结果表明,香烟烟丝中含有一水草酸钙石,过滤嘴中不含任何矿物,烟灰中的矿物主要是方解石,此外还含有少量石英、钾盐、钾矾、石膏等矿物.这些矿物具有不同的来源:方解石来自卷烟纸,一水草酸钙石是烟叶生长期间自身合成的矿物,石膏是香烟燃烧过程中新形成的矿物.这些研究结果有可能为全面认识香烟致病机理提供一定的科学依据.     

High-pressure behaviour of serpentine minerals: a Raman spectroscopic study

Four main serpentine varieties can be distinguished on the basis of their microstructures, i.e. lizardite, antigorite, chrysotile and polygonal serpentine. Among these, antigorite is the variety stable under high pressure. In order to understand the structural response of these varieties to pressure, we studied well-characterized serpentine samples by in situ Raman spectroscopy up to 10 GPa, in a diamond-anvil cell. All serpentine varieties can be metastably compressed up to 10 GPa at room temperature without the occurrence of phase transition or amorphization. All spectroscopic pressure-induced changes are fully reversible upon decompression. The vibrational frequencies of antigorite have a slightly larger pressure dependence than those of the other varieties. The O–H-stretching modes of the four varieties have a positive pressure dependence, which indicates that there is no enhancement of hydrogen bonding in serpentine minerals at high pressure. Serpentine minerals display two types of hydroxyl groups in the structure: inner OH groups lie at the centre of each six-fold ring while outer OH groups are considered to link the octahedral sheet of a given 1:1 layer to the tetrahedral sheet of the adjacent 1:1 layer. On the basis of the contrasting behaviour of the Raman bands as a function of pressure, we propose a new assignment of the OH-stretching bands. The strongly pressure-dependent modes are assigned to the vibrations of the outer hydroxyl groups, the less pressure-sensitive peaks to the inner ones.     

High pressure elasticity and phase transformation in brucite, Mg(OH)2

The first pressure derivatives of the second-order elastic constants have been calculated for brucite, Mg(OH)₂ from the second- and third-order elastic constants. The deformation theory and finite strain elasticity theory have been used to obtain the second- and third-order elastic constants of Mg(OH)₂ from the strain energy of the lattice. The strain energy ϕ is calculated by taking into account the interactions up to third nearest neighbors in the Mg(OH)₂ lattice. ϕ is then compared with the strain dependent lattice energy from continuum model approximation to obtain the expressions of elastic constants. The complete set of six second-order elastic constants C _IJ of brucite exhibits large anisotropy. Since C ₃₃ (= 21.6 GPa), which corresponds to the strength of the material along the c-axis direction, is less than the longitudinal mode C ₁₁ (= 156.7 GPa), the interlayer binding forces are weaker than the binding forces along the basal plane of Mg(OH)₂. The 14 nonvanishing components of the third-order elastic constants, C _IJK , of brucite have been obtained. All the C _IJK of brucite are negative except the values of C ₁₁₄ (= 230.36 GPa), C ₁₂₄ (= 75.45 GPa) and C ₁₃₄ (= 36.98 GPa). The absolute values of the C _IJK are, in general, one order of magnitude greater than the C _IJ ’s in the Mg(OH)₂ system as usually expected for a crystalline material. To our knowledge, no previous data are available to compare the pressure derivatives of brucite. The pressure derivatives of the two components viz., C ₁₄ and C ₃₃ become negative indicating an elastic instability in brucite while under pressure. This may be related to the phase transition of brucite largely involving rearrangements of H atoms revealed in the Raman spectroscopic, powder neutron diffraction and synchrotron X-ray diffraction studies.     

连云港海洋牧场综合管理可视化系统的设计与实现

基于江苏连云港海洋牧场建设管理业务需求，系统收集、整合连云港海洋牧场综合信息资料，综合运用GIS技术、三维可视化技术及数据库搭建技术，建立连云港海洋牧场综合管理数据库，设计了可视化系统的总体架构，实现了海洋牧场综合信息“一张图”管理、人工鱼礁投放全流程管理、地形地貌三维展示等功能，为相关管理工作提供技术支撑平台。     

CO2分压条件下煤中矿物质溶解度数值模拟

查明煤中矿物质在不同温度和CO₂分压条件下溶解度变化规律,能为注入CO₂过程中煤储层渗透率分析提供重要依据。借助水文地球化学模拟软件PHREEQC对在不同温度和CO₂分压条件下煤中各矿物的溶解度进行了水化学模拟,得出不同温度和CO₂分压条件下矿物质溶解度的变化规律。结果表明：在无CO₂分压时,随着温度的升高各矿物的溶解度增加;当溶液中CO₂分压增加到一定程度时,随着温度的升高各矿物的溶解度降低（石英除外）;在温度相同时,随着CO₂分压的增加,所有矿物（石英除外）溶解度均增加,方解石的溶解度随着CO₂分压的升高呈现出迅速增加的趋势,其他矿物随着CO₂分压的升高,溶解度增加的速率较为缓慢。     

平面可视化技术对山东德南断裂系的精细识别

德南断裂带是山东德南洼陷的主要油气聚集场所 ,精细识别各断层的分布有重要的现实意义。将平面可视化技术应用于德南断裂的精细识别取得了很好的效果 ,已识别出德南断裂是一个向西散开的断裂系 ,它从北到南由 1、 2、 3号北倾断层组成 ;1、 2号断层最终汇聚为一条 ,2号断层下降盘发育 3～ 4条反向补偿断层 ;3号断层是一个小型的断裂系 ,由 5～ 7个北倾断层组成 ,平面上亦向西散开 ;剖面上该断裂系主要反映为向上分开、向下汇聚的帚状断裂系 ;同时还发现了由 3号断裂系控制的断块群。对德南断裂系的精细识别为进一步的钻井勘探和储层建模的研究提供了可靠的依据     

纳米探矿——用地气携带的纳米物质勘查隐伏矿

矿体周围广泛赋存着纳米物质,其可在地球排气的作用下从深部向地表迁移。在地表或地表附近可俘获这些纳米物质,这些纳米物质与矿体发出的直接信息密切相关。通过对其成分或聚集态等进行分析,可勘查隐伏矿。本文介绍了纳米探矿的应用现状和一些实例,探讨了该技术所存在的问题,并对今后的研究工作进行了展望。     

地下水流场三维流线可视化模拟与实现

流线对流场的描述是场描述的一种基本形式,在生成流线算法中质点追踪算法是简单而快速的。但是,质点追踪算法在流线行进过程中会产生歧义点。为了解决地下水流场三维流线可视化中质点追踪算法产生歧义点的问题,本文从流线的定义出发,以流线方向为K·J取最大值的方向为原则,提出了降维行进算法,并对一个理论模型定义的流场进行了流线可视化研究,实现了流场的三维流线模拟与可视化表述,其结果与理论研究相吻合。     

三维地质建模及可视化系统的设计与开发

三维地学模拟是三维地质信息GIS可视化的核心内容。基于基础GIS软件平台MAPGIS,利用功能强大的三维可视化开发平台MAPGIS-TDE,设计、开发具有自主版权的三维地质建模及可视化系统。MAPGIS-TDE包括MAPGIS内核模块、MAPGIS-TDE基础平台、MAPGIS-TDE构建平台和基于MAPGIS-TDE的应用系统等4个层次。基于MAPGIS-TDE的三维地质建模及可视化系统分为地质数据管理、二维地质分析、地质断面处理、地质结构建模和地质属性建模等5大功能模块。系统实现时,将空间数据库划分为基础地理图形库、区域地质数据库、工程地质数据库、水文地质数据库、地球物理数据库、地球化学数据库等6类。该系统不仅提供了强大的地质数据管理、三维地质建模以及模型的可视化功能,还为专业技术人员提供了一个可视化的分析、设计平台。     

多地震属性体实时融合三维可视化技术

多属性融合技术是近年来针对单一属性的局限性而发展起来的一项新技术。通过研究三维空间中多种地震属性体实时融合技术,提出了一种实现方案。采用八叉树结构有效进行数据的动态管理,基于Shader编程技术,利用GPU可编程管线加速,实现多属性体融合的三维可视化。基于该方案,研发了三维可视化多属性体融合系统,实现了基于RGB映射和属性加权的两种融合技术,保证了多属性体高质量实时融合渲染,通过实际应用取得了良好效果。