Monte Carlo simulation of full energy spectrum of electrons emitted from silicon in Auger electron spectroscopy

A Monte Carlo simulation including surface excitation, Auger electron‐ and secondary electron production has been performed to calculate the energy spectrum of electrons emitted from silicon in Auger electron spectroscopy (AES), covering the full energy range from the elastic peak down to the true‐secondary‐electron peak. The work aims to provide a more comprehensive understanding of the experimental AES spectrum by integrating the up‐to‐date knowledge of electron scattering and electronic excitation near the solid surface region. The Monte Carlo simulation model of beam–sample interaction includes the atomic ionization and relaxation for Auger electron production with Casnati's ionization cross section, surface plasmon excitation and bulk plasmon excitation as well as other bulk electronic excitation for inelastic scattering of electrons (including primary electrons, Auger electrons and secondary electrons) through a dielectric functional approach, cascade secondary electron production in electron inelastic scattering events, and electron elastic scattering with use of Mott's cross section. The simulated energy spectrum for Si sample describes very well the experimental AES EN(E) spectrum measured with a cylindrical mirror analyzer for primary energies ranging from 500 eV to 3000 eV. Surface excitation is found to affect strongly the loss peak shape and the intensities of the elastic peak and Auger peak, and weakly the low energy backscattering background, but it has less effect to high energy backscattering background and the Auger electron peak shape. Copyright © 2014 John Wiley & Sons, Ltd.     

MOLSIM: A modular molecular simulation software

The modular software MOLSIM for all‐atom molecular and coarse‐grained simulations is presented with focus on the underlying concepts used. The software possesses four unique features: (1) it is an integrated software for molecular dynamic, Monte Carlo, and Brownian dynamics simulations; (2) simulated objects are constructed in a hierarchical fashion representing atoms, rigid molecules and colloids, flexible chains, hierarchical polymers, and cross‐linked networks; (3) long‐range interactions involving charges, dipoles and/or anisotropic dipole polarizabilities are handled either with the standard Ewald sum, the smooth particle mesh Ewald sum, or the reaction‐field technique; (4) statistical uncertainties are provided for all calculated observables. In addition, MOLSIM supports various statistical ensembles, and several types of simulation cells and boundary conditions are available. Intermolecular interactions comprise tabulated pairwise potentials for speed and uniformity and many‐body interactions involve anisotropic polarizabilities. Intramolecular interactions include bond, angle, and crosslink potentials. A very large set of analyses of static and dynamic properties is provided. The capability of MOLSIM can be extended by user‐providing routines controlling, for example, start conditions, intermolecular potentials, and analyses. An extensive set of case studies in the field of soft matter is presented covering colloids, polymers, and crosslinked networks. © 2015 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.     

甲烷部分氧化过程中强制振荡的动力学Monte Carlo模拟

为了有效控制动力学振荡行为以提高反应的转化率, 利用Monte Carlo 方法研究了甲烷催化部分氧化过程中的强制振荡行为, 探讨了原料气周期性变化对振荡动力学和转化率的影响. 研究表明原料气周期性变化不仅可以有效调控振荡的动力学行为, 产生如短周期振荡和双峰振荡等特殊动力学过程, 而且还可以提高反应的转化率. 当强制过程的周期从T/3 增大到2T(T为自发振荡过程的平均周期), 振荡过程从短周期振荡变化为双峰振荡. 对反应过程中CO的转化率进行了计算, 结果表明原料气周期性变化可以有效提高反应的转化率.振荡动力学的改变和转化率的提高主要是因为强制振荡过程使得催化剂表面发生了从氧化态向还原态的转变.     

随机结构正交展开分析的Ritz动力聚缩法

针对随机结果正交展开理论计算上的弱点 ,本文在分析扩阶矩阵特性的基础上 ,于 Ritz模态向量子空间中对扩阶方程实现动力聚缩 ,大大提高了正交展开理论对实际工程问题的分析能力。分析实例表明 :即使结构参数具有很大变异性 (如δ =0 .4 )时 ,该算法依然能理想地与 Monte Carlo法模拟结果相吻合 ,计算时间则远远小于 Monte Carlo模拟法。同时 ,分析例证再一次强化了在结构动力分析中考虑结构参数随机性的必要性     

Multiple Internal Resonance in Suspended Cables under Random In-Plane Loading

The random excitation of a suspended cable with simultaneous internal resonances is considered. The internal resonances can take place among the first in-plane and the first two out-of-plane modes. The external loading is represented by a wide-band random process. The response statistics are estimated using the Fokker-Planck-Kolmogorov (FPK) equation, together with Gaussian and non-Gaussian closures. Monte Carlo simulation is also used for numerical verification. The unimodal in-plane motion exists in regions away from the internal resonance condition. The mixed mode interaction is manifested within a limited range of internal detuning parameters, depending on the excitation power spectrum density and damping ratios. The Gaussian closure scheme failed to predict bounded solutions of mixed mode interaction. The non-Gaussian closure results are in good agreement with the Monte Carlo simulation. The on-off intermittency of the autoparametrically excited modes is observed in the Monte Carlo simulation over a small range of excitation levels. The influence of the cable parameters, such as damping ratios, sag-to-span ratio, internal detuning parameters, and excitation level on the autoparametric interaction, is studied. It is found that the internal detuning and excitation level are the two main parameters which affect the autoparametric interaction among the three modes. Due to the system's nonlinearity, the response of the three modes is strongly non-Gaussian and the coupled modes experience irregular modulation.     

Monte Carlo Simulations of Observation Time-Dependent Self-Diffusion in Porous Media Models

Observation time-dependent self-diffusion coefficients can be used to obtain microstructural information of porous media. This paper presents two different kinds of Monte Carlo simulations of the self diffusion process of fluids like water in porous systems, a lattice-free method and a lattice-based method. The results for simple porous media model geometries agree well with each other and with published analytical as well as semi-analytical equations. The use of these equations, which are important for the interpretation of Pulsed Field Gradient-Nuclear Magnetic Resonance (PFG-NMR) time-dependent diffusion data with respect to properties of porous media, is discussed.     

Non-linear stochastic response of a shallow cable

The paper considers the stochastic response of geometrical non-linear shallow cables. Large rain-wind induced cable oscillations with non-linear interactions have been observed in many large cable stayed bridges during the last decades. The response of the cable is investigated for a reduced two-degrees-of-freedom system with one modal coordinate for the in-plane displacement and one for the out-of-plane displacement. At first harmonic varying chord elongation at excitation frequencies close to the corresponding eigenfrequencies of the cable is considered in order to identify stable modes of vibration. Depending on the initial conditions the system may enter one of two states of vibration in the static equilibrium plane with the out-of-plane displacement equal to zero, or a whirling state with the out-of-plane displacement different from zero. Possible solutions are found both analytically and numerically. Next, the chord elongation is modelled as a narrow-banded Gaussian stochastic process, and it is shown that all the indicated harmonic solutions now become instable with probability one. Instead, the cable jumps randomly back and forth between the two in-plane and the whirling mode of vibration. A theory for determining the probability of occupying either of these modes at a certain time is derived based on a homogeneous, continuous time three states Markov chain model. It is shown that the transitional probability rates can be determined by first-passage crossing rates of the envelope process of the chord wise component of the support point motion relative to a safe domain determined from the harmonic analysis of the problem.     

岩体质量分级的风险分析方法

提出了基于RMR岩体质量分级系统的岩体质量研究风险分析方法。该方法分析步骤如下 :(1)通过岩芯样品的现场观测和实验室试验获得分类所需的变量 ;(2 )统计分析拟合得出各变量的分布函数及参数 ;(3)运用Monte Carlo模拟方法获得 2万个RMR值 ,并将结果绘成岩体质量描述图 ;(4)利用以上结果作出岩体质量风险分析评价。该方法用于润扬长江公路大桥岩体质量评价研究获得良好效果     

Possibility of acceleration of the threshold processes for multi-component gas in the front of a shock wave

Studies of translational nonequilibrium in the front of a shock wave propagating in a three-component gas were performed by the Monte Carlo simulation method. Simulations were performed for mixtures of components with molecular mass ratios , and shock Mach number . The distribution of relative velocities for pairs of molecules of heavy low-concentration additives 2 and 3 substantially exceeded, in the front, its equilibrium values behind the wave at high values of . The maximum value of this superequilibrium was about for the numerical density ratio: 1000:1:1 and . Calculations showed that high values of the effect of superequilibrium take place up to a ratio of densities 200:1:1. Simulations performed for and a mixture of He, molecular oxygen and Xe with the numerical density ratio 200:1:1 showed also the high value of the superequilibrium effect at corresponding to dissociation threshold of oxygen. Thus, dissociation of oxygen by collisions with Xe in the front of a wave may have a considerably higher rate than total dissociation behind the wave. Received 4 August 1995 / Accepted 25 April 1996     

自紧身管疲劳寿命的可靠性分析

基于概率断裂力学理论和Monte Carlo模拟方法，给出了自紧身管疲劳寿命的可靠性分析方法．自紧残余应力采用了符合身管材料具有强化和包辛格效应性能推导的公式计算，身管工作的应力强度因子通过权函数方法得到．实例分析结果表明，对数正态分布为身管疲劳寿命的最佳分布，同时给出了各种置信度和可靠度下的身管疲劳寿命．另外，还分析了初始裂纹尺寸和材料的断裂韧性对身管疲劳寿命的影响．该研究对保证身管的安全，避免灾难性事故的发生具有重要意义．