Diffusion properties of Cu(0 0 1)-c(2 × 2)-Pd surface alloys

Structural and diffusion properties of a Cu(0 0 1)-c(2 × 2)-Pd surface and sub-surface ordered alloys are studied by using interaction potentials obtained from the embedded-atom method. The calculated diffusion energies are in agreement with observed kinetics of the surface alloy formation and confirm stability of the underlayer alloy. Activation energy of planar diffusion of palladium at the initial stage of the alloy formation as well as the activation energy of the overlayer-underlayer diffusion of the Pd atoms are in good agreement with those obtained by the scanning tunneling microscopy and low energy electron diffraction measurements, respectively.     

Methods for calculating the desorption rate of an isolated molecule from a surface: Water on MgO(0 0 1)

We present two types of Molecular Dynamics (MD) simulation for calculating the desorption rate of molecules from a surface. In the first, the molecules move freely between two surfaces, and the desorption rate is obtained either by counting the number of desorption events in a given time, or by looking at the average density of the molecules as a function of distance from the surface and then applying transition state theory (TST). In the second, the potential of mean force (PMF) for a molecule is determined as a function of distance from the surface and the desorption rate is obtained by means of TST. The methods are applied to water on the MgO(0 0 1) surface at low coverage. Classical potentials are used so that long simulations can be performed, to minimise statistical errors. The two sets of MD simulations agree well at high temperatures. The PMF method reproduces the 0 K adsorption energy of the molecule to within 5 meV, and finds that the well depth of the PMF is not linear with temperature. This implies the prefactor frequency f in the Polanyi-Wigner equation is a function of temperature, increasing at lower temperatures due to the reduction of the available configuration space associated with an adsorbed molecule compared with a free molecule.     

Uncertainty evaluation of the spectral UV irradiance evaluated by using the UVSPEC radiative transfer model

The radiative transfer models allow calculating the spectral UV irradiance from some set of measured input quantities linked with the surface reflectivity, the solar zenith angle, the ozone column and the characteristics of clouds and aerosols. The spectral irradiance yielded by a model is influenced by errors in the measurement of the input quantities. In this paper, the influences of these errors are characterized and compared with other systematic effects through an uncertainty analysis. We evaluated the uncertainty of the spectral UV irradiance rendered by the UVSPEC model, under cloudless sky conditions. In order to express the uncertainty of the output quantities (the global, direct and diffuse irradiances) in terms of the standard uncertainties of the input quantities, we used a Monte Carlo-based uncertainty propagation technique. We found that the uncertainty of the irradiance in the UV-B part of the spectrum was strongly influenced by the uncertainty attributed to the ozone column datum. Moreover, the uncertainities associated with the aerosol parameters accounted for most of the UV-A global irradiance uncertainty; the latter increased from about 4% under low aerosol conditions, up to about 14% in case of polluted air. We conclude that the UV irradiance evaluation through radiative transfer models requires paying special attention to the assessment of the aerosols properties.     

Auger electron emission from metals induced by low energy ion bombardment: Effect of the band structure and Fermi edge singularity

Calculations of the kinetic energy distributions of electrons ejected from plane metal surfaces by Auger neutralization of slow monoatomic ions are reported. A many body theory is used that includes both the band structure of the target material and the Fermi singular response of metal electrons (to the sudden neutralization of the projectile). Application is made to experiments of electron emission from polycrystalline Al by Ar⁺-ions, at varying incident energies and angles. Adjustment of the broadening parameters of the distribution of shake-up electrons leads to excellent agreement between the theory and the measurements.     

波前编码系统成像特性的空间域分析

波前编码技术在大幅度地增加光学系统景深的同时,可以抑制各种离焦类型的像差。目前波前编码系统的成像特性分析大多是基于空间频率域的分析,在应用稳定相法导出三次型相位板波前编码系统的点扩展函数近似解析式的基础之上,描述了点扩展函数的边界、带宽与振荡等特性,分析了波前编码系统对离焦、像散、彗差等常见像差的敏感性,从空间域进一步分析了波前编码系统的成像特性。     

On the integrated behaviour of non-stationary volatility in stock markets

This paper analyses the behaviour of volatility for several international stock market indexes, namely the SP 500 (USA), the Nikkei (Japan), the PSI 20 (Portugal), the CAC 40 (France), the DAX 30 (Germany), the FTSE 100 (UK), the IBEX 35 (Spain) and the MIB 30 (Italy), in the context of non-stationarity. Our empirical results point to the evidence of the existence of integrated behaviour among several of those stock market indexes of different dimensions. It seems, therefore, that the behaviour of these markets tends to some uniformity, which can be interpreted as the existence of a similar behaviour facing to shocks that may affect the worldwide economy. Whether this is a cause or a consequence of market globalization is an issue that may be stressed in future work.     

One-dimensional non-relativistic and relativistic Brownian motions: a microscopic collision model

We study a simple microscopic model for the one-dimensional stochastic motion of a (non-)relativistic Brownian particle, embedded into a heat bath consisting of (non-)relativistic particles. The stationary momentum distributions are identified self-consistently (for both Brownian and heat bath particles) by means of two coupled integral criteria. The latter follow directly from the kinematic conservation laws for the microscopic collision processes, provided one additionally assumes probabilistic independence of the initial momenta. It is shown that, in the non-relativistic case, the integral criteria do correctly identify the Maxwellian momentum distributions as stationary (invariant) solutions. Subsequently, we apply the same criteria to the relativistic case. Surprisingly, we find here that the stationary momentum distributions differ slightly from the standard Jüttner distribution by an additional prefactor proportional to the inverse relativistic kinetic energy.     

A physical organic mechanistic approach to understanding the complex reaction network of hemostasis (blood clotting)

This review focuses on how the mechanistic approach of physical organic chemistry can be used to elucidate the mechanisms behind complex biochemical networks. The dynamics of biochemical reaction networks is difficult to describe by considering their individual reactions, just as the dynamics of organic reactions is difficult to describe by considering individual electrons and atomic nuclei. Physical organic chemists have developed a useful set of tools to predict the outcome of organic reactions by separating the interacting molecules into modules (functional groups), and defining general rules for how these modules interact (mechanisms). This review shows how these tools of physical organic chemistry may be used to describe reaction networks. In addition, it describes the application of these tools to develop a mechanistic understanding of the dynamics of the complex network of hemostasis, which regulates blood clotting. Copyright © 2007 John Wiley & Sons, Ltd.     

A modified NaSch model with density-dependent randomization for traffic flow

Based on the Nagel-Schreckenberg (NaSch) model of traffic flow, a modified cellular automaton (CA) traffic model with the density-dependent randomization (abbreviated as the DDR model) is proposed to simulate traffic flow. The fundamental diagram obtained by simulation shows the ability of this modified NaSch model to capture the essential features of traffic flow, e.g., synchronized flow, metastable state, hysteresis and phase separation at higher densities. Comparisons are made between this DDR model and the NaSch model, also between this DDR model and the VDR model. And the underlying mechanism is analyzed. All these results indicate that the presented model is reasonable and more realistic.