Distribution functions for random walk processes on networks: An analytic method

A novel analytic method for deriving and analyzing probability distribution functions of variables arising in random walk problems is presented. Applications of the method to quasi-one-dimensional systems show that the generating functions of interest possess simple poles, and no branch cuts outside the unit complex disk. This fact makes it possible to derive closed formulas for the full probability distribution functions and to analyze their properties. We find that transverse structures attached to a one-dimensional backbone can be responsible for the appearance of power laws in observables such as the distribution of first arrival times or the total current moving through a (model) photoexcited dirty semiconductor (our results compare well with experiment). We conclude that in some cases a geometrical effect, e.g., that of a transverse structure, may be indistinguishable from a dynamical effect (long waiting time); we also find universal shapes of distribution functions (humped structures) which are not characterized by power laws. The role of bias in determining properties of quasi-one-dimensional structures is examined. A master equation for generating functions is derived and applied to the computation of currents. Our method is also applied to a fractal structure, yielding nontrivial power laws. In all finite networks considered, all probability distributions decay exponentially for asymptotically long times.For a relatively recent review with some historical background see Ref. 2.     

Adequate determination of micro and macro properties of optical nano-crystals

The main problem in theoretical analysis of structures with strong confinement is the fact that standard mathematical tools: differential equations and Fourier’s transformations are no longer applicable. In this paper we have demonstrated that the method of Green’s functions can be successfully used on low-dimension crystal samples, as a consequence of quantum size effects. We can illustrate a modified model through the prime cubic structure molecular crystal: bulk and ultrathin film. Our analysis starts with standard exciton Hamiltonian with definition of commutative Green's function and equation of motion. We have presented a detailed procedure of calculations of Green's functions, and further dispersion law, distribution of states and relative permittivity for bulk samples. After this, we have followed the same procedures for obtaining the properties of excitons in ultra-thin films. The results have been presented graphically. Besides the modified method of Green’s functions we have shown that the exciton energy spectrum is discrete in film structures (with a number of energy levels equal to the number of atomic planes of the film). Compared to the bulk structures, with a continual absorption zone, in film structures exist resonant absorption peaks. With increased film thickness differences between bulk and film vanish.     

Application of the maximum information entropy principle to selforganizing systems

Self-organizing systems are systems which can acquire macroscopic spatial, temporal, or spatio-temporal structures by means of internal processes. Hitherto the distribution functions of the order parameters governing the macroscopic structures could be calculated by microscopic theories only. In the present paper we derive them from macroscopic quantities, where we demonstrate the procedure explicitly by means of the single and multimode laser close to the lasing threshold.     

Electronic structure of semiconducting nanotubes adsorbed on metal surfaces

A total-energy electronic-structure calculation is performed to explore energetics and electronic structures of nanotubes adsorbed on metal surfaces. We find that the charge transfer from metal surfaces to the nanotubes takes place depending on both the electronic structures of the adsorbed nanotubes and the work functions of the metal surfaces. In addition, we also find a substantial hybridization between the electron states of metal atoms and those of the nanotubes, which results in the metal-induced inhomogeneous charge distribution in the nanotubes.     

Wigner distribution function display of complex 1D signals

Three optical methods are proposed for the production of the Wigner distribution function (WDF). This function offers an alternative way of representing signals. The WDF depends simultaneously on time (or space) and on frequency. For the production of the WDF we distinguish between real signals, holograms of complex signals and truly complex signals. An important special class of signals are pure-phase functions. The WDF of such phase functions is very useful for testing optical phase structures. Our setups can also be employed for the production of the ambiguity function.     

聚氨酯结构与径向分布的分子动力学模拟

采用分子动力学方法计算得到DHI-乙烯醇聚合体系统的结构和径向分布函数。讨论了系统结构和径向分布函数与温度和压力之间的关系。结果表明粘合系统的空间分布一般地随着温度和压力的增加而收窄,对增加聚氨酯系统的粘合性具有积极的意义。     

聚氨酯结构与径向分布的分子动力学模拟

采用分子动力学方法计算得到DHI-乙烯醇聚合体系统的结构和径向分布函数.讨论了系统结构和径向分布函数与温度和压力之间的关系.结果表明粘合系统的空间分布一般地随着温度和压力的增加而收窄,对增加聚氨酯系统的粘合性具有积极的意义.     

Comparison of the dynamics of grid structures under thermal and radiation actions on amorphous Co-Ni-P alloys

The dynamics of the grid structures of Co-Ni-P alloys is investigated via transmission electron microscopy under thermal action and irradiation by γ quanta. Statistical processing of the electron-microscopic images of grid structures makes it possible to construct the empirical functions of size distribution of grid cells in the presence of different types of actions. Analysis of empirical distribution functions and their moments has been performed to study the statistics of distribution functions corresponding to different stages of structural relaxation during thermal and radiation actions and to classify structural relaxation processes. The presence of correlative interaction between structure components has been found in the initial state of an amorphous alloy; the type of correlation has been determined. The correlation behavior is analyzed under irradiation by γ quanta and thermal action. It has been revealed that grid cells exhibit different correlative interactions determined by the type of action.     

On the transferability of folding and threading potentials and sequence-independent filters for protein folding simulations

Significant progress has recently been made in de novo protein structure prediction. The Rosetta method by Baker and colleagues, which is based on the idea of assembling putative models from a library of k-mer fragments derived from known three-dimensional protein structures, proved to be particularly successful. Critical components of the Rosetta approach are various sequence-dependent as well as sequence-independent measures that are used to rank alternative models and to enhance sampling of native-like conformations. In the present work we revisit several sequence-independent filters that have been used to enhance the discrimination of native and native-like structures from misfolded structures, such as the overall compactness of the structure and its contact order. We also propose a novel sequence-independent filter, based on the shape of the mean inter-residue radial distribution function. Using the Rosetta, Park–Levitt and CASP4 sets of decoys it is shown that sequence-independent filters are in fact more successful in distinguishing native structures in Rosetta and CASP4 tests than commonly used knowledge-based pairwise potentials. The latter are typically designed to distinguish native structures in a population of well-folded alternatives, and they fail to discriminate between native-like and non-physically packed misfolded structures from Rosetta simulations. Moreover, a rigorous attempt to optimize pairwise potentials for recognition of homologous structures in threading by using a linear programming approach leads to further deterioration of performance in terms of recognition of native structures from the Rosetta set. These findings shed light onto the success of tailored scoring functions used in the Rosetta protocol and provide support for explicit inclusion of both sequence dependent and sequence independent measures in the design of scoring functions. A Web server that enables ranking of decoy structures according to sequence independent filters considered here is available at http://sift.chmcc.org.     

超声非线性效应表征的动态小波指纹分析方法

针对结构早期损伤超声非线性检测中损伤表征问题,发展了一种基于动态小波指纹的超声信号分析方法,从超声信号的动态小波指纹分布中提取出一种可用于结构早期损伤表征的超声非线性特征参数。研究了小波基函数及分析尺度对超声非线性效应提取效果的影响,优选出对结构早期损伤敏感的小波基函数以及尺度范围。将提出的动态小波指纹分析方法应用于二次谐波及混频非线性超声检测信号分析,结果表明,动态小波指纹分析方法可有效提取出检测信号中的二次谐波及混频分量,基于小波指纹分布的非线性特征参数可用于板结构中微裂纹的定量表征.本文研究工作为结构早期损伤超声非线性检测中的弱非线性效应提取作了有益探索。      

Dynamical scaling and kinetic roughening of single valued fronts propagating in fractal media

We consider the dynamical scaling and kinetic roughening of single-valued interfaces propagating in 2D fractal media. Assuming that the nearest-neighbor height difference distribution function of the fronts obeys Lévy statistics with a well-defined algebraic decay exponent, we consider the generalized scaling forms and derive analytic expressions for the local scaling exponents. We show that the kinetic roughening of the interfaces displays intrinsic anomalous scaling and multiscaling in the relevant correlation functions. We test the predictions of the scaling theory with a variety of well-known models which produce fractal growth structures. Results are in excellent agreement with theory. For some models, we find interesting crossover behavior related to large-scale structural instabilities of the growing aggregates. Received 22 May 2002 Published online 19 November 2002     

Molecular Dynamics Investigation of Differences in Melting Behaviors of Cu57 and Cu58 Clusters

应用基于嵌入原子方法的分子动力学计算研究了Cu57和Cu58团簇在升温过程中变为熔体的结构演化过程．两个团簇在熔化时表现出不同的结构变化行为,进而影响到它们能量变化的差异．在升温时,团簇不同区域的原子局域结构变化由原子密度分布函数确定．模拟表明,即使对于这两个仅相差一个原子的小尺寸团簇,结构变化也敏感于团簇的尺寸．     

Statistical approach to multiple-q modulated structures: average Patterson analysis

Using a statistical approach, the average unit cells have been constructed for modulated structures with different types of modulation, from simple sinusoidal to square-wave functions. The obtained unit cells fully describe diffraction intensities of the main reflections and their satellites. A universal distribution, valid for different lengths of the modulation vector, has been found. Average Patterson functions have been constructed and used to distinguish between different types of modulation.     

Comparison of the structure of amorphous Ge and GaAs

The radial distribution functions of amorphous Ge and GaAs have been determined by X-ray diffraction with sufficient accuracy to reliably establish, for the first time, differences in the two structures. The staggered configuration is found to be favored in both structures, but much more so in amorphous GaAs than in amorphous Ge. This result is interpreted, using structural models, as also implying a difference in ring statistics, with a negligible fraction of 5-membered rings in amorphous GaAs.     

Limiting Distributions for a Polynuclear Growth Model with External Sources

The purpose of this paper is to investigate the limiting distribution functions for a polynuclear growth model with two external sources which was considered by Prähofer and Spohn. Depending on the strength of the sources, the limiting distribution functions are either the Tracy–Widom functions of random matrix theory or a new explicit function which has the special property that its mean is zero. Moreover, we obtain transition functions between pairs of the above distribution functions in suitably scaled limits. There are also similar results for a discrete totally asymmetric exclusion process.     

Distribution of dipole fields in disordered crystalline and amorphous ferromagnetic alloys

By means of computer simulation we have calculated the distribution functions of dipole fields in disordered crystalline and amorphous ferromagnetic alloys A_1-xB_x. It is shown that for all cubic lattice sites in simple cubic, body-centred cubic and face-centred cubic materials as well as for amorphous materials the envelopes of the distribution functions may be obtained in a satisfactory approximation by considering only the nearest contributing atoms. Whereas in crystalline materials we have a complicated structure of the distribution functions for arbitrary values ofx, we obtain simple Gaussian distributions for the case of amorphous materials, using Heimendahl's model of the amorphous structure. The influence of isotropic and anisotropic short-range order is discussed in detail.     

Water sorption characteristics of carbon nanostructures calculated on the basis of the Ornstein–Zernike equation

Molecular systems in contact with the bounding surfaces are examined. New apparatus describing adequately quasi–two-dimensional structures whose cross sectional dimensions are comparable with the correlation length is suggested. It is based on the modified method of the Wigner distribution functions and the system of Ornstein–Zernike equations generalized for one- and two-particle distribution functions. Modeling of the physical gas sorption process in carbon nanofibers and nanotubes allows local microstructure, sorption characteristics, effective sizes, and optimal technological filling parameters to be calculated.     

Fluctuation dynamics and 1/f spectra characterizing the acoustic cavitation of liquids

The dynamics of acoustic cavitation in water and glycerin is studied experimentally. The power spectra and distribution functions of fluctuations are determined. In transient regimes, bubble structures in the form of fractal clusters are formed near the ultrasonic radiator. The power spectra have the form 1/f, and the distribution functions of local fluctuations differ from the Gaussian ones and exhibit the scale invariance property.     

Study of the topology of metal-containing granular films by light scattering and atomic force microscopy

The correlation properties of films consisting of granular structures with granules smaller than 6 nm prepared by the laser electrodispersion method are investigated. The correlation functions of the nanoparticle distribution on a transparent substrate are calculated from the angular structure of scattered radiation using the single-scattering approximation, as well as from the data of atomic force microscopy for copper, nickel, and palladium structures with different packing density. The size of coarse particles in nanostructures is estimated.