Higher-order time integration with a local Lax–Wendroff procedure for a central scheme on an overlapping grid

We have implemented a high-order Lax–Wendroff type time integration for a central scheme on an overlapping grid for conservation law problems. Using a local iterative approach presented by Dumbser et al. (JCP, 2008) [12], we extend a local high-order spatial reconstruction on each cell to a local higher-order space–time polynomial on the cell. We rewrite the central scheme in a fully discrete form to avoid volume integration in the space–time domain. The fluxes at cell interfaces are calculated directly via integrating a higher-order space–time reconstruction of the flux. We compare this approach with the corresponding multi-stage Runge–Kutta time integration (RK). Numerical results show that the new time integration is more cost-effective.     

Some extensions of the operator entropy type inequalities

In this paper, we define the generalised relative operator entropy and investigate some of its properties such as subadditivity and homogeneity. As application of our result, we obtain the information inequality. In continuation, we establish some reverses of the operator entropy inequalities under certain conditions by using the Mond–Pe?ari? method.     

薄板弯曲分析的节点积分高阶无网格法

采用高阶无网格法求解薄板弯曲问题，在已发展的线性曲率光顺方案的基础上，通过引入泰勒展开技术，建立了能够精确再现纯弯曲和线性弯曲模式的节点积分方法。与之相比，目前无网格薄板分析主要采用的节点积分方法仅能精确再现纯弯曲模式。数值结果表明，本文方法可精确通过纯弯曲和线性弯曲试验，且能得到光滑、无振荡的弯矩场。与标准的高斯积分方法和目前已存在的节点积分方法相比，本文方法在计算精度、效率以及弯矩分布等方面均展现出显著优势。     

Generating Excess Protons in Microsolvated Acid Clusters under Ambient Conditions: An Issue of Configurational Entropy versus Internal Energy

Acid dissociation, and thus liberation of excess protons in small water droplets, impacts on diverse fields such as interstellar, atmospheric or environmental chemistry. At cryogenic temperatures below 1 K, it is now well established that as few as four water molecules suffice to dissociate the generic strong acid HCl, yet temperature-driven recombination sets in simply upon heating that cluster. Here, the fundamental question is posed of how many more water molecules are required to stabilize a hydrated excess proton at room temperature. Ab initio path integral simulations disclose that not five, but six water molecules are needed at 300 K to allow for HCl dissociation independently from nuclear quantum effects. In order to provide the molecular underpinnings of these observations, the classical and quantum free energy profiles were decomposed along the dissociation coordinate in terms of the corresponding internal energy and entropy profiles. What decides in the end about acid dissociation, and thus ion pair formation, in a specific microsolvated water cluster at room temperature is found to be a fierce competition between classical configurational entropy and internal energy, where the former stabilizes the undissociated state whereas the latter favors dissociation. It is expected that these are generic findings with broad implications on acid–base chemistry depending on temperature in small water assemblies.     

Numerical modeling of chlorine concentration in water storage tanks

In this paper, we describe a numerical model to simulate the evolution in time of the hydrodynamics of water storage tanks, with particular emphasis on the time evolution of chlorine concentration. The mathematical model contains several ingredients particularly designed for this problem, namely, a boundary condition to model falling jets on free surfaces, an arbitrary Lagrangian–Eulerian formulation to account for the motion of the free surface because of demand and supply of water, and a coupling of the hydrodynamics with a convection–diffusion–reaction equation modeling the time evolution of chlorine. From the numerical point of view, the equations resulting from the mathematical model are approximated using a finite element formulation, with linear continuous interpolations on tetrahedra for all the unknowns. To make it possible, and also to be able to deal with convection‐dominated flows, a stabilized formulation is used. In order to capture the sharp gradients present in the chlorine concentration, particularly near the injection zone, a discontinuity capturing technique is employed. Copyright © 2015 John Wiley & Sons, Ltd.     

非齐次动力学方程的一种精细积分单步方法

针对非齐次动力学方程■,结合精细积分法和微分求积法,利用同阶的显式龙格-库塔法对计算过程中待求的v_(k+i/s)(i=1,2,…,s)进行预估,提出了一种避免状态矩阵求逆的高效精细积分单步方法。该方法采用精细积分法计算e~(Ht),而Duhamel积分项采用s级s阶的时域微分求积法,计算格式统一且易于编程,可灵活实现变阶变步长。仿真结果表明,与其他单步法及预估校正-辛时间子域法进行数值比较,该方法具有高精度、高效率及良好的稳定性,在求解大规模动力系统时间响应问题中具有较大的优势。     

The differentiation operator in the space of uniformly convergent Dirichlet series

Continuity, compactness, the spectrum and ergodic properties of the differentiation operator are investigated, when it acts in the Fréchet space of all Dirichlet series that are uniformly convergent in all half-planes for each . The properties of the formal inverse of the differentiation are also investigated.     

Stability of algebraic multigrid for Stokes problems

An investigation is made of the performance of algebraic multigrid (AMG) solvers for the discrete Stokes problem. The saddle‐point formulations are based on the direct enforcement of the fundamental conservation laws in discrete spaces and subsequently stabilised with the aid of a regular splitting of the diffusion operator. AMG solvers based on an independent coarsening of the fields (the unknown approach) and also on a common coarsening (the point approach) are investigated. Both mixed‐order and equal‐order interpolations are considered. The dependence of convergence on the ‘degree of coarsening’ is investigated by studying the ‘convergence versus coarsening’ characteristics and their variation with mesh resolution. They show a consistency in shape, which reveals two distinct performance zones, one convergent the other divergent. The transition from the convergent to the divergent zones is discontinuous and occurs at a critical coarsening factor that is largely mesh independent. It signals a breakdown in the stability of the smoothing at the coarser levels of coarse grid approximation. It is shown that the previously observed, mesh‐dependent, scaling of convergence factors, which had suggested inconsistencies in the coarse grid approximation, is not a reliable marker of inconsistency. It is an indirect consequence of the breakdown in the stability of smoothing. For stable smoothing, reduction factors are shown to be largely mesh independent. The ability of mixed‐order interpolation to permit stable smoothing and therefore to deliver mesh‐independent convergence is explained. Two expedient options are suggested for obtaining mesh‐independent convergence for those AMG codes that are based on an equal‐order interpolation. Copyright © 2012 John Wiley & Sons, Ltd.