溃坝问题的间断有限元方法

本文研究90年代初提出的Runge-Kutta间断Galerkin有限元方法，给出该方法的精度分析，通过经典算例验证该方法处理间断问题、捕捉锐利波形的能力，并将其推广到求解浅水问题．针对坝底无摩擦，无坡度的理想情形进行讨论，给出方溃坝和圆溃坝问题的数值模拟结果．     

Physical Analysis of a Possibility to Reach the 1.30-μm Emission from the GaAs-Based VCSELs with the InGaAs/GaAs Quantum-Well Active Regions and the Intentionally Detuned Optical Cavities

Physical aspects of an operation of the GaAs-based InGaAs/GaAs quantum-well (QW) VCSELs with the intentionally detuned optical cavities have been considered in the present paper using the comprehensive three-dimensional self-consistent optical–electrical–thermal-gain simulation. In GaAs-based structures, very good DBR resonator mirrors and a very efficient methods to confine radially both the current spreading and the electromagnetic field with the aid of oxide apertures may be applied. It has been found using the above simulation that even currently available immature technology enables manufacturing the above devices emitting radiation of wavelengths over 1.20 μm. In particular, while the room-temperature 1.30-μm lasing emission is still beyond possibilities of the InGaAs/GaAs QW VCSELs, these structures may offer analogous 1.25-μm emission, especially for the high-power and/or high-temperature operation.     

Higher-order implicit strong numerical schemes for stochastic differential equations

Higher-order implicit numerical methods which are suitable for stiff stochastic differential equations are proposed. These are based on a stochastic Taylor expansion and converge strongly to the corresponding solution of the stochastic differential equation as the time step size converges to zero. The regions of absolute stability of these implicit and related explicit methods are also examined.     

The Spin-Echo System Reconsidered

Simple models have played an important role in the discussion of foundational issues in statistical mechanics. Among them the spin-echo system is of particular interest since it can be realized experimentally. This has led to inferences being drawn about approaches to the foundations of statistical mechanics, particularly with respect to the use of coarse-graining. We examine these claims with the help of computer simulations.     

A Monte Carlo simulation of the heterogeneous adsorption of hydrogen ions on metal oxides: Effect of inert electrolyte

Charging of the surface of an oxide caused by the adsorption of hydrogen ions and ions of inert 1:1 electrolyte was investigated by using grand canonical Monte Carlo simulation technique. In particular, adsorption isotherms of protons as well as of ions of the electrolyte together with the resulting charge density of the surface were obtained for different system parameters. Also, the effect of the surface energetic heterogeneity and the concentration of the background electrolyte on the isotherms and the charge density curves was examined. Furthermore, lateral interactions in the mixed adsorbed phase were taken into account in the modeling of the system behavior. The obtained results, in general, suggest that the three factors mentioned above may have substantial influence on the charging mechanism at the liquid/oxide interface.     

Unique edge structure and stability of fabricated dimer islands on Si(001)

The edge structure and stability of monolayer-high islands fabricated on Si(001) surfaces by scanning tunneling microscopy have been analyzed theoretically. In contrast to the edges of similar islands grown by depositing Si, the properties of edges of fabricated islands are determined by the length of the trench of dimers that are removed to create the island. We demonstrate the possibility of controlling the edge structure, and thus the stability, through a selective process of atom removal.     

Combined X-ray-electron imaging techniques: Limitations on lateral resolution

Capabilities of the imaging techniques, in which X-rays are converted to electrons and then the emitted electrons are registered by means of an electron microscope, are analyzed, the focus being on the factors limiting lateral resolution at the stage of electron emission. Bearing in mind the tendency to use harder synchrotron X-rays for some combined X-ray-electron microscopy methods, calculations were made for two significantly different X-ray energies: E = 1.828 keV (K-edge of Si) and E = 11.923 keV (L₃-edge of Au). By using Monte Carlo simulations of the electron trajectories beneath the surface of the sample we show that the radius of the spot from which photoelectrons are emitted could be as small as 1 nm. However, when proper account is taken of an entire electron cascade associated with the re-building of electron shells after photoelectron emission, spots more than one order of magnitude larger result, limiting the best lateral resolution to 20–30 nm.     

Molecular scale structure formation by folding

A conception of a structure formation suitable for nano-technology is proposed, which is programmable and suitable for mass production-like lithography. This conception utilizes the controlled folding of chains like the scan-lines of television. Its possibility and property were studied theoretically using the modeled chains consist of beads. By adopting the interaction among the beads which can distinguish the kind of the partner by its polarity and is chiral to break the chiral symmetry of the folded state, the special chains which have the unique ground states could be designed. In these ground states, the chains are folded like the scan-lines of television. The thermodynamic properties of the suggested chains were studied by the Monte Carlo simulations and the suggested chains showed the phase-transition-like behavior which is distinct compared to both the random chains and the chain that has only the non-specific attraction. The size dependence and the effects of adding the non-specific attraction and modifying the border of the folded conformation were also studied.     

颗粒速度在颗粒流稀疏流-密集流转变中的作用

用实验和计算模拟的方法研究了颗粒流中的颗粒速度与颗粒流特性的关系.实验研究发现当入口流量固定时，在出口上方高速运动的颗粒会使颗粒流由稀疏流向密集流转变的临界出口尺寸变小.当颗粒流转变为密集流后，颗粒速度的作用被出口上方的颗粒堆积区所消耗，最终变得与颗粒速度无关.二维分子动力学模拟计算得到了与实验相同的结论.通过二维分子动力学模拟计算，还给出了不同颗粒速度下体系的密度和速率在空间的分布图.这些分布图显示随着颗粒到达出口上方的瞬间速度的不同，颗粒堆积区的密度和高度均会改变，并最终导致颗粒流流动状态的改变. 关键词： 颗粒流 颗粒气体 分子动力学模拟