An extension of the Quasicontinuum Treatment of Multiscale Solid Systems to Nonzero Temperature

Covering the solid lattice with a finite-element mesh produces a coarse-grained system of mesh nodes as pseudoatoms interacting through an effective potential energy that depends implicitly on the thermodynamic state. Use of the pseudoatomic Hamiltonian in a Monte Carlo simulation of the two-dimensional Lennard-Jones crystal yields equilibrium thermomechanical properties (e.g., isotropic stress) in excellent agreement with ``exact'' fully atomistic results.

A probabilistic model for fatigue crack propagation analysis

A simple probabilistic model for predicting crack growth behavior under random loading is presented. In the model, the parameters c and m in the Paris-Erdogan Equation are taken as random variables, and their stochastic characteristic values are obtained through fatigue crack propagation tests on an offshore structural steel under constant amplitude loading. Furthermore, by using the Monte Carlo simulation technique, the fatigue crack propagation life to reach a given crack length is predicted. The tests are conducted to verify the applicability of the theoretical prediction of the fatigue crack propagation.

Thickness And Component Distributions Of Yttrium-Titanium Alloy Films In Electron-Beam Physical Vapor Deposition

Thickness and component distributions of large-area thin films are an issue of international concern in the field of material processing. The present work employs experiments and direct simulation Monte Carlo (DSMC) method to investigate three-dimensional low-density, non-equilibrium jets of yttrium and titanium vapor atoms in an electron-beams physical vapor deposition (EBPVD) system furnished with two or three electron-beams, and obtains their deposition thickness and component distributions onto 4-inch and 6-inch mono-crystal silicon wafers. The DSMC results are found in excellent agreement with our measurements, such as evaporation rates of yttrium and titanium measured in-situ by quartz crystal resonators, deposited film thickness distribution measured by Rutherford backscattering spectrometer (RBS) and surface profilometer and deposited film molar ratio distribution measured by RBS and inductively coupled plasma atomic emission spectrometer (ICP-AES). This can be taken as an indication that a combination of DSMC method with elaborate measurements may be satisfactory for predicting and designing accurately the transport process of EBPVD at the atomic level.

Income risk of EU coal-fired power plants after Kyoto

Coal-fired power plants may enjoy a significant advantage relative to gas plants in terms of cheaper fuel cost. Still, this advantage may erode or even turn into disadvantage depending on CO2 emission allowance price. This price will presumably rise in both the Kyoto Protocol commitment period (2008-2012) and the first post-Kyoto years. Thus, in a carbon-constrained environment, coal plants face financial risks arising in their profit margins, which in turn hinge on their so-called "clean dark spread". These risks are further reinforced when the price of the output electricity is determined by natural gas-fired plants' marginal costs, which differ from coal plants' costs. We aim to assess the risks in coal plants' margins. We adopt parameter values estimated from empirical data. These in turn are derived from natural gas and electricity markets alongside the EU ETS market where emission allowances are traded. Monte Carlo simulation allows to compute the expected value and risk profile of coal-based electricity generation. We focus on the clean dark spread in both time periods under different future scenarios in the allowance market. Specifically, bottom 5% and 10% percentiles are derived. According to our results, certain future paths of the allowance price may impose significant risks on the clean dark spread obtained by coal plants.

Shoreline erosion due to extreme storms and sea level rise

A summary is presented of research conducted on beach erosion associated with extreme storms and sea level rise. These results were developed by the author and graduate students under sponsorship of the University of Delaware Sea Grant Program. Various shoreline response problems of engineering interest are examined. The basis for the approach is a monotonic equilibrium profile of the form h = Ax2 /3 in which h is water depth at a distance x from the shoreline and A is a scale parameter depending primarily on sediment characteristics and secondarily on wave characteristics. This form is shown to be consistent with uniform wave energy dissipation per unit volume. The dependency of A on sediment size is quantified through laboratory and field data. Quasi-static beach response is examined to represent the effect of sea level rise. Cases considered include natural and seawalled profiles. To represent response to storms of realistic durations, a model is proposed in which the offshore transport is proportional to the "excess" energy dissipation per unit volume. The single rate constant in this model was evaluated based on large scale wave tank tests and confirmed with Hurricane Eloise pre- and post-storm surveys. It is shown that most hurricanes only cause 10% to 25% of the erosion potential associated with the peak storm tide and wave conditions. Additional applications include profile response employing a fairly realistic breaking model in which longshore bars are formed and long-term (500 years) Monte Carlo simulation including the contributions due to sea level rise and random storm occurrences. (PDF has 67 pages.)

Valuing Expansions of the Electricity Transmission Network under Uncertainty: The Binodal Case

Transmission investments are currently needed to meet an increasing electricity demand, to address security of supply concerns, and to reach carbon-emissions targets. A key issue when assessing the benefits from an expanded grid concerns the valuation of the uncertain cash flows that result from the expansion. We propose a valuation model that accommodates both physical and economic uncertainties following the Real Options approach. It combines optimization techniques with Monte Carlo simulation. We illustrate the use of our model in a simplified, two-node grid and assess the decision whether to invest or not in a particular upgrade. The generation mix includes coal-and natural gas-fired stations that operate under carbon constraints. The underlying parameters are estimated from observed market data.

Stabilizing to disruptive transition of focal adhesion response to mechanical forces

Strong mechanical forces can, obviously, disrupt cell-cell and cell-matrix adhesions, e.g., cyclic uniaxial stretch induces instability of cell adhesion, which then causes the reorientation of cells away from the stretching direction. However, recent experiments also demonstrated the existence of force dependent adhesion growth (rather than dissociation). To provide a quantitative explanation for the two seemingly contradictory phenomena, a microscopic model that includes both integrin-integrin interaction and integrin-ligand interaction is developed at molecular level by treating the focal adhesion as an adhesion cluster. The integrin clustering dynamics and integrin-ligand binding dynamics are then simulated within one unified theoretical frame with Monte Carlo simulation. We find that the focal adhesion will grow when the traction force is higher than a relative small threshold value, and the growth is dominated by the reduction of local chemical potential energy by the traction force. In contrast, the focal adhesion will rupture when the traction force exceeds a second threshold value, and the rupture is dominated by the breaking of integrin-ligand bonds. Consistent with the experiments, these results suggest a force map for various responses of cell adhesion to different scales of mechanical force. PMID: 20542514

Kinetic Study Of The Rayleigh-Benard Flows

The present paper employs the direct simulation Monte Carlo (DSMC) method to study the Rayleigh-Benard flows, where the temperature ratio of the upper to lower plate is fixed to 0.1. For a Knudsen number (Kn) of 0.01, as the Rayleigh number (Ra) increases, the flow changes from the thermal conductive state to the convective state at about Ra=1700, and the calculated relation of heat flux through the lower plate versus Ra is in good agreement with classical experimental and theoretical results. For Kn=0.05, the thermal conductive state remains stable, and the increase of Ra cannot trigger thermal instability.

混浊介质中光子传播路径的蒙特卡罗模拟研究

发展了一种新的蒙特卡罗方法用于研究超短激光脉冲进入混浊介质后的光子传播路径。这种方法可以获得任一时刻的光子最可几传播路径，研究了混浊介质的光学参数如何影响光子的最可几传播路径，发现吸收系数不影响光子的最可几传播路径。

Reduced deep-tissue image degradation in three-dimensional multiphoton microscopy with concentric two-color two-photon fluorescence excitation

We theoretically demonstrate that enhanced penetration depth in three-dimensional multiphoton microscopy can be achieved using concentric two-color two-photon (C2C2P) fluorescence excitation in which the two excitation beams are separated in space before reaching their common focal spot. Monte Carlo simulation shows that, in comparison with the one-color two-photon excitation scheme, the C2C2P fluorescence microscopy provides a significantly greater penetration depth for imaging into a highly scattering medium. (C) 2008 Optical Society of America.

Studies of molecular bonding, interactions and decomposition reactions on the (001) surface of ruthenium

The interactions of N₂, formic acid and acetone on the Ru(001) surface are studied using thermal desorption mass spectrometry (TDMS), electron energy loss spectroscopy (EELS), and computer modeling.

Low energy electron diffraction (LEED), EELS and TDMS were used to study chemisorption of N₂ on Ru(001). Adsorption at 75 K produces two desorption states. Adsorption at 95 K fills only the higher energy desorption state and produces a (√3 x √3)R30° LEED pattern. EEL spectra indicate both desorption states are populated by N₂ molecules bonded "on-top" of Ru atoms.

Monte Carlo simulation results are presented on Ru(001) using a kinetic lattice gas model with precursor mediated adsorption, desorption and migration. The model gives good agreement with experimental data. The island growth rate was computed using the same model and is well fit by R(t)^m - R(t₀)^m = At, with m approximately 8. The island size was determined from the width of the superlattice diffraction feature.

The techniques, algorithms and computer programs used for simulations are documented. Coordinate schemes for indexing sites on a 2-D hexagonal lattice, programs for simulation of adsorption and desorption, techniques for analysis of ordering, and computer graphics routines are discussed.

The adsorption of formic acid on Ru(001) has been studied by EELS and TDMS. Large exposures produce a molecular multilayer species. A monodentate formate, bidentate formate, and a hydroxyl species are stable intermediates in formic acid decomposition. The monodentate formate species is converted to the bidentate species by heating. Formic acid decomposition products are CO₂, CO, H₂, H₂O and oxygen adatoms. The ratio of desorbed CO with respect to CO₂ increases both with slower heating rates and with lower coverages.

The existence of two different forms of adsorbed acetone, side-on, bonded through the oxygen and acyl carbon, and end-on, bonded through the oxygen, have been verified by EELS. On Pt(111), only the end-on species is observed. On dean Ru(001) and p(2 x 2)O precovered Ru(001), both forms coexist. The side-on species is dominant on clean Ru(001), while O stabilizes the end-on form. The end-on form desorbs molecularly. Bonding geometry stability is explained by surface Lewis acidity and by comparison to organometallic coordination complexes.

Valuation of wind energy projects: A real options approach

27 p.

蒙特卡罗模拟四极阱中原子的参变激发

在中性原子的磁囚禁实验中,磁阱线圈的电流噪声会激发磁阱中的原子运动,势必对原子团的温度和寿命产生不可忽视的影响。对于非简谐阱,这种激发具有能量选择特性,它又取决于电流噪声的频谱分布。选择了实验中常用的四极阱为研究对象,用直接模拟蒙特卡罗方法来模拟四极阱中原子运动的参变激发现象,得到了原子温度与原子数损失随激发频率的变化关系,并进一步计算了两个共振峰处原子温度随调制时间和调制深度的变化曲线。此外,还研究了弹性碰撞速率对参变激发过程中原子温度上升的影响。这些结果对四极阱参变激发的实验有较好的参考价值。

Estudo das correlações cinemáticas em topologias de difração dura no contexto do CMS/LHC

O presente trabalho trata do estudo, por meio de simulação de Monte Carlo, de correlações entre variáveis cinemáticas nas topologias de difração simples e de dupla troca de pomeron com vista a delimitar e estudar o espaço de fase referente às topologias citadas, em especial no que se refere á produção inclusiva de dijatos no contexto do experimento CMS/LHC. Será também apresentada uma análise da produção, por difração simples, de dijatos inclusivos a energia no centro de massa √s = 14 TeV (também por simulação de Monte Carlo), na qual estabelecemos um procedimento, a ser usado com dados, para a observação desse tipo de processo. Ainda analisamos a influência de diversos valores da probabilidade de sobrevivência do intervalo de rapidez, [|S|], nos resultados, de forma que com 10 pb -1 de dados acumulados, uma simples observação da produção de dijatos difrativos inclusivos, pelo método proposto, pode vir a excluir valores muito pequenos de [|S|].

增益随机散射介质中的非相干辐射

用蒙特卡罗方法仿真了增益随机散射体中的非相干辐射，观察了非相干随机激光的特性。当抽运能量超过一定阈值时，散射体的整体辐射谱突然变窄；随着抽运能量继续增大，在光滑谱背景上会出现分离尖峰；散射体内空间某位置处频率组成不是单一的；辐射谱中某单个频率的空间方向分布和位置分布比较广。增益随机散射体中产生的非相干随机激光本质上既不同于无反馈的普通放大自发辐射，又不同于相干反馈形成的常规激光。解释了非相干随机激光辐射谱上出现分离尖峰的原因，出现这种现象是由于少数光子在增益散射体中经历较多次数散射后得到了相对充分的放大。