Achieving Efficient Multichannel Conductance in Through‐Space Conjugated Single‐Molecule Parallel Circuits

Constructing single‐molecule parallel circuits with multiple conduction channels is an effective strategy to improve the conductance of a single molecular junction, but rarely reported. We present a novel through‐space conjugated single‐molecule parallel circuit (f‐4Ph‐4SMe) comprised of a pair of closely parallelly aligned p‐quaterphenyl chains tethered by a vinyl bridge and end‐capped with four SMe anchoring groups. Scanning‐tunneling‐microscopy‐based break junction (STM‐BJ) and transmission calculations demonstrate that f‐4Ph‐4SMe holds multiple conductance states owing to different contact configurations. When four SMe groups are in contact with two electrodes at the same time, the through‐bond and through‐space conduction channels work synergistically, resulting in a conductance much larger than those of analogous molecules with two SMe groups or the sum of two p‐quaterphenyl chains. The system is an ideal model for understanding electron transport through parallel π‐stacked molecular systems and may serve as a key component for integrated molecular circuits with controllable conductance.     

A particle finite element method applied to long wave run‐up

This paper presents a Lagrangian–Eulerian finite element formulation for solving fluid dynamics problems with moving boundaries and employs the method to long wave run‐up. The method is based on a set of Lagrangian particles which serve as moving nodes for the finite element mesh. Nodes at the moving shoreline are identified by the alpha shape concept which utilizes the distance from neighbouring nodes in different directions. An efficient triangulation technique is then used for the mesh generation at each time step. In order to validate the numerical method the code has been compared with analytical solutions and a preexisting finite difference model. The main focus of our investigation is to assess the numerical method through simulations of three‐dimensional dam break and long wave run‐up on curved beaches. Particularly the method is put to test for cases where different shoreline segments connect and produce a computational domain surrounding dry regions. Copyright © 2006 John Wiley & Sons, Ltd.     

Application of the TVD scheme to the nonlinear instability analysis of a capillary jet

In the past, when either the perturbation‐type method or direct‐simulation approach was used to analyse capillary jets, the governing equations, which are parabolic in time and elliptic in space, were simplified or linearized. In the present study, the convective derivative term and a full, nonlinear form of the capillary pressure term are retained in the governing equations to investigate nonlinear effects on the break‐up of capillary jets. In this work, the TVD (i.e. total variation diminishing) scheme with flux‐vector splitting is applied to obtain the solutions of the system of nonlinear equations in a matrix form. Numerical results show that the present nonlinear model predicts longer jet break‐up lengths and slower growth rates for capillary jets than the previous linear model does. Comparing with other measurements from past literatures, the nonlinear results are consistent with the experimental data and appear more accurate than the linear analysis. In the past, the classic perturbation‐type analyses assumed constant growth rates for the fundamental and all harmonic components. By contrast, the present model is able to capture the local features of growth rates, which are not spatially and temporally constant. Copyright © 2006 John Wiley & Sons, Ltd.     

Numerical simulation of unsteady multidimensional free surface motions by level set method

This paper presents a numerical method that couples the incompressible Navier–Stokes equations with the level set method in a curvilinear co‐ordinate system for study of free surface flows. The finite volume method is used to discretize the governing equations on a non‐staggered grid with a four‐step fractional step method. The free surface flow problem is converted into a two‐phase flow system on a fixed grid in which the free surface is implicitly captured by the zero level set. We compare different numerical schemes for advection of the level set function in a generalized curvilinear format, including the third order quadratic upwind interpolation for convective kinematics (QUICK) scheme, and the second and third order essentially non‐oscillatory (ENO) schemes. The level set equations of evolution and reinitialization are validated with benchmark cases, e.g. a stationary circle, a rotating slotted disk and stretching of a circular fluid element. The coupled system is then applied to a travelling solitary wave, and two‐ and three‐dimensional dam breaking problems. Some interesting free surface phenomena are revealed by the computational results, such as, the large free surface vortices, air entrapment and splashing of the water surge front. The computational results are in excellent agreement with theoretical predictions and experimental data, where they are available. Copyright © 2003 John Wiley & Sons, Ltd.     

Dam-Break Flows Over a Bottom Drop

The single-layer shallow-water model is used to study flows generated by dam break over a bed level discontinuity in the form of a drop from which water flows. Emphasis is given to submerged regimes in which downstream wave processes affect the upstream flow. The paper considers solutions in which the total flow energy is conserved on the drop and solutions in which the energy is lost on the drop.     

Probabilistic nonlinear analysis of CFR dams by MCS using Response Surface Method

This paper presents the probabilistic analysis of concrete-faced rockfill (CFR) dams according to the Monte Carlo Simulation (MCS) results which are obtained through the Response Surface Method (RSM). ANSYS finite element program is used to get displacement and principal stress components. First of all, some parametric studies are performed according to the simple and representative finite element model of dam body to obtain the optimum approximate model. Secondly, a sensitivity analysis is performed to get the most effective parameters on dam response. Then, RSM is used to obtain the approximate function through the selected parameters. After the performed analyses, star experimental design with quadratic function without mixed terms according to the k = 1 is determined as the most appropriate model. Finally, dam-foundation-reservoir interaction finite element model is constituted and probabilistic analyses are performed with MCS using the selected parameters, sampling method, function and arbitrary factor under gravity load for empty and full reservoir conditions. Geometrically and materially nonlinearity are considered in the analysis of dam-foundation-reservoir interaction system. Reservoir water is modeled by fluid finite elements based on the Lagrangian approach. Structural connections are modeled as welded contact and friction contact based on Coulomb’s friction law. Probabilistic displacements and stresses are presented and compared with deterministic results.     

超衍射极限相干反斯托克斯拉曼散射显微成像技术及其探测极限分析

理论上提出一种突破衍射极限限制的相干反斯托克斯拉曼散射显微成像方法, 并对其探测极限进行分析.通过引入环形附加探测光与艾里斑周边的声子作用, 实现点扩展函数的改造, 提高相干反斯托克斯拉曼散射显微成像系统的横向空间分辨率. 随着分辨率的提高, 信号强度也随之降低, 尤其当应用于生物学、医学研究时, 样品分子数密度通常很低, 这将导致信号探测更加困难. 因此分析系统的探测极限, 确定超分辨体积元内的最小可探测分子数是展开超衍射极限相干反斯 托克斯拉曼散射显微成像实验研究的重要前提. 当泵浦光、斯托克斯光、探测光光强均达到极大值, 分辨率约40 nm三维空间内, 超衍射极限相干反斯托克斯拉曼散射显微成像系统的散粒噪声信噪比由曝 光时间与样品分子数密度决定. 曝光时间若取20 ms, 探测极限约为10³, 样品分子数目只有大于探测极限, 才能保证信号可以从噪声背景中提取出来. 关键词： 突破衍射极限 相干反斯托克斯拉曼散射 非线性光学 探测极限     

考虑时变效应的面板堆石坝三维湿化变形研究1）

针对堆石料浸水后的湿化变形并不是瞬时产生,而是一个渐进发展过程这一现象,建议将湿化变形进行时变计算。首先采用Prandtl-Reuss流动法则推导了湿化剪切应变分量,然后叠加湿化体积应变分量,获得三维湿化应变分量;通过分析三维湿化应变分量和单轴应力状态下的湿化应变的关系,指出有关文献推导的三维湿化应变分量计算公式不严谨;然后类比于堆石料流变变形计算公式,推导了湿化变形时变计算公式。实例分析表明,湿化引起坝顶沉降随时间逐渐增大,变形稳定的时间与湿化变形速率呈反比关系。