Study of the electron density in MgO, (Mg0.963Fe0.037)O and Cu2O by the maximum entropy method and multipole refinements: comparison between methods

 The electron densities determined by the maximum entropy method and by the multipole refinement approach are compared with each other, in terms of some topological properties according to the Bader formalism (Laplacian and eigenvalues of the Hessian matrix of the electron density at the critical points). The cases of MgO, (Mg,Fe)O and Cu₂O are examined. The best agreement is observed for the critical points along the Mg–O, (Mg,Fe)–O and Cu–O directions, whereas larger discrepancies occur at the other critical points. Plots of the electron densities generated by the maximum entropy method and the multipole formalism along the most representative crystallographic directions contribute to elucidating the comparison between approaches. Received: 3 July 2001 / Accepted: 7 March 2002     

On the application of the maximum entropy meshfree method for elastoplastic geotechnical analysis

In this study, the Maximum Entropy Meshfree (MEM) method is employed for analysing geotechnical problems involving material nonlinearity, assuming small strains. The efficiency of the MEM method is evaluated through several solution schemes for the global governing equations as well as the local constitutive equations. The conventional implicit approach involving the Newton-Raphson method and an explicit adaptive dynamic relaxation technique are employed for solving the governing equations, while local constitutive equations are solved numerically as well as analytically. Two- and three-dimensional numerical experiments are performed to study the efficiency of different configurations of the solution scheme, which leads to some important conclusions about application of the MEM method in geotechnical problems.     

Estimation of semivariograms by the maximum entropy method

A wide variety of semivariograms may be represented in terms of a first- or second-order autoregressive (AR) process, and the nugget effect may be included by use of a moving average (MA) process. The weighting parameters for these models have a simple functional dependence on the value of the sill and the semivariance at the first and second lag. These may be estimated either graphically from the semivariogram or directly from the computed values. Improved spectral estimates of geophysical data have been obtained by the use of the maximum entropy method, and the necessary equations were adapted here for the estimation of the weighting parameters of the AR and the MA processes. Comparison among the semivariograms obtained for the ideal case, the observed case, and the estimated case for artificial series show excellent correspondence between the ideal and estimated while the observed semivariogram may show marked divergence.     

超高密度电法在追索破碎带中的应用

这里阐述了超高密度电法的基本理论及其工作方式,并利用超高密度电法对破碎带进行地球物理实地勘察。通过研究表明,超高密度电法较普通电阻率法在数据采集、数据处理、数据异常分辨率等方面优越,且具有成本低,效率高,测试便捷等优点。最后用实例说明该方法在破碎带探测中的实用性和有效性。     

熵权法改进的模糊数学滑坡稳定性评价方法研究

滑坡是中国最为常见的一种地质灾害类型,其具有的易发、频发特点使得人民的生命财产安全受到了严重的威胁,滑坡的稳定性评价是滑坡防灾减灾工作中最为关键的一项工作。鉴于滑坡诱发因素具有模糊性的特点,文章以陕西省勉县新铺镇发育的典型堆积层滑坡为例,在地质环境条件分析的基础上,考虑了采用模糊数学法进行滑坡稳定性评价,并引入热力学中“熵”的概念,采用熵权法确定了滑坡诱发因子的权重,进而提出了一种基于熵权法改进的模糊数学滑坡稳定性评价新方法。结果表明：新提出的基于熵权法改进的模糊数学滑坡稳定性评价方法克服了传统模糊综合评价方法主观性判断滑坡影响因子权重的弊端;通过数值模拟法进行滑坡稳定性定量化分析验证,发现两种方法评价结论较为吻合,说明了所提出的新方法具有一定的可靠性。基于熵权法改进的模糊数学滑坡稳定性评价方法较为快速简捷,可用于临灾快速预警、应急救援等突发情况下的滑坡防灾减灾工作。     

SiO bonded interactions in coesite: a comparison of crystalline, molecular and experimental electron density distributions

Bond critical point properties of electron density distributions calculated for representative Si₅O₁₆ moieties of the structure of coesite are compared with those observed and calculated for the bulk crystal. The values calculated for the moieties agree with those observed to within ∼5%, on average, whereas those calculated for the crystal agree to within ∼10%. As the SiOSi angles increase and the SiO bonds shorten, there is a progressive build-up in the calculated electron density along the bonds. This is accompanied by an increase in both the curvatures of the electron density, both perpendicular and parallel to each bond, and the Laplacian of the electron density distribution at the bond critical points. The cross sections of the bonds at the critical points become more circular as the angle approaches 180o. Also, the bonded radius of the oxide anion decreases about twice as much as that of the Si cation as the SiO bond length decreases and the fraction of s-character of the bond is indicated to increase. A knowledge of electron density distributions is central to our understanding of the forces that govern the structure, properties, solid state reactions, surface reactions and phase transformations of minerals. The software (CRYSTAL95 and TOPOND) used in this study to calculate the bond critical properties of the electron density and Laplacian distributions is bound to promote a deeper understanding of crystal chemistry and properties. Received: 23 February 1998 / Revised, accepted: 16 July 1998     

高密度电阻率法在覆盖层厚度探测中的应用

高密度电阻率法是以岩、矿石的电性差异为基础,通过探测场的参数变化获得电性局部差异,从而认识被测目标的一种勘探手段。阐述了高密度电阻率法测定覆盖层厚度的工作原理、方法及其数据的处理分析过程,并将其应用于工程实践。实例分析表明,该方法对测定覆盖层的厚度具有较好效果,且具有成本低、效率高、测试简便等优点,因此其在工程应用方面具有一定价值。      

Electron density distributions and bonded interactions for the fibrous zeolites natrolite, mesolite and scolecite and related materials

 For the fibrous zeolites natrolite, Na₂[Al₂Si₃O₁₀]·2H₂O, mesolite, Na₂Ca₂[Al₂Si₃O₁₀]₃·8H₂O, and scolecite, Ca[Al₂Si₃O₁₀]·3H₂O, with topologically identical aluminosilicate framework structures, accurate single-crystal X-ray diffraction data have been analyzed by least-squares refinements using generalized scattering factor (GSF) models. The final agreement indices were R(F ) = 0.0061, 0.0165, and 0.0073, respectively. Ensuing calculations of static deformation [Δρ(r)], and total, [ρ(r)], model electron density distributions served to study chemical bonding, in particular by topological electron density analyses yielding bond critical point (bcp) properties and in situ cation electronegativities. The results for 32 SiO, 24 AlO, 14 CaO, and 12 NaO unique bonds are compiled and analyzed in terms of both mean values and correlations between bond lengths, bonded oxygen radii, bcp densities, curvatures at the bcps, and electronegativities. Comparison with recent literature data obtained from both experimental electron density studies on minerals and model calculations for geometry-optimized molecules shows that the majority of the present findings conforms well with chemical expectation and with the trends observed from molecular modeling. For the SiO bond, the shared interaction is indicated to increase with decreasing bond length, whereas the AlO bond is of distinctly more polar nature, as is the NaO bond compared to CaO. Also, the observed ranges of the Si and Al in situ electronegativities and their mean electronegativities agree well with both Pauling's values and model calculation results, and statistically significant correlations are obtained which are consistent with trends described for oxide and nitride molecules. Received: 10 May 1999 / Revised, accepted: 14 September 1999     

折射法和高密度电法在古滑坡勘探中的应用

古滑坡体地球物理调查方法技术的选择对勘探效果至关重要。以吉林省通化市拟建集安—通化高速公路滑坡体为例,采用折射波法和高密度电法,利用二维反演技术进行数据处理。结合地质信息,确定了滑坡体的形态及厚度变化,厚度最大约20 m,滑坡性质为堆积层滑坡。研究结果表明折射波法和高密度电法进行古滑坡勘探,效果较好。     

熵权法在水资源与水环境评价中的研究进展

随着人口增长和经济社会的发展,水资源的供需矛盾日益增多,对水资源进行合理开发、高效利用、优化配置、全面节约、有效保护、综合治理是至关重要的新任务。熵权法是研究水资源可持续利用的重要方法,可以剔除指标体系中对评价结果贡献较小的指标,减少人为因素对于主观权重的影响,其计算结果真实准确,能够客观地反映水资源与水环境的现状,因此被广泛应用于水资源与水环境评价中,从而为水资源的高效利用及水环境的综合评价提供科学依据。本文对熵权法的由来及在水资源与水环境评价中的发展进程进行了探讨,重点对熵权法在水资源量、水资源承载力、水环境质量和水生态环境评价四个方面的应用进行了讨论和总结,并发现熵权法在水资源与水环境评价中有着良好的应用前景;同时,针对当前熵权法在水资源与水环境评价中存在的不足,提出了改进建议,为水资源与水环境评价的研究方向提供了新思路。除此之外,对熵权法的未来进行了展望：熵权法可与其他方法创新结合共同使用,构建合理全面的评价指标体系,在水资源利用发展趋势、时空格局演变等领域推广应用。     

浅层地震和高密度电法在城市规划调查中的综合应用

探明断层位置、摸清第四系覆盖层厚度是新区规划前期需要解决的地质问题;旨在为新区可持续发展及减少地质灾害提供基础地质资料。利用地震反射波法和高密度电阻率法进行联合测量;采用两种方法的优势综合解释异常特征,优化解释效果,准确反映研究区可能存在的地质问题。表明地震反射波法和高密度电阻率法在调查断层位置和第四系覆盖层厚度方面,是可行有效的。     

高密度电法视电阻率数据预处理算法

高密度电法通过电极供电、测量电流和电压,采集视电阻率数据。在采集数据过程中,由于某些操作或仪器原因,往往使数据中包含人为错误,或外界干扰产生的量值较大的“过失误差”以及不可避免的带随机性质且量值较小的“偶然误差”。数据预处理的任务就是,限制“过失误差”和压制“偶然误差”对反演结果的影响。这里分析了误差产生的原因及电阻率数据处理的特点,比较人工处理与计算机程序处理的差异,根据几种算法编写出不同的数据处理程序,对算例进行误差限制处理,并对处理结果进行了分析对比研究。     

高密度电法在三峡库区滑坡勘察中的应用

高密度电阻率法是一种基于岩土体的电性差异而进行勘探的物探方法。在介绍了高密度电法基本原理和系统结构的基础上,通过在三峡库区某滑坡勘察中应用高密度电法确定滑体厚度和基岩面形态的实例,探讨了在滑坡勘察中高密度电法的适用条件和野外工作方法,并结合钻探成果和工程地质测绘资料对其影像成果进行了有效解释。实践表明该技术在与常规勘察方法结合起来进行滑坡勘察时,勘探效率高。应用配套软件处理后,勘测数据生成的地电断面图直观清晰,定性、定量解释可靠,能得到符合实际的滑坡体参数,可以较好地应用于多种勘察方法相结合的滑坡勘察中。     

Calculation of the configurational entropy of Al, Si in layer silicates using the cluster variation method

Entropies of Al-Si in layer silicates have been calculated using a series of CVM approximations for the honeycomb lattice. The parameters of the models have been constrained by ²⁹Si NMR data. The results of low order approximations such as “pair” and “star” have been rejected because of their low accuracy at high Al/(Al+Si) ratios. Reasonably accurate results have been achieved with the help of the “hexagon” and “star-hexagon” approximations. Received: 31 October 1997 / Revised, accepted: 17 April 1998     

高密度电法技术在牡蛎礁勘查中的应用效果

天津牡蛎礁是全新世以来海侵海退过程中在天津滨海平原留下的重要地质遗迹,是海陆变迁的佐证,对推演天津滨海平原的成陆史具有重要的科学价值。选用物探高密度电法探测手段对宁河县七里海罾口河南岸的牡蛎礁分布进行了试验研究,并布设了7个钻孔对高密度电法的探测结果进行验证。结果表明:高密度电法技术能经济、快速、有效地探测地下牡蛎礁的分布。     

高密度电阻率法在勘察黄土洞穴及岩溶中的装置适用性研究

为了探究高密度电阻率法各种装置的适用性,基于有限差分法进行高密度电阻率法二级排列、三级排列、温纳装置、偶极装置、微分装置、偶极—偶极装置、斯伦贝谢装置等7种装置高、低阻异常体正演模拟.通过模拟结果可以看出,偶极装置对于低阻异常体和高阻异常体的探测效果均比较好,温纳装置仅适用于高阻异常体的探测以及高低阻异常体分界面的划分,其他装置模拟得到的高、低阻异常体的形态或位置与实际情况有一定偏差.将模拟结果运用于黄土洞穴、岩溶勘察中,取得了较好的探测效果,可供类似工区参考使用.     

充水溶洞特征的高密度电阻率法反演分析研究

在高密度电法勘探中,不同性质的溶洞其反演电阻率特征有差异,溶洞为空洞时反演电阻率表现为高阻,充满水时表现则为低阻,而充水溶洞的电阻率反演特征很难判断.文章通过构建不同充水程度的溶洞模型进行正演模拟,利用最小二乘法对模型的地电断面进行反演,对比不同反演成像模型的地电响应特征.结果表明,充水溶洞的电阻率随溶洞充水量的增加而减小,低阻的范围随着水量的增加而不断扩大,其可分辨性强.野外探查资料进一步验证了模拟结果,所获得的认识对地下溶洞的电法探测分析具有一定的指导意义.     

高密度电法在岩溶路基勘察中的应用

高密度电阻率法勘探以其生产成本低,工作效率高等特点,在工程地质勘察中得到了广泛的应用。高密度电法采取较密集的测点以及多种装置的组合同时测量,可提供丰富的地电信息,有利于数据资料的处理与解释。这里在分析高密度电阻率法所基于的静电场理论的基础上,归纳溶洞、滑坡、断裂等地球物理特征,结合某高速公路的高密度电阻率法勘探资料,给出了不同地电模型的异常分布情况,提出了一些提高探测能力和解释精度的数据处理分析方法。通过实例证明,这些方法的正确性以及在实际应用中的良好效果,充分展现出了高密度电阻率法在当今工程地质勘察中所发挥的重要作用和优越性。     

附加质量法在昆明新机场填料压实密度检测中的应用研究

附加质量法是粗粒料密度测试的无损检测方法之一,介绍了附加质量法的基本原理和理论模型,并成功应用于昆明新机场粗粒料填筑的压实密度检测。试验结果表明：（1）附加质量法检测得到的地基刚度与灌水法检测得到的干密度呈线性相关,相关系数为0.81,利用率定试验得到的经验关系计算得到的干密度与验证试验的相对误差在-1.78%～1.75%之间,其检测精度能够满足施工检测精度检测要求,并给出了昆明新机场粗粒料压实密度检测的经验关系式;（2）附加质量法具有操作简单、检测速度快捷、被检测粗粒料无损伤等优点,是一项很有发展前景的无损检测技术。