笼形水簇和溶解甲烷之间平均力势能的约束型分子动力学计算及其在天然气水合物成核研究中的意义

That the dodecahedral water cluster (DWC) can adsorb dissolved methane molecules, an important phenomenon related to the hydrate nucleation study, has been observed through molecular dynamics simulations, but it has not been explained satisfactorily [Guang-Jun Guo; Yi-Gang Zhang; Hua Liu. J. Phys. Chem. C, 2007, 111, 2595]. In order to explain this phenomenon by using the potential of mean force (PMF) between the DWC and the dissolved methane, we perform several series of constrained molecular dynamics simulations in the methane-water system. The distance between the center of DWC and the methane molecule is constrained from 5 Å to 18 Å by adding 0.2 Å every time. For each fixed distance, we perform 20 independent simulations to improve the statistical precision. We first get the constraint force between the DWC and the dissolved methane in each simulation and then calculate the PMF by integrating these forces. Subsequently, the radial distribution function (RDF) is obtained from the PMF through an equation of statistical mechanics. The results show that the RDF has a sharp peak at about 6.2 Å, successfully explaining why the DWC adsorbs dissolved methane molecules. The preferential binding coefficient is a positive value (=2.05±0.5), indicates that the DWC tends to adsorb dissolved methane rather than water molecules in methane aqueous solutions. The curve of PMF for the DWC encaging a methane almost coincides that for the empty DWC, meaning that it is the DWC rather than the encaged methane who could adsorb dissolved methane molecules. By comparing the curves of PMF for different directions of the DWC relative to the dissolved methane, we find that it is the cage face rather than the cage edge or vertex that plays an essential role when the DWC adsorbing dissolved methane. This research sheds light on the driving force for the methane adsorption, and it is helpful in understanding the nucleation process of methane hydrate.

压力和铁含量对铁方镁石(Mg1-xFex)O(x<=0.25)弹性常数影响的第一性原理研究

By first principle methods based on density functional theory (DFT),the equation of state(EOS) and elastic constants of both periclase and ferropericlase are calculated. The pressure and iron doping effects on the elastic constants of ferropericlase are investigated systematically. Firstly, we calculate the elastic constants of periclase and compare the obtained results with experimental data and other theoretical calculations, which shows a encouraging consistence and demonstrates the practicability of first-principle methods. Secondly, by adding iron into periclase crystal model, we build up ferropericlase with iron contents ranging from 0% to 25% mole percent. The corresponding elastic constants are calculated in a large pressure range(0~120GPa). Emphatically, the strong correlation of 3d electrons in transitional elements, such as iron, is difficult to treat in first-principle methods for a long time. The current solution is to make additional correction. During the initial stage of this study, the strong correlation of 3d electrons in iron is not considered, and we observed that addition of iron decreases the volume of ferropericlase, which is totally contradictory to the experimental data. By applying LDA+U approximation in order to solve the strongly correlated 3d electron of iron, we observed the expansion of volume by iron as expected. On the basis of the LDA+U approximation, the elastic constants of ferropericlase are calculated. After a detailed analysis of data obtained from theoretical calculations, we have reached the following conclusions:(1)pressure imposes positive effects on all elastic constants, and the degree of effects is C11>C12>C44. (2) Iron has no distinctive effects on C11 and C12, although some fluctuations are observed around 60GPa. However, iron has obvious softening effects on C44 The softening effects on C44 are intensified as pressure increases. Above the 100GPa, the effects increase greatly, even surpasses the pressure's positive effects in ferropericlase crystal models with iron mole percent of having 12.5%, 18.75% and 25% iron content. (3)As to the modulus deprived from elastic constants, iron has no effect on the adiabatic bulk module BS, only a little fluctuation around 60GPa. We find iron's softening effects on shear modulus G. (4)We find out that, compared with low iron content, elastic constants with iron content approaching 25mole% is consistently fluctuated，which may be caused by the limitations of the LDA+U approximation method itself. (5)We investigate the pressure and Fe doping effects on elastic anisotropy factor（A=(2C44+C12-C11)/C11） of ferropericlase and find out that iron contents will lower the critical isotropic pressure. At the same pressure, when the pressure is below the isotropic pressure, iron softens the anisotropy factor ; when pressure surpasses the isotropic pressure, iron increases the anisotropy factor.

复杂介质边界元法数值模拟研究

A major impetus to study the rough surface and complex structure in near surface model is because accuracy of seismic observation and geophysical prospecting can be improved. Wave theory study about fluid-satuated porous media has important significance for some scientific problems, such as explore underground resources, study of earth's internal structure, and structure response of multi-phase porous soil under dynamic and seismic effect. Seismic wave numerical modeling is one of the effective methods which understand seismic propagation rules in complex media. As a numerical simulation method, boundary element methods had been widely used in seismic wave field study. This paper mainly studies randomly rough surface scattering which used some approximation solutions based on boundary element method. In addition, I developed a boundary element solution for fluid saturated porous media. In this paper, we used boundary element methods which based on integral expression of wave equation to study the free rough surface scattering effects of Kirchhoff approximation method, Perturbation approximation method, Rytov approximation method and Born series approximation method. Gaussian spectrum model of randomly rough surfaces was chosen as the benchmark model. The approximation methods result were compared with exact results which obtained by boundary element methods, we study that the above approximation methods were applicable how rough surfaces and it is founded that this depends on and ( here is the wavenumber of the incident field, is the RMS height and is the surface correlation length ). In general, Kirchhoff approximation which ignores multiple scatterings between any two surface points has been considered valid for the large-scale roughness components. Perturbation theory based on Taylor series expansion is valid for the small-scale roughness components, as and are .Tests with the Gaussian topographies show that the Rytov approximation methods improves the Kirchhoff approximation in both amplitude and phase but at the cost of an extra treatment of transformation for the wave fields. The realistic methods for the multiscale surfaces come with the Born series approximation and the second-order Born series approximation might be sufficient to guarantee the accuracy of randomly rough surfaces. It could be an appropriate choice that a complex rough surface can be divided into large-, medium-, and small-scale roughness components with their scattering features be studied by the Kirchhoff or Rytov phase approximations, the Born series approximation, and the perturbation theory, respectively. For this purpose, it is important to select appropriate parameters that separate these different scale roughness components to guarantee the divided surfaces satisfy the physical assumptions of the used approximations, respectively. In addition, in this paper, the boundary element methods are used for solving the porous elastic wave propagation and carry out the numerical simulation. Based on the fluid-saturated porous model, this paper analyses and presents the dynamic equation of elastic wave propagation and boundary integral equation formulation of fluid saturated porous media in frequency domain. The fundamental solutions of the elastic wave equations are obtained according to the similarity between thermoelasticity and poroelasticity. At last, the numerical simulation of the elastic wave propagation in the two-phase isotropic media is carried out by using the boundary element method. The results show that a slow quasi P-wave can be seen in both solid and fluid wave-field synthetic seismograms. The boundary element method is effective and feasible.

锦屏电站地下厂房卸荷岩体参数研究

It is a basic work to ascertain the parameters of rock mass for evaluation about stability of the engineering. Anisotropism、inhomogeneity and discontinuity characters of the rock mass arise from the existing of the structural plane. Subjected to water、weathering effect、off-loading, mechanical characters of the rock mass are greatly different from rock itself, Determining mechanical parameters of the rock mass becomes so difficult because of structure effect、dimension effect、rheological character, ‘Can’t give a proper parameter’ becomes one of big problems for theoretic analysis and numerical simulation. With the increment of project scale, appraising the project rock mass and ascertaining the parameters of rock mass becomes more and more important and strict. Consequently, researching the parameters of rock mass has important theoretical significance and actual meaning. The Jin-ping hydroelectric station is the first highest hyperbolic arch dam in the world under construction, the height of the dam is about 305m, it is the biggest hydroelectric station at lower reaches of Yalong river. The length of underground factory building is 204.52m, the total height of it is 68.83m, the maximum of span clearance is 28.90m. Large-scale excavation in the underground factory of Jin-ping hydroelectric station has brought many kinds of destructive phenomenon, such as relaxation、spilling, providing a precious chance for study of unloading parameter about rock mass. As we all know, Southwest is the most important hydroelectric power base in China, the construction of the hydroelectric station mostly concentrate at high mountain and gorge area, basically and importantly, we must be familiar with the physical and mechanical character of the rock mass to guarantee to exploit safely、efficiently、quickly, in other words, we must understand the strength and deformation character of the rock mass. Based on enough fieldwork of geological investigation, we study the parameter of unloading rock mass on condition that we obtain abundant information, which is not only important for the construction of Jin-ping hydroelectric station, but also for the construction of other big hydroelectric station similar with Jin-ping. This paper adopt geological analysis、test data analysis、experience analysis、theory research and Artificial Neural Networks （ANN） brainpower analysis to evaluate the mechanical parameter, the major production is as follows: (1)Through the excavation of upper 5-layer of the underground powerhouse and the statistical classification of the main joints fractures exposed, We believe that there are three sets of joints, the first group is lay fracture, the second group and the fourth group are steep fracture. These provide a strong foundation for the following calculation of and analysis; (2)According to the in-situ measurement about sound wave velocity、displacement and anchor stress, we analyses the effects of rock unloading effect，the results show a obvious time-related character and localization features of rock deformation. We determine the depth of excavation unloading of underground factory wall based on this. Determining the rock mass parameters according to the measurement about sound wave velocity with characters of low- disturbing、dynamic on the spot, the result can really reflect the original state, this chapter approximately the mechanical parameters about rock mass at each unloading area; (3)Based on Hoek-Brown experienced formula with geological strength index GSI and RMR method to evaluate the mechanical parameters of different degree weathering and unloading rock mass about underground factory, Both of evaluation result are more satisfied; (4)From the perspective of far-field stress, based on the stress field distribution ideas of two-crack at any load conditions proposed by Fazil Erdogan (1962)，using the strain energy density factor criterion (S criterion) proposed by Xue changming(1972)，we establish the corresponding relationship between far-field stress and crack tip stress field, derive the integrated intensity criterion formula under the conditions of pure tensile stress among two line coplanar intermittent jointed rock，and establish the corresponding intensity criterion for the exploratory attempt; (5)With artificial neural network, the paper focuses on the mechanical parameters of rock mass that we concerned about and the whole process of prediction of deformation parameters, discusses the prospect of applying in assessment about the parameters of rock mass，and rely on the catalog information of underground powerhouse of Jinping I Hydropower Station, identifying the rock mechanics parameters intellectually，discusses the sample selection, network design, values of basic parameters and error analysis comprehensively. There is a certain significance for us to set up a set of parameters evaluation system，which is in construction of large-scale hydropower among a group of marble mass.

软土亚塑性模型与一维非线性固结理论研究

With the great development of Tianjing New Coastal District economy, people need more land to build and live. Land subsidence, which is caused by its special engineering geological conditions, has restricted the further development in the district. Soft soil consolidation is main factor of land subsidence ;thus , on the basis of consolidation theory, the paper make further study on soft soils one-dimension nonlinear consolidation which contains two parts:(1) the nonlinear consolidation of permeability coefficient and compressibility coefficient changing with time and depth, which means real one-dimension nonlinear consolidation;(2) the non-homogeneous consolidation of permeability coefficient and compressibility coefficient only changing with depth. Firstly, nonlinear characteristics of soft soils are elaborated. Hypoplastic theory is introduced to establish a modified soft soils nonlinear constitutive model; the nonlinear governing equation of compressibility coefficient is built, and the nonlinear characteristics of compressibility coefficient are analyzed. Secondly, Considering Load Fluctuation and soil thickness changing ,the consolidation characteristics of single layer is discussed in the paper; meanwhile, on the basis of the Davis and Raymond’s hypothesis and single layer nonlinear consolidation equation, the doubled-layer one-dimension nonlinear consolidation equation is also derived. The solution of the equation is obtained by analytical method, and the consolidation characteristics of doubled-layer soft soil nonlinear theory is also analyzed. Finally, based on assumption that permeability coefficient and compressibility coefficient is varying along depth, single layer soil one-dimension non-homogeneous consolidation differential equation is derived; and the approximate solution is obtained. Furthermore, the single layer non-homogeneous consolidation is extended to double layer non-homogeneous consolidation theory. By using parabolic differential scheme, the matrix equation is established; and the solution of the matrix equation is obtained by chase method. Consolidation characteristics of soil soft single (double) layer non-homogeneous consolidation theory and Terzaghi’s theory are also discussed.

南海沉积物中的放射虫及其古环境意义

In this paper a systematic study of radiolarian from surface sediments of all the South China Sea (SCS) has initially been done for its deposit ecology, biogeography and paleoenvironment significance. The paleoenvironment information obtained by radiolarian analysis and other sedimentary method for core samples is also made use as the synthesis proxy for revealing the paleoenvironment changes in the SCS and the relations of it with the past globe change during last 200ka. Some results come out of this study as: 1) Radiolarian skeleton chemistry composition and skeleton morphological features were analyzed, chiefly dividing them as 15 types of basic morphological features: 2) Analysis of biogeographical feature demonstrates that the fauna in SCS obviously belonging to a transitional type of west Pacific - Indian Ocean and has a particularity of itself: 3) Tendency of radiolarian population distribution is lower in shallow continental shelf area, increasing gradually toward the abyssal region; 4) Nine character boundaries of radiolarian depth distribution in the sediments from whole the South China Sea may be recognized; 5)Two radiolarian transfer functions for paleotemperature and paleo-primary productivity in the South China Sea have also been established respectively. The equation of transfer function for winter paleotemperature has only an average estimated error of 0.18678 ℃ and the equation for paleo-primary productivity has the calculation accuracy of 85.31%; 6) Changes of radiolarian individuals, numbers of species and H(S) values in core NS93-5 show the completely different oceanic geographical circumstance and ecology structure in the Last Maximum Glacial with present; 7) The abundance variation of some raiolarian warm species and cold species indicate the changes of water masse features along with the paleoenvironment evolution, showing that this sea area clearly is controlled in 6 issues of oxygen isotopes by the cold water masses; 8) By comparative analysis of δ ~(18)O curves with GISP2;s ice core can core 17940 of the northern SCS, the occurring characters of D/O's events 1-21 and Heinrich's events H1-H6 have been revealed in this sea area by core NS93-5, which prove the existence of paleoclimatic tele-connections between the southern SCS and Arctic region since about 200ka BP.

改善三维波动方程叠前深度偏移处理效果的方法研究

3D wave equation prestack depth migration is the effective tool for obtaining the exact imaging result of complex geology structures. It's a part of the 3D seismic data processing. 3D seismic data processing belongs to high dimension signal processing, and there are some difficult problems to do with. They are: How to process high dimension operators? How to improve the focusing? and how to construct the deconvolution operator? The realization of 3D wave equation prestack depth migration, not only realized the leap from poststack to prestack, but also provided the important means to solve the difficult problems in high dimension signal processing. In this thesis, I do a series research especially for the solve of the difficult problems around the 3D wave equation prestack depth migration and using it as a mean. So this thesis service for the realization of 3D wave equation prestack depth migration for one side and improve the migration effect for another side. This thesis expatiates in five departs. Summarizes the main contents as the follows: In the first part, I have completed the projection from 3D data point area to low dimension are using de big matrix transfer and trace rearrangement, and realized the liner processing of high dimension signal. Firstly, I present the mathematics expression of 3D seismic data and the mean according to physics, present the basic ideal of big matrix transfer and describe the realization of five transfer models for example. Secondly, I present the basic ideal and rules for the rearrange and parallel calculate of 3D traces, and give a example. In the conventional DMO focusing method, I recall the history of DM0 process firstly, give the fundamental of DMO process and derive the equation of DMO process and it's impulse response. I also prove the equivalence between DMO and prestack time migration, from the kinematic character of DMO. And derive the relationship between DMO base on wave equation and prestack time migration. Finally, I give the example of DMO process flow and synthetic data of theoretical models. In the wave equation prestak depth migration, I firstly recall the history of migration from time to depth, from poststack to prestack and from 2D to 3D. And conclude the main migration methods, point out their merit and shortcoming. Finally, I obtain the common image point sets using the decomposed migration program code.In the residual moveout, I firstly describe the Viterbi algorithm based on Markov process and compound decision theory and how to solve the shortest path problem using Viterbi algorithm. And based on this ideal, I realized the residual moveout of post 3D wave equation prestack depth migration. Finally, I give the example of residual moveout of real 3D seismic data. In the migration Green function, I firstly give the concept of migration Green function and the 2D Green function migration equation for the approximate of far field. Secondly, I prove the equivalence of wave equation depth extrapolation algorithms. And then I derive the equation of Green function migration. Finally, I present the response and migration result of Green function for point resource, analyze the effect of migration aperture to prestack migration result. This research is benefit for people to realize clearly the effect of migration aperture to migration result, and study on the Green function deconvolution to improve the focusing effect of migration.

东营凹陷中央隆起带次生油藏成藏机制和预测

It is the key project of SINOPEC at ninth five years period with a lot of work and very difficult, which the main object are the study of pool-forming mechanism, distribution rule and pool-forming model of complex secondary pool at Dongying formation in high mature exploration area, and building theories and methods of research, description and prediction of secondary fault block pool. This paper apply comprehensively with various theories, method and techniques of geology, seismic, well log, reservoir engineering, meanwhile apply with computer means, then adopt combination of quality and quantitative to develop studies of pool-forming mechanism, model and pool prediction of fault block pool. On the based of stretch, strike-slip, reversal structure theories, integrated the geometry, kinematics, and dynamics of structure, it is show that the structure framework, the structure evolve, formation mechanism of central uplift belt of Dongying depression and control to formation and distribute of secondary complex fault block pool. The opening and sealing properties, sealing mechanism and sealing models of pool-controlling fault are shown by using quality, direction of normal stress, relations between interface and rock of two sides of fault and shale smear factor (SSF), as well as the juxtaposition of fault motion stage and hydrocarbon migration, etc. The sealing history of controlling fault, formation mechanism and distribute the regulation are established by combining together with bury history, structure evolve history, fault growth history stress field evolve history, which can be guide exploration and production oil field. It were bring up for the first time the dynamics mechanism of Dongying central uplift which were the result of compound tress field of stretch, strike-slip and reversal, companion with reversal drag structure, arcogenesis of paste and salt beds. The dual function of migration and sealing of fault were demonstrated in the research area. The ability of migration and sealing oil of pool-controlling fault is controlled by those factors of style of fault combination, activity regulation and intensity of fault at the period of oil migration. The four kinds of sealing model of pool-controlling fault were established in the research area, which the sealing mechanism of fault and distribution regulation of oil in time and space. The sealing ability of fault were controlled by quality, direction of normal stress, relations between interface and rock of two sides of fault and shale smear factor (SSF), as well as the juxtaposition of fault motion stage and hydrocarbon migration, etc. The fuzzy judge of fault sealing is the base of prediction of secondary pool. The pool-forming model of secondary was established in the research area, which the main factors are ability migration and sealing. The transform zone of fault, inner of arc fault and the compound area of multi fault are enrichment region of secondary pool of Dongying formation, which are confirm by exploration with economic performance and social performance.

指数矩阵近似计算在地震波场延拓中的应用

Seismic wave field numerical modeling and seismic migration imaging based on wave equation have become useful and absolutely necessarily tools for imaging of complex geological objects. An important task for numerical modeling is to deal with the matrix exponential approximation in wave field extrapolation. For small value size matrix exponential, we can approximate the square root operator in exponential using different splitting algorithms. Splitting algorithms are usually used on the order or the dimension of one-way wave equation to reduce the complexity of the question. In this paper, we achieve approximate equation of 2-D Helmholtz operator inversion using multi-way splitting operation. Analysis on Gauss integral and coefficient of optimized partial fraction show that dispersion may accumulate by splitting algorithms for steep dipping imaging. High-order symplectic Pade approximation may deal with this problem, However, approximation of square root operator in exponential using splitting algorithm cannot solve dispersion problem during one-way wave field migration imaging. We try to implement exact approximation through eigenfunction expansion in matrix. Fast Fourier Transformation (FFT) method is selected because of its lowest computation. An 8-order Laplace matrix splitting is performed to achieve a assemblage of small matrixes using FFT method. Along with the introduction of Lie group and symplectic method into seismic wave-field extrapolation, accurate approximation of matrix exponential based on Lie group and symplectic method becomes the hot research field. To solve matrix exponential approximation problem, the Second-kind Coordinates (SKC) method and Generalized Polar Decompositions (GPD) method of Lie group are of choice. SKC method utilizes generalized Strang-splitting algorithm. While GPD method utilizes polar-type splitting and symmetric polar-type splitting algorithm. Comparing to Pade approximation, these two methods are less in computation, but they can both assure the Lie group structure. We think SKC and GPD methods are prospective and attractive in research and practice.

共反射面元叠加

The seismic survey is the most effective prospecting geophysical method during exploration and development of oil/gas. The structure and the lithology of the geological body become increasingly complex now. So it must assure that the seismic section own upper resolution if we need accurately describe the targets. High signal/noise ratio is the precondition of high-resolution. As one important seismic data processing method, Stacking is an effective means to suppress the records noise. Broadening area of surface stacked is more important to enhance genuine reflection signals and suppressing unwanted energy in the form of coherent and random ambient noise. Common reflection surface stack is a macro-model independent seismic imaging method. Based on the similarity of CRP trace gathers in one coherent zone, CRS stack effectively improves S/N ratio by using more CMP trace gathers to stack. It is regarded as one important method of seismic data processing. Performing CRS stack depends on three attributes. However, the equation of CRS is invalid under condition of great offset. In this thesis, one method based on velocity model in depth domain is put forward. Ray tracing is used to determine the traveltime of CRP in one common reflection surface by the least squares method to regress the equation of CRS. Then we stack in the coherent seismic data set according to the traveltime, and get the zero offset section. In the end of flowchart of implementing CRS stack, one method using the dip angle to enhance the ratio of S/N is used. Application of the method on synthetic examples and field seismic records, the results of this method show an excellent performance of the algorithm both in accuracy and efficiency.

分子水平上研究地质流体的物理化学性质

Geological fluids exist in every geosphere of the Earth and play important roles in many processes of material transformations, energetic interchanges and geochemical interactions. To study the physicochemical properties and geochemical behaviors of geological fluids turn Girt to be one of the challenging issues in geosciences. Compared with conventional approaches of experiments and semi-theoretical modeling, computer simulation on molecular level shows its advantages on quantitative predictions of the physicochemical properties of geological fluids under extreme conditions and emerges as a promising approach to find the characteristics of geological fluids and their interactions in different geospheres of the Earth interior.This dissertation systematically discusses the physicochemical properties of typical geological fluids with state-of-the-art computer simulation techniques. The main results can be summarized as follows: (1) The experimental phase behaviors of the systems CH4-C2H6 and. CO2 have been successfully reproduced with Monte Carlo simulations. (2) Through comprehensive isothermal-isobaric molecular dynamics simulations, the PVT data of water hia^e been extended beyond experimental range to about 2000 K and 20 GPa and an improved equation of state for water has been established. (3) Based on extensive computer simulations, am optimized molecular potential for carbon dioxide have been proposed, this model is expected to predict different properties of carbon dioxide (volumetric properties, phase equilibria, heat of vaporization, structural and dynamical properties) with improved accuracies. (4) On the basis of the above researches of the end-members, a set of parameters for unlike interactions has been proposed by non-linear fitting to the ab initio potential surface of CO2-H2O and is superior to the common used mixing rule and the results of prior workers vs/Ith remarkable accuracies, then a number of simulations of the mixture have been carried out to generate data under high temperatures and pressures as an important complement to the limited experiments. (5) With molecular dynamics simulations, various structural, dynamical and thermodynamical properties of ionic solvations and associations have been oomprehensively analyzed, these results not only agree well with experimental data and first principle calculation results, but also reveal some new insights into the microscopic ionic solvation and association processes.

地幔副矿物和硫化物的热（PVT）状态方程研究

矿物PVT状态方程是研究矿物在一定温压条件下的晶胞体积与温度、压力之间的关系，依据这个基本关系，可以了解矿物在高温高压下的密度、弹性、热膨胀等性质。矿物PVT状态方程的研究可以了解矿物在地球深部存在的结构状态，为进一步的理论计算提供基础的数据，其结果也可以与天然和人工地震的地震波反演的结果对比，对地球深部的地质作用过程、物质结构状态和组成进行限制。然而，目前矿物PVT状态方程的研究主要集中在氧化物矿物和上地幔主要矿物（橄榄石和辉石）及其高压相（瓦兹利石、林伍德石、方镁铁矿、Majorite、Mg-Perovskite、Ca-Perovskite）的研究上，对石榴石、尖晶石等地幔常见副矿物和硫化物矿物的PVT状态方程的研究很少。 作者在参与搭建并完善金刚石压腔外加温系统的基础上，利用北京同步辐射X射线衍射实验技术结合金刚石压腔外加温技术对天然铁铝榴石、锰铝榴石、铬尖晶石进行了PVT状态方程的研究，同时对闪锌矿、辰砂、方铅矿、辉钼矿、辉锑矿等硫化物矿物进行了相变及状态方程的研究。结合前人研究成果，讨论了类质同象置换对镁铝－铁铝系列石榴石、锰铝－铁铝系列石榴石、尖晶石和硫化物矿物相变及状态方程的影响。获得了以下研究结果： 1）镁铝－铁铝系列石榴石和锰铝－铁铝系列石榴石的体弹模量都随着铁铝榴石组分的增加而增大。其主要原因是在二价阳离子位置上Fe2+取代了Mg2+、Mn2+。在镁铝－铁铝榴石系列中Mg2+的共价键半径（1.36Å）要大于Fe2+的共价键半径（1.17Å），而Mg2+－O键长（2.270Å）与铁铝榴石中的Fe2+－O（2.299Å）键长基本相当。在锰铝－铁铝榴石系列中， 尽管Mn2+的共价键半径（1.17Å）与铁铝榴石中的Fe2+共价键半径（1.17Å）相等，但是Mn2+－O键长（2.326Å）大于Fe2+－O键长（2.299Å）。较小的键长和共价键半径将会增强离子间的结合力，从而具有较强的抗压缩能力，因此随铁铝榴石组分的增加，镁铝－铁铝榴石系列和锰铝－铁铝榴石系列具有较大的体弹模量。 2）首次获得了铬尖晶石（(Mg0.6766Fe0.2808Na0.0073Ti0.0014)0.9661(Cr1.4874Al0.5367)2.0241O4）的体弹模量的温度导数。结合前人关于其他组分尖晶石的实验结果发现，尖晶石中在四面体位置上发生Fe2+－Mg2+置换对体弹模量的影响要大于在八面体位置上发生Cr3+－Al3+置换对体弹模量的影响。而造成铬尖晶石的体弹模量值比其他组分尖晶石的体弹模量值大的主要原因也是四面体位置上的Fe2+－Mg2+的类质置换。 3）依据获得的尖晶石和石榴石的状态方程计算了不同地幔岩模型（橄榄岩和榴辉岩模型）的密度值在上地幔温压条件下的变化情况。结果表明，在尖晶石二辉橄榄岩模型中尖晶石含量的改变（2％－10％）会引起较大的密度变化（2.2％）；在石榴石二辉橄榄岩（石榴石含量14％－20％）和榴辉岩（石榴石含量37％－45％）模型中石榴石含量的变化几乎未引起其密度值的变化，但石榴石是这两种地幔岩模型中的重要组成矿物。 4）首次获得了辰砂的Cinnabar相、方铅矿的B33相、辉钼矿、辉锑矿体弹模量的温度导数和热膨胀系数。讨论了闪锌矿、辰砂、方铅矿的相变情况。 5）总结了锌的、汞的、铅的硫族化合物发生结构相变的规律。认为造成锌的、汞的、铅的硫族化合物的相变压力随阴离子原子序数的增加（S→Se→Te）而逐渐减小的原因是：元素周期表中相对较大原子序数的原子具有更多的核内电子，引起价电子及导带电子的有效位能相对变弱，引起电离能降低，因此在相对较低的压力下就容易发生结构相变。 6）分析了ZnS中Fe2+替代Zn2+、Sb2S3－Bi2S3、MoS2－WS2以及同族相同结构不同组分的简单硫化物矿物的阴、阳离子对体弹模量值的影响。认为简单硫化物矿物的体弹模量值取决于阴、阳离子的离子半径、电负性以及键长。

An in silico approach for screening flavonoids as P-glycoprotein inhibitors based on a Bayesian-regularized neural network

P-glycoprotein (P-gp), an ATP-binding cassette (ABC) transporter, functions as a biological barrier by extruding cytotoxic agents out of cells, resulting in an obstacle in chemotherapeutic treatment of cancer. In order to aid in the development of potential P-gp inhibitors, we constructed a quantitative structure-activity relationship (QSAR) model of flavonoids as P-gp inhibitors based on Bayesian-regularized neural network (BRNN). A dataset of 57 flavonoids collected from a literature binding to the C-terminal nucleotide-binding domain of mouse P-gp was compiled. The predictive ability of the model was assessed using a test set that was independent of the training set, which showed a standard error of prediction of 0.146 +/- 0.006 (data scaled from 0 to 1). Meanwhile, two other mathematical tools, back-propagation neural network (BPNN) and partial least squares (PLS) were also attempted to build QSAR models. The BRNN provided slightly better results for the test set compared to BPNN, but the difference was not significant according to F-statistic at p = 0.05. The PLS failed to build a reliable model in the present study. Our study indicates that the BRNN-based in silico model has good potential in facilitating the prediction of P-gp flavonoid inhibitors and might be applied in further drug design.

Characterising Model-Based Reasoning

Lee M.H., Characterising Model-Based Reasoning, Proc. 10th Int. Workshop on Principles of Diagnosis, (DX'99), Loch Awe, Scotland, 1999, pp140-146.

Hierarchical Multi-classification with Predictive Clustering Trees in Functional Genomics

Struyf, J., Dzeroski, S. Blockeel, H. and Clare, A. (2005) Hierarchical Multi-classification with Predictive Clustering Trees in Functional Genomics. In proceedings of the EPIA 2005 CMB Workshop