托卡马克中局域磁扰动引起的高能量离子损失研究

基于单粒子导心运动代码ORBIT，采用测试粒子模拟方法，研究了托卡马克等离子体内部不同径向位置处局域磁场扰动对高能量离子的损失的影响。研究表明，在局域磁扰动主要分布在某磁面附近、其环向具有类似纹波场形式下，可造成一些靠近等离子体中心区域的高能量离子损失，但对靠近等离子边界的离子损失影响相对不大。这些损失的高能量离子均为捕获离子，离子的投掷角越大就越容易损失。此外，造成高能量离子最大损失率的局域场径向位置与这些损失离子的初始径向位置通常存在一定的偏移，而且这个偏移与这些离子的能量密切相关。当局域场出现在某些位置时，能量较低的离子会有一定的损失，能量较高的离子反而不会损失。     

Electronic Structure of N-Bridged High-Valent Diiron-Oxo

Density functional theory (DFT) and an advanced ab initio technique based on density matrix renormalization group (DMRG-CASPT2) were employed to investigate a reactive N-bridged high-valent diiron-oxo species involved in H-abstraction reactions. We studied in detail two important doublet states, the ground state with two iron(IV) centers and a mixed valence Fe^V-Fe^IV excited state. We found that the latter state is low-lying. Furthermore, its electronic structure and spin density imply that it has significantly higher H-abstraction reactivity than the ground state. This low-lying excited state might be the reason behind the high oxidation reactivity of this diiron-oxo species towards methane.     

Analytical and numerical solution for viscous dissipation effect on the heat transfer in a deformable channel

In this paper, shooting method and homotopy perturbation technique are applied for the flow analysis of temporal energy transport in a deformation channel with isothermal walls. An incompressible viscous fluid fills the space inside the channel. Analytical and numerical solutions are developed for the momentum and energy equations. The viscous dissipation effects are taken into account. Graphs for pertinent flow parameters are sketched and discussed. Comparison between the analytical and numerical solutions indicates an excellent agreement. It is noticed that behaviors of Prandtl and Eckert numbers on the temperature are qualitatively similar. Copyright © 2011 John Wiley & Sons, Ltd.     

A variational problem determined by probability measures

ABSTRACT

An optimization problem of maximizing an integral of a function over a family of probability measures is considered. The problem is a generalization of a well-studied variational problem in mathematical economics, concerning optimal allocations. The specific generalization that we examine arises also in the limit of singularly perturbed optimal control problems. We examine the mathematical problem and allude to the singular perturbation motivation.     

Orbits in a stochastic Goodwin–Lotka–Volterra model

This paper examines the cycling behavior of a deterministic and a stochastic version of the economic interpretation of the Lotka–Volterra model, the Goodwin model. We provide a characterization of orbits in the deterministic highly non-linear model. We then study a stochastic version, with Brownian noise introduced via a heterogeneous productivity factor. Existence conditions for a solution to the system are provided. We prove that the system produces cycles around a unique equilibrium point in finite time for general volatility levels, using stochastic Lyapunov techniques for recurrent domains. Numerical insights are provided.     

Size‐guided multi‐seed heuristic method for geometry optimization of clusters: Application to benzene clusters

Since searching for the global minimum on the potential energy surface of a cluster is very difficult, many geometry optimization methods have been proposed, in which initial geometries are randomly generated and subsequently improved with different algorithms. In this study, a size‐guided multi‐seed heuristic method is developed and applied to benzene clusters. It produces initial configurations of the cluster with n molecules from the lowest‐energy configurations of the cluster with n − 1 molecules (seeds). The initial geometries are further optimized with the geometrical perturbations previously used for molecular clusters. These steps are repeated until the size n satisfies a predefined one. The method locates putative global minima of benzene clusters with up to 65 molecules. The performance of the method is discussed using the computational cost, rates to locate the global minima, and energies of initial geometries. © 2018 Wiley Periodicals, Inc.     

Group inverse and core inverse in Banach and C*-algebras

Abstract

In this paper, we have focused our study on the acute perturbation of the group inverse for the elements of Banach algebra with respect to the spectral radius. We also give perturbation analysis for the core inverse in C*- algebra. The perturbation bounds for the core inverse under some conditions are presented. Additionally, this paper extends the results obtained in [11, 14].     

Screening gas-phase chemical kinetic models: Collision limit compliance and ultrafast timescales

Detailed gas-phase chemical kinetic models are widely used in combustion research, and many new mechanisms for different fuels and reacting conditions are developed each year. Recent works have highlighted the need for error checking when preparing such models, but a useful community tool to perform such analysis is missing. In this work, we present a simple online tool to screen chemical kinetic mechanisms for bimolecular reactions exceeding collision limits. The tool is implemented on a user-friendly website, cloudflame.kaust.edu.sa, and checks three different classes of bimolecular reactions; (ie, pressure independent, pressure-dependent falloff, and pressure-dependent PLOG). In addition, two other online modules are provided to check thermodynamic properties and transport parameters to help kinetic model developers determine the sources of errors for reactions that are not collision limit compliant. Furthermore, issues related to unphysically fast timescales can remain an issue even if all bimolecular reactions are within collision limits. Therefore, we also present a procedure to screen ultrafast reaction timescales using computational singular perturbation. For demonstration purposes only, three versions of the rigorously developed AramcoMech are screened for collision limit compliance and ultrafast timescales, and recommendations are made for improving the models. Larger models for biodiesel surrogates, tetrahydropyran, and gasoline surrogates are also analyzed for exemplary purposes. Numerical simulations with updated kinetic parameters are presented to show improvements in wall-clock time when resolving ultrafast timescales.