Quantum dynamics study of isotope effect for H+CH4 reaction using the SVRT model

The semirigid vibrating rotor target model is applied to study the isotope effect in reaction H + CH4-->H-2 + CH3 using time-dependent wave-packet method. The reaction probabilities for producing H-2 and HD product channels are calculated. The energy dependence of the reaction probabilities shows oscillating structures for both reaction channels. At low temperature or collision energies, the H atom abstraction is favored due to tunnelling effect. In partially deuterated CHxDy (x + y = 4), the breaking of the C-H bond is favored over that of the C-D bond in the entire energy range studied. In H + CHD3 reaction at high energies, the HD product dominates simply due to statistical factor. (C) 2003 American Institute of Physics.

Kinetics and Statistical Distributions of Single-Molecule Conformational Dynamics

We developed a coarse-grained yet microscopic detailed model to study the statistical fluctuations of single-molecule protein conformational dynamics of adenylate kinase. We explored the underlying conformational energy landscape and found that the system has two basins of attractions, open and closed conformations connected by two separate pathways. The kinetics is found to be nonexponential, consistent with single-molecule conformational dynamics experiments. Furthermore, we found that the statistical distribution of the kinetic times for the conformational transition has a long power law tail, reflecting the exponential density of state of the underlying landscape. We also studied the joint distribution of the two pathways and found memory effects.

Analysis of micro-failure behaviors in hybrid fiber model composites

Micro-failure modes and statistical fragment lengths in the hybrid fiber and non-hybrid reference composites in the uniaxial tension were investigated. Similiar to the reference experiments, fibers in hybrid strong interface/medium interface fiber composites display a decrease in aspect ratio and an increase in interfacial shear stress (IFSS) with the increase of inter-fiber spacing. While for the fibers with weak interfaces in the hybrid strong interface/weak interface fiber composites, the aspect ratio increases and IFSS decreases with enlargement of inter-fiber spacing, which is contrary to other systems. Finite element numerical analysis was used to interpret the special phenomena.

STATISTICAL THERMODYNAMICS OF POLYDISPERSE POLYMER MIXTURES

A statistical thermodynamics theory of polydisperse polymer blends based on a lattice model description of a fluid is formulated. Characterization of a binary polydisperse polymer mixture requires a knowledge of the pure polymer system and the interaction energy. It is assumed that the intrinsic and interactive properties of polymer (for example, T*, P*, rho*, and epsilon(ij)*) are independent of molecular size. Thermodynamic properties of ternary and higher order mixtures are completely defined in terms of the pure fluid polymer parameters and the binary interaction energies. Thermodynamic stability criteria for the phase transitions of a binary mixture are shown. The binodal and spinodal of general binary systems and of special binary systems are discussed.

STATISTICAL THERMODYNAMICS OF POLYDISPERSE POLYMER BLENDS WITH STRONG INTERACTION

A statistical thermodynamics theory of polydisperse polymer mixtures with strong interaction between dissimilar components based on a lattice fluid model is formulated. Expressions for the free energy, equation of state, phase stability and spinodal for a polydisperse, binary polymer mixture with strong interaction are derived.

STATISTICAL THERMODYNAMICS OF POLYDISPERSE POLYMERS

A statistical thermodynamics theory of polydisperse polymers based on a lattice model of fluids is formulated. Pure polydisperse polymer can be completely characterized by three scale factors and the molecular weight distribution of the system. The equation of state does not satisfy a simple corresponding-states principle, except for a polymer fluid of sufficiently high molecular weight. The relationships between thermal expansion coefficient alpha and isothermal compressibility beta with reduced variables are also predicted.

STATISTICAL THERMODYNAMICS OF A LATTICE FLUID - PURE POLYMER

A statistical thermodynamics theory of a polydisperse polymer based on a lattice model of a fluid is formulated. The pure polydisperse polymer is completely characterized by three scale factors and the distribution law of the system. The equation of state does not satisfy a simple corresponding state principle, except for the polymer fluid with sufficiently high molecular weight.

Outer wave number spectrum and statistical distribution of apparent wave number vector

Based on the ray theory and Longuet-Higgins's linear,model of sea waves, the joint distribution of wave envelope and apparent wave number vector is established. From the joint distribution, we define a new concept, namely the outer wave number spectrum, to describe the outer characteristics of ocean waves. The analytical form of the outer wave number spectrum, the probability distributions of the apparent wave number vector and its components are then derived. The outer wave number spectrum is compared with the inner wave number spectrum for the average status of wind-wave development corresponding to a peakness factor P = 3. Discussions on the similarity and difference between the outer wave number spectrum and inner one are also presented in the paper. (C) 2002 Elsevier Science Ltd. All rights reserved.

滑坡泥石流信息遥感获取与空间预测

On the issue of geological hazard evaluation（GHE）, taking remote sensing and GIS systems as experimental environment, assisting with some programming development, this thesis combines multi-knowledges of geo-hazard mechanism, statistic learning, remote sensing (RS), high-spectral recognition, spatial analysis, digital photogrammetry as well as mineralogy, and selects geo-hazard samples from Hong Kong and Three Parallel River region as experimental data, to study two kinds of core questions of GHE, geo-hazard information acquiring and evaluation model. In the aspect of landslide information acquiring by RS, three detailed topics are presented, image enhance for visual interpretation, automatic recognition of landslide as well as quantitative mineral mapping. As to the evaluation model, the latest and powerful data mining method, support vector machine (SVM), is introduced to GHE field, and a serious of comparing experiments are carried out to verify its feasibility and efficiency. Furthermore, this paper proposes a method to forecast the distribution of landslides if rainfall in future is known baseing on historical rainfall and corresponding landslide susceptibility map. The details are as following: (a) Remote sensing image enhancing methods for geo-hazard visual interpretation. The effect of visual interpretation is determined by RS data and image enhancing method, for which the most effective and regular technique is image merge between high-spatial image and multi-spectral image, but there are few researches concerning the merging methods of geo-hazard recognition. By the comparing experimental of six mainstream merging methods and combination of different remote sensing data source, this thesis presents merits of each method ,and qualitatively analyzes the effect of spatial resolution, spectral resolution and time phase on merging image. (b) Automatic recognition of shallow landslide by RS image. The inventory of landslide is the base of landslide forecast and landslide study. If persistent collecting of landslide events, updating the geo-hazard inventory in time, and promoting prediction model incessantly, the accuracy of forecast would be boosted step by step. RS technique is a feasible method to obtain landslide information, which is determined by the feature of geo-hazard distribution. An automatic hierarchical approach is proposed to identify shallow landslides in vegetable region by the combination of multi-spectral RS imagery and DEM derivatives, and the experiment is also drilled to inspect its efficiency. (c) Hazard-causing factors obtaining. Accurate environmental factors are the key to analyze and predict the risk of regional geological hazard. As to predict huge debris flow, the main challenge is still to determine the startup material and its volume in debris flow source region. Exerting the merits of various RS technique, this thesis presents the methods to obtain two important hazard-causing factors, DEM and alteration mineral, and through spatial analysis, finds the relationship between hydrothermal clay alteration minerals and geo-hazards in the arid-hot valleys of Three Parallel Rivers region. (d) Applying support vector machine (SVM) to landslide susceptibility mapping. Introduce the latest and powerful statistical learning theory, SVM, to RGHE. SVM that proved an efficient statistic learning method can deal with two-class and one-class samples, with feature avoiding produce ‘pseudo’ samples. 55 years historical samples in a natural terrain of Hong Kong are used to assess this method, whose susceptibility maps obtained by one-class SVM and two-class SVM are compared to that obtained by logistic regression method. It can conclude that two-class SVM possesses better prediction efficiency than logistic regression and one-class SVM. However, one-class SVM, only requires failed cases, has an advantage over the other two methods as only "failed" case information is usually available in landslide susceptibility mapping. (e) Predicting the distribution of rainfall-induced landslides by time-series analysis. Rainfall is the most dominating factor to bring in landslides. More than 90% losing and casualty by landslides is introduced by rainfall, so predicting landslide sites under certain rainfall is an important geological evaluating issue. With full considering the contribution of stable factors (landslide susceptibility map) and dynamic factors (rainfall), the time-series linear regression analysis between rainfall and landslide risk mapis presented, and experiments based on true samples prove that this method is perfect in natural region of Hong Kong. The following 4 practicable or original findings are obtained: 1) The RS ways to enhance geo-hazards image, automatic recognize shallow landslides, obtain DEM and mineral are studied, and the detailed operating steps are given through examples. The conclusion is practical strongly. 2) The explorative researching about relationship between geo-hazards and alteration mineral in arid-hot valley of Jinshajiang river is presented. Based on standard USGS mineral spectrum, the distribution of hydrothermal alteration mineral is mapped by SAM method. Through statistic analysis between debris flows and hazard-causing factors, the strong correlation between debris flows and clay minerals is found and validated. 3) Applying SVM theory (especially one-class SVM theory) to the landslide susceptibility mapping and system evaluation for its performance is also carried out, which proves that advantages of SVM in this field. 4) Establishing time-serial prediction method for rainfall induced landslide distribution. In a natural study area, the distribution of landslides induced by a storm is predicted successfully under a real maximum 24h rainfall based on the regression between 4 historical storms and corresponding landslides.

基于精细结构描述及数值试验的断续节理岩体力学参数智能选取

Evaluating the mechanical properties of rock masses is the base of rock engineering design and construction. It has great influence on the safety and cost of rock project. The recognition is inevitable consequence of new engineering activities in rock, including high-rise building, super bridge, complex underground installations, hydraulic project and etc. During the constructions, lots of engineering accidents happened, which bring great damage to people. According to the investigation, many failures are due to choosing improper mechanical properties. ‘Can’t give the proper properties’ becomes one of big problems for theoretic analysis and numerical simulation. Selecting the properties reasonably and effectively is very significant for the planning, design and construction of rock engineering works. A multiple method based on site investigation, theoretic analysis, model test, numerical test and back analysis by artificial neural network is conducted to determine and optimize the mechanical properties for engineering design. The following outcomes are obtained: (1) Mapping of the rock mass structure Detailed geological investigation is the soul of the fine structure description. Based on statistical window，geological sketch and digital photography，a new method for rock mass fine structure in-situ mapping is developed. It has already been taken into practice and received good comments in Baihetan Hydropower Station. (2) Theoretic analysis of rock mass containing intermittent joints The shear strength mechanisms of joint and rock bridge are analyzed respectively. And the multiple modes of failure on different stress condition are summarized and supplied. Then, through introducing deformation compatibility equation in normal direction, the direct shear strength formulation and compression shear strength formulation for coplanar intermittent joints, as well as compression shear strength formulation for ladderlike intermittent joints are deducted respectively. In order to apply the deducted formulation conveniently in the real projects, a relationship between these formulations and Mohr-Coulomb hypothesis is built up. (3) Model test of rock mass containing intermittent joints Model tests are adopted to study the mechanical mechanism of joints to rock masses. The failure modes of rock mass containing intermittent joints are summarized from the model test. Six typical failure modes are found in the test, and brittle failures are the main failure mode. The evolvement processes of shear stress, shear displacement, normal stress and normal displacement are monitored by using rigid servo test machine. And the deformation and failure character during the loading process is analyzed. According to the model test, the failure modes quite depend on the joint distribution, connectivity and stress states. According to the contrastive analysis of complete stress strain curve, different failure developing stages are found in the intact rock, across jointed rock mass and intermittent jointed rock mass. There are four typical stages in the stress strain curve of intact rock, namely shear contraction stage, linear elastic stage, failure stage and residual strength stage. There are three typical stages in the across jointed rock mass, namely linear elastic stage, transition zone and sliding failure stage. Correspondingly, five typical stages are found in the intermittent jointed rock mass, namely linear elastic stage, sliding of joint, steady growth of post-crack, joint coalescence failure, and residual strength. According to strength analysis, the failure envelopes of intact rock and across jointed rock mass are the upper bound and lower bound separately. The strength of intermittent jointed rock mass can be evaluated by reducing the bandwidth of the failure envelope with geo-mechanics analysis. (4) Numerical test of rock mass Two sets of methods, i.e. the distinct element method (DEC) based on in-situ geology mapping and the realistic failure process analysis (RFPA) based on high-definition digital imaging, are developed and introduced. The operation process and analysis results are demonstrated detailedly from the research on parameters of rock mass based on numerical test in the Jinping First Stage Hydropower Station and Baihetan Hydropower Station. By comparison，the advantages and disadvantages are discussed. Then the applicable fields are figured out respectively. (5) Intelligent evaluation based on artificial neural network (ANN) The characters of both ANN and parameter evaluation of rock mass are discussed and summarized. According to the investigations, ANN has a bright application future in the field of parameter evaluation of rock mass. Intelligent evaluation of mechanical parameters in the Jinping First Stage Hydropower Station is taken as an example to demonstrate the analysis process. The problems in five aspects, i. e. sample selection, network design, initial value selection, learning rate and expected error, are discussed detailedly.

人口统计信息空间可视化系统研究

Population research is a front area concerned by domestic and overseas, especially its researches on its spatial visualization and its geo-visualization system design, which provides a sound base for understanding and analysis of the regional difference in population distribution and its spatial rules. With the development of GIS, the theory of geo-visualization more and more plays an important role in many research fields, especially in population information visualization, and has been made the big achievements recently. Nevertheless, the current research is less attention paid to the system design for statistical-geo visualization for population information. This paper tries to explore the design theories and methodologies for statistical-geo-visualization system for population information. The researches are mainly focused on the framework, the methodologies and techniques for the system design and construction. The purpose of the research is developed a platform for population atlas by the integration of the former owned copy software of the research group in statistical mapping system. As a modern tool, the system will provide a spatial visual environment for user to analyze the characteristics of population distribution and differentiate the interrelations of the population components. Firstly, the paper discusses the essentiality of geo-visualization for population information and brings forward the key issue in statistical-geo visualization system design based on the analysis of inland and international trends. Secondly, the geo-visualization system for population design, including its structure, functionality, module, user interface design, is studied based on the concepts of theory and technology of geo-visualization. The system design is proposed and further divided into three parts: support layer, technical layer, user layer. The support layer is a basic operation module and main part of the system. The technical layer is a core part of the system, supported by database and function modules. The database module mainly include the integrated population database (comprises spatial data, attribute data and geographical features information), the cartographic symbol library, the color library, the statistical analysis model. The function module of the system consists of thematic map maker component, statistical graph maker component, database management component and statistical analysis component. The user layer is an integrated platform, which provides the functions to design and implement a visual interface for user to query, analysis and management the statistic data and the electronic map. Based on the above, China's E-atlas for population was designed and developed by the integration of the national fifth census data with 1:400 million scaled spatial data. The atlas illustrates the actual development level of the population nowadays in China by about 200 thematic maps relating with 10 map categories(environment, population distribution, sex and age, immigration, nation, family and marriage, birth, education, employment, house). As a scientific reference tool, China's E-atlas for population has already received the high evaluation after published in early 2005. Finally, the paper makes the deep analysis of the sex ratio in China, to show how to use the functions of the system to analyze the specific population problem and how to make the data mining. The analysis results showed that: 1. The sex ratio has been increased in many regions after fourth census in 1990 except the cities in the east region, and the high sex ratio is highly located in hilly and low mountain areas where with the high illiteracy rate and the high poor rate; 2. The statistical-geo visualization system is a powerful tool to handle population information, which can be used to reflect the regional differences and the regional variations of population in China and indicate the interrelations of the population with other environment factors. Although the author tries to bring up a integrate design frame of the statistical-geo visualization system, there are still many problems needed to be resolved with the development of geo-visualization studies.

Caratterizzazione geo-petrografica, petrologica e geochimica di rocce anatettiche del nord Sardegna

The High Grade Metamorphic Complex (HGMC) of Variscan basement of north Sardinia is characterized by the widespread of migmatites. This study is focused on two localities of NE Sardinia (Porto Ottiolu and Punta Sirenella) where ortho- and para-derivates migmatites outcrop. A geological and structural survey was carried out, leading to the realization of a geological schematic map of Punta Sirenella area. Several samples of different rocks were collected for petrographic, micro-structural minero-chemical and geochemical analyses. In the Porto Ottiolu area three main deformation phases have been identified; D1, characterized by tight folds with sub-horizontal axes, rarely preserved in paragneisses; D2, that produce a pervasive foliation oriented N100° 45°SW marked by biotite and sillimanite blastesis and locally transposed by shear zone oriented N170°; D3, late deformation phase caused symmetric folds with sub-horizontal axes with no axial plane schistosity. Leucosomes form pods and layers along S2 schistosity but also leucosomes along shear zones have been observed. In the Punta Sirenella area, three main deformation phases have been identified; D1, is manifested by the transposition of centimeter-sized leucosomes and is rarely observed in paragneisses were produce open folds with sub-vertical axes; D2, NW-SE oriented on whose XY plane three mineralogical lineation (quartz+plagioclase, fibrolite+quarz and muscovite) lie; D3, a ductile-brittle deformation phase that produce a mylonitc S3 foliation that locally become the most evident schistosity in the field oriented N140° steeply dipping toward NE. In both areas, leucosomes of sedimentary-derived migmatites are generally trondhjemitic pointing out for a H2O fluxed melting reaction, but also granitic leucosomes have been found, produced by muscovite dehydration melting. Leucosomes of migmatitic orthogneiss instead, have granitic compositions. Migmatization started early, during the compressional and crustal thickening (sin-D1, pre-D2) and was still active during exhumation stage. For each studied outcrop of migmatite pseudosections for the average mesosome composition have been calculated; these pseudosections have been used to model the P-T conditions of anatexis on the basis of the melt volume (%) of melt, Si/Al and Na/K molar ratios, modal content of garnet and Si content in metamorphic white mica. Further pseudosections have been calculated for the average composition of leucosomes in order to define the P-T conditions of the end of the crystallization through intersection of solidus curve and isopleths of Si content in white mica and/or XMg ratio in biotite. Thermodynamic modeling on ortho- and sedimentary-derived migmatites of Punta Sirenella yield P-T conditions of 1.1-1.3 GPa - 670-740°C for migmatitic event and 0.75-0.90 GPa - 660-730°C for the end of crystallization. These conditions are fit well with previous studies on adjacent rocks. Modeling of Porto Ottiolu ortho- and sedimentary-derived migmatites yield P-T conditions of 0.85-1.05 GPa - 690-730°C for migmatitic event and 0.35-0.55 GPa - 630-690°C strongly affected by re-equilibration during exhumation, expecially for crystallization conditions. Geochemical analyses of samples belonging to Porto Ottiolu and Punta Sirenella orthogneisses show a strong link with those of other orthogneisses outcropping in NE Sardinia (for instance, Lode-Mamone and Golfo Aranci) that are considered the intrusive counterparts of middle-Ordovician metavolcanics rocks outcropping in the Nappe Zone. Thus, the studied ortogneiss bodies, even lacking radiometric data, can be considered as belonging to the same magmatic cycle.

Statistical Evaluation of the Predictive Toxicology Challenge 2000-2001

Toivonen, H., Srinivasan, A., King, R. D., Kramer, S. and Helma, C. (2003) Statistical Evaluation of the Predictive Toxicology Challenge 2000-2001. Bioinformatics 19: 1183-1193

Model-based detection of spiculated lesions in mammograms

R. Zwiggelaar, T.C. Parr, J.E. Schumm. I.W. Hutt, S.M. Astley, C.J. Taylor and C.R.M. Boggis, 'Model-based detection of spiculated lesions in mammograms', Medical Image Analysis 3 (1), 39-62 (1999)

Using a logical model to predict the growth of yeast

Whelan, K. E. and King, R. D. Using a logical model to predict the growth of yeast. BMC Bioinformatics 2008, 9:97