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101.
Atomistic calculations of structural and elastic properties of serpentine minerals: the case of lizardite 总被引:1,自引:0,他引:1
A.-L. Auzende R. J.-M. Pellenq B. Devouard A. Baronnet O. Grauby 《Physics and Chemistry of Minerals》2006,33(4):266-275
The physical properties of the hydrous phyllosilicate lizardite have been investigated by atomistic simulation using the GULP code based on transferable semi-empirical interatomic potentials. Lizardite behavior was first investigated during structure relaxation at room temperature. The Helmholtz free energy is minimum for an equilibrium structure that is in agreement with experiment. The bulk, shear, and Young modulii for lizardite were calculated along with the Poisson ratio. From the shear and bulk modulii, we also calculated translational and longitudinal acoustic wave velocities that are important quantities for tectonophysics models. As expected, lizardite is stiffer in the a direction parallel to the layers than in the c perpendicular direction; the variation of the unit cell parameters with pressure is in good agreement with experiment. The cohesive energy between two successive layers along c direction was calculated at 0.33 eV (i.e., 0.11 eV per OH bond) in good agreement with recent ab initio calculations. Upon pressure and temperature variations, we evidenced that structural changes are mainly pressure induced; pressure being accommodated by a decrease of the c parameter up to 10 GPa. We also found that the change of slope in the derivative of the c cell parameter with respect to pressure occurring around 2 GPa originates from the bending of the interlayer hydroxyl groups with respect to the layer normal direction. 相似文献
102.
Traction image method for irregular free surface boundaries in finite difference seismic wave simulation 总被引:16,自引:1,他引:16
In this study, we propose a new numerical method, named as Traction Image method, to accurately and efficiently implement the traction-free boundary conditions in finite difference simulation in the presence of surface topography. In this algorithm, the computational domain is discretized by boundary-conforming grids, in which the irregular surface is transformed into a 'flat' surface in computational space. Thus, the artefact of staircase approximation to arbitrarily irregular surface can be avoided. Such boundary-conforming gridding is equivalent to a curvilinear coordinate system, in which the first-order partial differential velocity-stress equations are numerically updated by an optimized high-order non-staggered finite difference scheme, that is, DRP/opt MacCormack scheme. To satisfy the free surface boundary conditions, we extend the Stress Image method for planar surface to Traction Image method for arbitrarily irregular surface by antisymmetrically setting the values of normal traction on the grid points above the free surface. This Traction Image method can be efficiently implemented. To validate this new method, we perform numerical tests to several complex models by comparing our results with those computed by other independent accurate methods. Although some of the testing examples have extremely sloped topography, all tested results show an excellent agreement between our results and those from the reference solutions, confirming the validity of our method for modelling seismic waves in the heterogeneous media with arbitrary shape topography. Numerical tests also demonstrate the efficiency of this method. We find about 10 grid points per shortest wavelength is enough to maintain the global accuracy of the simulation. Although the current study is for 2-D P-SV problem, it can be easily extended to 3-D problem. 相似文献
103.
由于煤层气的解吸热效应,煤层气的运移过程是一个非等温过程。因此,温度场对煤层气渗流有着重要的影响。前人在研究煤层气渗流规律的研究中并没有同时考虑滑脱效应和温度场因素的影响,而在实际的深部开采中综合考虑滑脱效应和温度场的影响对研究深部煤层气运移规律有着重要的意义。因此本文建立了考虑滑脱效应及温度场的煤层气渗流数学模型,利用有限元数值方法研究了考虑滑脱效应和温度场耦合的煤层气运移规律;研究了考虑滑脱效应和温度场对压力场分布的影响;对考虑滑脱效应及温度场因素的煤层气产量进行了预测。得出了随着温度的升高煤储层的压力在降低,温度的升高对煤层气的产量有着负面的影响这一重要结论。 相似文献
104.
库车坳陷侏罗系煤成气动力学模拟研究 总被引:1,自引:0,他引:1
应用黄金管—高压釜封闭体系热模拟实验与GC、GC-IRMS分析技术,结合KINETICS专用软件,对库车坳陷侏罗系煤成气进行了动力学模拟研究。库车坳陷侏罗系煤具有高的产气性,在高演化阶段主要产甲烷气;侏罗系煤热解气甲烷碳同位素为-36‰~-25‰,乙烷碳同位素为-28‰~-16‰;甲烷、C2-C5气态烃的生成活化能分别为(47~64k)calm/ol、(55~72k)calm/ol,频率因子各为5.265×1013s-1、5.388×1018s-1。在此基础上,进一步探讨了克拉2气田天然气的成因。研究认为,克拉2气田天然气属阶段捕获的煤成气,主要聚集了5~1Ma时期的天然气,其成熟度Ro分布范围为1.3%~2.5%。 相似文献
105.
Tingting Yao Craig Calvert Tom Jones Glen Bishop Yuan Ma Lincoln Foreman 《Mathematical Geology》2006,38(1):51-62
Spectral simulation has gained application in building geologic models due to the advantage of better honoring the spatial continuity of petrophysical properties, such as reservoir porosity and shale volume. Distinct from sequential simulation methods, spectral simulation is a global algorithm in the sense that a global density spectrum is calculated once and the inverse Fourier transform is performed on the Fourier coefficient also only once to generate a simulation realization. The generated realizations honor the spatial continuity structure globally over the whole field instead of only within a search neighborhood, as with sequential simulation algorithms. However, the disadvantage of global spectral simulation is that it traditionally cannot account for the local information such as the local continuity trends, which are often observed in reservoirs and hence are important to be accounted for in geologic models. This disadvantage has limited wider application of spectral simulation in building geologic models. In this paper, we present ways of conditioning geologic models to the relevant local information. To account for the local continuity trends, we first scale different frequency components of the original model with local-amplitude spectrum ratios that are specific to the local trend. The sum of these scaled frequency components renders a new model that displays the desired local continuity trend. The implementation details of this new method are discussed and examples are provided to illustrate the algorithm. 相似文献
106.
利用GIS的强大空间数据架构功能,将各类水文物探数据与空间数据相关联,建立了基于GIS技术的综合水文物探系统。水文物探数据量大,而且复杂多变,本系统利用新兴的GIS技术和数据库功能对水文物探属性数据与空间数据进行有效的整合,高效地管理空间与属性数据,实现了图形编辑、空间分析、数据的查询与统计、专题图绘制、以及数值模拟等功能。利用本系统可对图形进行空间处理分析,对各类数据进行各种查询,实现图形和数据的互动,并对所获得的数据制作各种专题图,并且通过数值模拟具体、直观的再现观测实体的空间位置与相应的属性,为综合预测与评估提供科学依据。 相似文献
107.
RegCM3模式对中国东部夏季降水的模拟试验 总被引:35,自引:4,他引:35
利用最新发布的区域气候模式RegCM3对1998年5—8月中国东部降水进行了模拟试验,考察了模式对降水和大尺度环流系统的模拟能力。结果表明:不同对流性降水方案对不同月份、不同区域的降水模拟效果差别较大,采用Kuo方案和Grell方案时模拟的降水效果要好于BM方案;RegCM3能较成功地再现异常降水的月际尺度变化和空间分布等基本特征;模式还较好地模拟了西太平洋副高脊线的演变过程和两次向北传播的季节内振荡。该模式可应用于中国东部夏季风降水的研究。 相似文献
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