Electrocatalytic Hydrogen Evolution Using A Molecular Antimony Complex under Aqueous Conditions: An Experimental and Computational Study on Main-Group Element Catalysis

Electrocatalytic hydrogen gas production is considered a potential pathway towards carbon-neutral energy sources. However, the development of this technology is hindered by the lack of efficient, cost-effective, and environmentally benign catalysts. In this study, a main-group-element-based electrocatalyst, SbSalen , is reported to catalyze the hydrogen evolution reaction (HER) in an aqueous medium. The heterogenized molecular system achieved a Faradaic efficiency of 100 % at −1.4 V vs. NHE with a maximum current density of −30.7 mA/cm². X-ray photoelectron spectroscopy of the catalyst-bound working electrode before and after electrolysis confirmed the molecular stability during catalysis. The turnover frequency was calculated as 43.4 s⁻¹ using redox-peak integration. The kinetic and mechanistic aspects of the electrocatalytic reaction were further examined by computational methods. This study provides mechanistic insights into main-group-element electrocatalysts for heterogeneous small-molecule conversion.     

Stabilized Nonconforming Mixed Finite Element Method for Linear Elasticity on Rectangular or Cubic Meshes

Based on the primal mixed variational formulation, a stabilized nonconforming mixed finite element method is proposed for the linear elasticity on rectangular and cubic meshes. Two kinds of penalty terms are introduced in the stabilized mixed formulation, which are the jump penalty term for the displacement and the divergence penalty term for the stress. We use the classical nonconforming rectangular and cubic elements for the displacement and the discontinuous piecewise polynomial space for the stress, where the discrete space for stress are carefully chosen to guarantee the well-posedness of discrete formulation. The stabilized mixed method is locking-free. The optimal convergence order is derived in the $L^2$-norm for stress and in the broken $H^1$-norm and $L^2$-norm for displacement. A numerical test is carried out to verify the optimal convergence of the stabilized method.     

石英晶体板非线性高频振动的拓展伽辽金法分析

针对考虑几何和材料非线性的石英晶体板厚度剪切振动和弯曲振动的方程组,利用扩展伽辽金法对该方程组进行转化和求解,分别获得了强烈耦合的厚度剪切振动模态和弯曲振动模态的频率响应关系,绘制了不同振幅比和不同驱动电压影响下的频率响应曲线图。数值计算结果表明可以选取石英晶片的最佳长厚比尺寸来避免两种模态的强烈耦合。驱动电压的变化将引起石英晶体谐振器厚度剪切振动频率的明显改变,必须将振动频率的漂移值控制在常用压电声波器件的允许值之内。扩展伽辽金法对石英晶体板非线性振动方程组的求解为非线性有限元分析和偏场效应分析奠定了基础。     

High‐order ADER‐WENO ALE schemes on unstructured triangular meshes—application of several node solvers to hydrodynamics and magnetohydrodynamics

In this paper, we present a class of high‐order accurate cell‐centered arbitrary Lagrangian–Eulerian (ALE) one‐step ADER weighted essentially non‐oscillatory (WENO) finite volume schemes for the solution of nonlinear hyperbolic conservation laws on two‐dimensional unstructured triangular meshes. High order of accuracy in space is achieved by a WENO reconstruction algorithm, while a local space–time Galerkin predictor allows the schemes to be high order accurate also in time by using an element‐local weak formulation of the governing PDE on moving meshes. The mesh motion can be computed by choosing among three different node solvers, which are for the first time compared with each other in this article: the node velocity may be obtained either (i) as an arithmetic average among the states surrounding the node, as suggested by Cheng and Shu, or (ii) as a solution of multiple one‐dimensional half‐Riemann problems around a vertex, as suggested by Maire, or (iii) by solving approximately a multidimensional Riemann problem around each vertex of the mesh using the genuinely multidimensional Harten–Lax–van Leer Riemann solver recently proposed by Balsara et al. Once the vertex velocity and thus the new node location have been determined by the node solver, the local mesh motion is then constructed by straight edges connecting the vertex positions at the old time level tⁿ with the new ones at the next time level t^{n + 1}. If necessary, a rezoning step can be introduced here to overcome mesh tangling or highly deformed elements. The final ALE finite volume scheme is based directly on a space–time conservation formulation of the governing PDE system, which therefore makes an additional remapping stage unnecessary, as the ALE fluxes already properly take into account the rezoned geometry. In this sense, our scheme falls into the category of direct ALE methods. Furthermore, the geometric conservation law is satisfied by the scheme by construction. We apply the high‐order algorithm presented in this paper to the Euler equations of compressible gas dynamics as well as to the ideal classical and relativistic magnetohydrodynamic equations. We show numerical convergence results up to fifth order of accuracy in space and time together with some classical numerical test problems for each hyperbolic system under consideration. Copyright © 2014 John Wiley & Sons, Ltd.     

Computation of hydrodynamic mass and damping coefficients for a cavitating marine propeller flow using a panel method

The present paper deals with the numerical calculation of hydrodynamic mass and damping coefficients under consideration of unsteady sheet cavitation on marine propeller flows. In the first part of the paper, the mathematical and numerical background behind the numerical method is introduced. The numerical calculations carried out in this work are based on a low-order panel method. Panel methods belong to the class of collocation techniques and are applied to obtain a numerical solution of a potential flow based system of boundary integral equations. They are suitable for the present application because of their short computation time which makes them applicable in the design process of marine propellers.Additionally, two different approaches for the determination of hydrodynamic masses and damping are introduced in this work. The hydrodynamic masses and damping are important in studies of the ship motion in seaway and in the analysis of vibrations of a vessel and its appendages. The developed approaches are applied on a propeller flow in heave motion. Hereby, the calculations are performed for a non-rotating and rotating propeller under non-cavitating and cavitating conditions. The results obtained from the simulations are discussed in detail and an outlook is given.     

A non‐iterative implicit algorithm for the solution of advection–diffusion equation on a sphere

A numerical algorithm for the solution of advection–diffusion equation on the surface of a sphere is suggested. The velocity field on a sphere is assumed to be known and non‐divergent. The discretization of advection–diffusion equation in space is carried out with the help of the finite volume method, and the Gauss theorem is applied to each grid cell. For the discretization in time, the symmetrized double‐cycle componentwise splitting method and the Crank–Nicolson scheme are used. The numerical scheme is of second order approximation in space and time, correctly describes the balance of mass of substance in the forced and dissipative discrete system and is unconditionally stable. In the absence of external forcing and dissipation, the total mass and L₂‐norm of solution of discrete system is conserved in time. The one‐dimensional periodic problems arising at splitting in the longitudinal direction are solved with Sherman–Morrison's formula and Thomas's algorithm. The one‐dimensional problems arising at splitting in the latitudinal direction are solved by the bordering method that requires a prior determination of the solution at the poles. The resulting linear systems have tridiagonal matrices and are solved by Thomas's algorithm. The suggested method is direct (without iterations) and rapid in realization. It can also be applied to linear and nonlinear diffusion problems, some elliptic problems and adjoint advection–diffusion problems on a sphere. Copyright © 2015 John Wiley & Sons, Ltd.     

Impact of tetrahedralization on parallel conforming octree mesh generation

This work discusses the performance impact from the tetrahedralization of non‐conforming meshes generated by a parallel octree method capable of handling arbitrary immersed geometries. First, we review conforming techniques for meshes created from octrees. Then we implement a tetrahedralization scheme based on templates in a parallel meshing algorithm that uses a linear octree with 2:1 balancing constraint. Besides, we also propose a change on the partitioning strategy for the same meshing algorithm to improve the octree refinement load balancing. Scalability analyses show that the chosen tetrahedralization technique preserves algorithm performance. Copyright © 2014 John Wiley & Sons, Ltd.     

Kinematics of layered reinforced-concrete planar beam finite elements with embedded transversal cracking

In this work crack formation and development is addressed and implemented in a planar layered reinforced-concrete beam element. The crack initiation and growth is described using the strength criterion in conjunction with exact kinematics of the interlayer connection. In this way a novel embedded-discontinuity beam finite element is derived in which the tensile stresses in concrete at the crack position reaching the tensile strength will trigger a crack to open. Since the element is multi-layered, in this way the crack is allowed to propagate through the depth of the beam. The cracked layer(s) will involve discontinuity in the cross-sectional rotation equal to the crack-profile angle, as well as a discontinuity in the position vector of the layer’s reference line. A bond–slip relationship is superimposed onto this model in a kinematically consistent manner with reinforcement being treated as an additional layer of zero thickness with its own material parameters and a constitutive law implemented in the multi-layered beam element.     

CALCULATION FORMULAS FOR PRINCIPAL STRESSES

在前人工作的基础上,运用一元三次方程的理论直接求解应力状态的特征方程,得到了实用的主应力计算公式.     

Numerical simulation of transpiration cooling through porous material

Transpiration cooling using ceramic matrix composite materials is an innovative concept for cooling rocket thrust chambers. The coolant (air) is driven through the porous material by a pressure difference between the coolant reservoir and the turbulent hot gas flow. The effectiveness of such cooling strategies relies on a proper choice of the involved process parameters such as injection pressure, blowing ratios, and material structure parameters, to name only a few. In view of the limited experimental access to the subtle processes occurring at the interface between hot gas flow and porous medium, reliable and accurate simulations become an increasingly important design tool. In order to facilitate such numerical simulations for a carbon/carbon material mounted in the side wall of a hot gas channel that are able to capture a spatially varying interplay between the hot gas flow and the coolant at the interface, we formulate a model for the porous medium flow of Darcy–Forchheimer type. A finite‐element solver for the corresponding porous medium flow is presented and coupled with a finite‐volume solver for the compressible Reynolds‐averaged Navier–Stokes equations. The two‐dimensional and three‐dimensional results at Mach number Ma = 0.5 and hot gas temperature T_HG=540 K for different blowing ratios are compared with experimental data. Copyright © 2014 John Wiley & Sons, Ltd.