Electron density distribution in Si and Ge using multipole, maximum entropy method and pair distribution function analysis

The local, average and electronic structure of the semiconducting materials Si and Ge has been studied using multipole, maximum entropy method (MEM) and pair distribution function (PDF) analyses, using X-ray powder data. The covalent nature of bonding and the interaction between the atoms are clearly revealed by the two-dimensional MEM maps plotted on (100) and (110) planes and one-dimensional density along [100], [110] and [111] directions. The mid-bond electron densities between the atoms are 0.554 e/?³ and 0.187 e/?³ for Si and Ge respectively. In this work, the local structural information has also been obtained by analyzing the atomic pair distribution function. An attempt has been made in the present work to utilize the X-ray powder data sets to refine the structure and electron density distribution using the currently available versatile methods, MEM, multipole analysis and determination of pair distribution function for these two systems.      

Recovery of lifetime distributions from frequency-domain fluorometry data by means of the quantified maximum entropy method

The new quantified version of the maximum entropy method allows one to recover lifetime distributions with a precise statement of the accuracy of position, surface, and broadness of peaks in the distribution. Applications to real data (2,6-ANS in aqueous solutions of sodium dodecyl sulfate micelles of -cyclodextrin) are presented.Died on September 1, 1993.     

The principle of the maximum entropy method

Abstract

The theoretical background of the maximum entropy method (MEM) when it is applied to restore the electron or nuclear densities from diffraction data is described. In MEM, the concept of “entropy” is introduced to deal with any incompleteness in an observation in a proper way. An incompleteness causes some ambiguities in the results to some extent. The essence of the method is to find a solution which necessarily agrees with the observation, leaving the measure of ambiguities (entropy) maximum. A few results for simple structures with typical types of chemical bonding are also presented.     

Application of maximum entropy method for the study of electron density distribution in SrS, BaS and PuS using powder X-ray data

A study of the electronic structure of the three sulphides, SrS, BaS and PuS has been carried out in this work, using the powder X-ray intensity data from JCPDS powder diffraction data base. The statistical approach, MEM (maximum entropy method) is used for the analysis of the data for the electron density distribution in these materials and an attempt has been made to understand the bonding between the metal atom and the sulphur atom. The mid-bond electron density is found to be maximum for PuS among these three sulphides, being 0.584 e/Å3 at 2.397 Å. SrS is found to have the lowest electron density at the mid-bond (0.003 e/ų) at 2.118 Å from the origin leaving it more ionic than the other two sulphides studied in this work. The two-dimensional electron density maps on (100) and (110) planes and the one-dimensional profiles along the bonding direction [111] are used for these analyses. The overall and individual Debye-Waller factors of atoms in these systems have also been studied and analyzed. The refinements of the observed X-ray data were carried out using standard softwares and also a routine written by the author     

Time-dependent radiative transfer using Chapman-Enskog maximum entropy method

The time-dependent problems of radiative transfer involve a coupling between radiation and material energy fields and are nonlinear because of proposed temperature dependence of the medium characteristics in semi-infinite medium with Rayleigh anisotropic scattering. By means of the limited flux, Chapman-Enskog and maximum entropy technique the time-dependent radiative transfer equation has been solved explicitly. The maximum entropy method is used to solve the resulting differential equation for radiative energy density. The calculations are carried out for temperature (normalized dimensionless) Θ(x,τ), radiative energy density and net flux with Rayleigh and anisotropic scattering for different space at different times.     

On the axiomatic approach to the maximum entropy principle of inference

Recent axiomatic derivations of the maximum entropy principle from consistency conditions are critically examined. We show that proper application of consistency conditions alone allows a wider class of functionals, essentially of the form ∝ dx p(x)[p(x)/g(x)] ^s , for some real numbers, to be used for inductive inference and the commonly used form − ∝ dx p(x)ln[p(x)/g(x)] is only a particular case. The role of the prior densityg(x) is clarified. It is possible to regard it as a geometric factor, describing the coordinate system used and it does not represent information of the same kind as obtained by measurements on the system in the form of expectation values.     

最大熵法在风廓线雷达谱分析中的应用研究

为了解现代谱分析技术在风廓线雷达中应用的可行性,通过采用实测的和模拟的风廓线雷达回波信号,对比研究了FFT法与最大熵法的谱分析效果。结果表明:(1)当回波信号比较强时,两者都可以得到较好的谱分析效果;但是当回波信号较弱时,最大熵法分析效果优于FFT法,最大熵法对地杂波具有较好的抑制能力。(2)最大熵谱比较光滑,表明最大熵法对随机白噪声也有一定的抑制作用。(3)最大熵法的递推阶数对谱分析结果有一定影响,最终预测误差准则确定的递推阶数一般偏小,采用15阶的递推阶数进行最大熵法分析取得了较好结果。由于风廓线雷达回波通常都较弱,因此研究结果可望用于改善信号处理效果。     

Extraction of spectral functions from Dyson-Schwinger studies via the maximum entropy method

It is shown how to apply the Maximum Entropy Method (MEM) to numerical Dyson-Schwinger studies for the extraction of spectral functions of correlators from their corresponding Euclidean propagators. Differences to the application in lattice QCD are emphasized and, as an example, the spectral functions of massless quarks in cold and dense matter are presented.     

Study of the q-Gaussian distribution with the scale index and calculating entropy by normalized inner scalogram

In this paper, we discuss a method based on wavelet analysis for the study of the q-index of the Gaussian distribution. We derive q-index from the scale index, $i_{\mathit{scale}}$, using the expression; $q\equiv 1+2i_{\mathit{scale}}$ where $i_{\mathit{scale}}$ is a wavelet based tool for measuring the degree of aperiodicity of a dynamical system in the range of $0\le i_{\mathit{scale}}\le 1$. We show that this expression gives consistent results with the numerical approach of q-Gaussian distribution which determines the degree of non-extensivity of a dynamical system in the range of $1<q<3$. We also suggest a new entropy calculation method based on the normalized inner scalogram for studying the chaotic characteristics of nonlinear dynamical systems.     

Imaging source with Gaussian proper time distribution

Making use of the maximum entropy method, we study the most probable source function in heavy ion collisions. An anisotropic Gaussian source is deduced by simply assuming that the particles are emitted within a finite proper-time. The general relations between the most probable source function and the minimal assumptions are discussed, which are instructive in constructing a self-consistent source function from observed Hanbury-Brown/Twiss(HBT) correlations.     

Imaging source with Gaussian proper time distribution

Making use of the maximum entropy method, we study the most probable source function in heavy ion collisions. An anisotropic Gaussian source is deduced by simply assuming that the particles are emitted within a finite proper-time. The general relations between the most probable source function and the minimal assumptions are discussed, which are instructive in constructing a self-consistent source function from observed Hanbury-Brown/Twiss（HBT） correlations.     

Probing the Conformational Stability of Two Different Copper Proteins: A Dynamic Fluorescence Study on Azurin and Ascorbate Oxidase

Tryptophan fluorescence is extremely useful to monitor structural conformational transitions in proteins. Denaturant-induced unfolding of azurin and ascorbate oxidase has been studied by dynamic fluorescence measurements in the frequency domain and the results have been interpreted in terms of continuous distribution of lifetimes. The data add new information on the unfolding mechanism that was previously analyzed by steady-state emission spectroscopy. In particular, the existence of multiple, parallel unfolding pathways may be envisaged and correlated, in both cases, to the two protein structures. The effect of metal depletion has been also characterized by fluorescence lifetime measurements. In the case of azurin, a monomeric protein, the data demonstrate that copper removal yields a totally different unfolding pathways with respect to the holo protein, indicating that metal ion plays a fundamental structural role in the wild type, native protein. In the case of ascorbate oxidase a dimer of 140 kDa, only minor effects have been detected by copper removal. However, the analysis of the fluorescence decay in presence of different amounts of guanidinium hydrochloride gives new important insights on the unfolding intermediates. In particular the data support the hypothesis of a partial exposure of an outer layer of dimer at intermediate denaturant concentration. This ability of dynamic fluorescence to pinpoint the presence of structural micro-heterogeneity in the unfolding pathways of proteins demonstrates the greater power of this technique compared to the most commonly used steady-state measurements.     

Improvement of the relative entropy based protein folding method

The “relative entropy” has been used as a minimization function to predict the tertiary structure of a protein backbone, and good results have been obtained. However, in our previous work, the ensemble average of the contact potential was estimated by an approximate calculation. In order to improve the theoretical integrity of the relative-entropy-based method, a new theoretical calculation method of the ensemble average of the contact potential was presented in this work, which is based on the thermodynamic perturbation theory. Tests of the improved algorithm were performed on twelve small proteins. The root mean square deviations of the predicted versus the native structures from Protein Data Bank range from 0.40 to 0.60 nm. Compared with the previous approximate values, the average prediction accuracy is improved by 0.04 nm. Contributed equally to this work Supported by the National Natural Science Foundation of China (Grant No. 30670497), the Beijing Natural Science Foundation (Grant No. 5072002), and the Specialized Research Foundation for the Doctoral Program of Higher Education (Grant No. 200800050003)     

Single-particle spectral density of the unitary Fermi gas: Novel approach based on the operator product expansion,sum rules and the maximum entropy method

Making use of the operator product expansion, we derive a general class of sum rules for the imaginary part of the single-particle self-energy of the unitary Fermi gas. The sum rules are analyzed numerically with the help of the maximum entropy method, which allows us to extract the single-particle spectral density as a function of both energy and momentum. These spectral densities contain basic information on the properties of the unitary Fermi gas, such as the dispersion relation and the superfluid pairing gap, for which we obtain reasonable agreement with the available results based on quantum Monte-Carlo simulations.     

滑动去趋势波动分析与近似熵在动力学结构突变检测中的性能比较

近似熵（ApEn）被认为是一种有效的动力学结构突变检测方法. 将一种新的动力学结构检测方法——滑动去趋势波动分析（MDFA）与ApEn的检测结果进行了比较,检验了新方法的性能. 结果表明,新方法的检测结果几乎不依赖于子序列的长度,而ApEn虽然能在一定程度上识别系统的动力学结构突变,但其检测结果依赖于子序列长度,且不能准确地检测出突变点的位置. 因此,相对于ApEn方法而言,MDFA方法更适合于动力学结构突变检测,其优越性是显而易见的. 关键词： 滑动去趋势波动分析 近似熵 动力学结构突变     

Experimental analysis of interface contact behavior using a novel image processing method

The spatial and temporal evolution of real contact area of contact interface with loads is a challenge. It is generally believed that there is a positive linear correlation between real contact area and normal load. However, with the development of measuring instruments and methods, some scholars have found that the growth rate of real contact area will slow down with the increase of normal load under certain conditions, such as large-scale interface contact with small roughness surface,which is called the nonlinear phenomenon of real contact area. At present, there is no unified conclusion on the explanation of this phenomenon. We set up an experimental apparatus based on the total reflection principle to verify this phenomenon and analyze its mechanism. An image processing method is proposed, which can be used to quantitative analysis micro contact behaviors on macro contact phenomenon. The weighted superposition method is used to identify micro contact spots, to calculate the real contact area, and the color superimposed image is used to identify micro contact behaviors.Based on this method, the spatiotemporal evolution mechanism of real contact area nonlinear phenomena is quantitatively analyzed. Furthermore, the influence of nonlinear phenomenon of real contact area on the whole loading and unloading process is analyzed experimentally. It is found that the effects of fluid between contact interface, normal load amplitude and initial contact state on contact behavior cannot be ignored in large-scale interface contact with small roughness surface.     

基于符号分析的极大联合熵延迟时间求取方法

本文通过符号分析法求取联合熵的极大值点, 进而得到相空间重构的最佳延迟时间, 通过对几个典型的混沌系统进行数值仿真试验, 结果表明, 该方法简化了计算, 提高了效率, 能够准确快速地获得最佳延迟时间, 从而有效地重构原系统的相空间, 为混沌信号识别提供一种快速有效的途径. 关键词： 相空间重构 延迟时间 联合熵 符号分析     

应用振幅矢量法讨论夫琅和费单缝衍射光强分布

本文提供了夫琅和费单缝衍射（简称衍射，下同）光强计算公式，与一般文献中的理论公式相比，不但完全等效，而且计算简便精确，对衍射光强分布的实际应用及实验测量￣［３］具有一事实上的参考价值。