基于Rosenbrock型指数积分的一维间断Galerkin有限元方法

提出基于Rosenbrock型指数积分的一维间断Galerkin有限元方法.该方法在空间上使用间断有限元方法离散,在时间上采用Rosenbrock型指数积分方法.这样不仅可以保持空间离散上的高精度,而且继承了指数时间积分方法具有显式大步长时间推进的优点.数值试验的结果表明,对于一维双曲守恒律问题,这种方法是一种有效的数值算法.     

Explicit error estimate for the nonconforming wilson's element

In this article, we study the explicit expressions of the constants in the error estimate of the nonconforming finite element method. We explicitly obtain the approximation error estimate and the consistency error estimate for the Wilson's element without the regular assumption, respectively, which implies the final finite element error estimate. Such explicit a priori error estimates can be used as computable error bounds.     

Shape morphing and topology optimization of fluid channels by explicit boundary tracking

An integrated shape morphing and topology optimization approach based on the deformable simplicial complex methodology is developed to address Stokes and Navier‐Stokes flow problems. The optimized geometry is interpreted by a set of piecewise linear curves embedded in a well‐formed triangular mesh, resulting in a physically well‐defined interface between fluid and impermeable regions. The shape evolution is realized by deforming the curves while maintaining a high‐quality mesh through adaption of the mesh near the structural boundary, rather than performing global remeshing. Topological changes are allowed through hole merging or splitting of islands. The finite element discretization used provides smooth and stable optimized boundaries for simple energy dissipation objectives. However, for more advanced problems, boundary oscillations are observed due to conflicts between the objective function and the minimum length scale imposed by the meshing algorithm. A surface regularization scheme is introduced to circumvent this issue, which is specifically tailored for the deformable simplicial complex approach. In contrast to other filter‐based regularization techniques, the scheme does not introduce additional control variables, and at the same time, it is based on a rigorous sensitivity analysis. Several numerical examples are presented to demonstrate the applicability of the approach.     

基于显示连通贝叶斯网络的机场塔台地震易损性分析

将基于性能的多维易损性分析方法,结合显示连通贝叶斯网络,应用于机场塔台的多维易损性分析。考虑地震激励的不确定性,通过非线性时程分析获得结构响应数据;将塔台结构分为三个层次,每个层次按包含的层数分为相应的子层次。根据功能特性确定子层次的评价指标和极限状态,建立服从多元对数正态分布的概率地震需求模型;考虑各种极限状态之间的相关性,建立极限状态方程,确定失效域,通过蒙特卡洛法求得构件的超越概率;建立塔台结构的显示连通贝叶斯网络模型,利用层次分析法获得中间节点的条件概率表,利用MATLAB进行贝叶斯网络的推理计算,实现从单一层次的易损性到整体易损性的推理。     

Mixed eigenvalues of discrete p-Laplacian

This paper deals with the principal eigenvalue of discrete p-Laplacian on the set of nonnegative integers. Alternatively, it is studying the optimal constant of a class of weighted Hardy inequalities. The main goal is the quantitative estimates of the eigenvalue. The paper begins with the case having reflecting boundary at origin and absorbing boundary at infinity. Several variational formulas are presented in different formulation： the difference form, the single summation form, and the double summation form. As their applications, some explicit lower and upper estimates, a criterion for positivity （which was known years ago）, as well as an approximating procedure for the eigenvalue are obtained. Similarly, the dual case having absorbing boundary at origin and reflecting boundary at presented at the end of Section 2 to infinity is also studied. Two examples are illustrate the value of the investigation.     

显式模拟类橡胶材料Mullins效应滞回圈

通过显式、直接的方法提出一个多轴可压缩应变能函数,用来模拟类橡胶材料在加载——卸载作用下,由于Mullins效应而产生的应力——应变滞回圈. 本文的创新点在于将表征能量耗散的变量引入到应变能函数.新的弹性势具有以下两个特点:第一,在加载情况下,新引入的变量不会对弹性势产生任何影响,因此,只要给出合适的形函数显式表达,3个基准实验,包括单轴拉伸和压缩,等双轴拉伸和压缩,以及平面应变,都可精确模拟;第二,新引入的变量在卸载情况下将被激活.在不同的卸载应力下,变量将发生改变,从而影响弹性势,使其最终产生不同的应力——应变关系卸载曲线,与对应的加载曲线共同构成应力——应变滞回圈.通过对Mullins效应实验数据进行分析和研究,得出了卸载形函数在不同卸载应力下变化的规律,并预测不同卸载应力下的应力——应变关系.最后,我们将得到精确匹配实验数据的数值模拟结果,从而证明本文方法不仅可以精确匹配至少3个基准实验,还可以模拟和预测类橡胶材料在加载——卸载作用下由于Mullins效应而产生的滞回圈.      

Explicit H1-Estimate for the Solution of the Lamé System with Mixed Boundary Conditions

In this paper we consider the Lamé system on a polygonal convex domain with mixed boundary conditions of Dirichlet-Neumann type. An explicit L² norm estimate for the gradient of the solution of this problem is established. This leads to an explicit bound of the H¹ norm of this solution. Note that the obtained upper-bound is not optimal.     

Comprehensive Mechanism for CO Electroreduction on Dual-Atom-Catalyst-Anchored N-Doped Graphene

Carbon neutrality has drawn increasing attention for realizing the carbon cyclization and reducing the greenhouse effect. Although the C1 products, such as CO, can be achieved with a high Faraday efficiency, the targeted production of C2 fuels as well as the mechanism have not been systematically investigated. In this work, we carry out a first-principles study to screen dual-atom catalysts (DACs) for producing C2 fuels through the electrocatalytic carbon monoxide reduction reaction (e-CORR). We find that methanol, ethanol and ethylene can be produced on both DAC−Co and DAC−Cu, while acetate can be achieved on DAC−Cu only. Importantly, methanol and ethylene are preferred on DAC−Co, while acetate and ethylene on DAC−Cu. Furthermore, we show that the explicit solvent can enhance the adsorption and influence the protonation steps, which subsequently affects the protonation and dimerization behavior as well as the performance and selectivity of e-CORR on DACs. We further demonstrate that the C−C coupling is easy to be formed and stabilized if the Integrated Crystal Orbital Hamilton Population (ICOHP) is low because of the low energy barrier. Our findings provide not only guidance on the design of novel catalysts for e-CORR, but an insightful understanding on the reduction mechanism.     

Rapid approximate calculation of water binding free energies in the whole hydration domain of (bio)macromolecules

The evaluation of water binding free energies around solute molecules is important for the thermodynamic characterization of hydration or association processes. Here, a rapid approximate method to estimate water binding free energies around (bio)macromolecules from a single molecular dynamics simulation is presented. The basic idea is that endpoint free‐energy calculation methods are applied and the endpoint quantities are monitored on a three‐dimensional grid around the solute. Thus, a gridded map of water binding free energies around the solute is obtained, that is, from a single short simulation, a map of favorable and unfavorable water binding sites can be constructed. Among the employed free‐energy calculation methods, approaches involving endpoint information pertaining to actual thermodynamic integration calculations or endpoint information as exploited in the linear interaction energy method were examined. The accuracy of the approximate approaches was evaluated on the hydration of a cage‐like molecule representing either a nonpolar, polar, or charged water binding site and on α‐ and β‐cyclodextrin molecules. Among the tested approaches, the linear interaction energy method is considered the most viable approach. Applying the linear interaction energy method on the grid around the solute, a semi‐quantitative thermodynamic characterization of hydration around the whole solute is obtained. Disadvantages are the approximate nature of the method and a limited flexibility of the solute. © 2016 Wiley Periodicals, Inc.     

空间相机CCD像面拼接重叠像元数分析与计算

针对一类具有分段仿射形式的混杂系统模型的控制方法问题,提出了一种高效显式模型预测控制算法。该算法通过将最优控制问题转化为多参数规划问题,离线求得具有分段仿射形式的显式控制器;在线过程,应用一种新的搜索算法,它能够快速准确的对系统状态点进行定位,确定其所属的控制器分区,再根据该分区所对应的子控制率,进行简单的线性运算,即可得到系统的输入。该控制方法避免了反复的在线优化计算,大大减少了计算量,并且,在线计算的速度更快,控制的实时性更好。将该算法应用到具有典型混杂特性的两容水箱系统中,仿真结果表明：水箱的液位从初始液位能够快速平稳的达到期望的液位,且与其它的控制算法相比较,该算法更加高效。