旋流扩散燃烧中旋流数对热NO生成的影响

本文对旋流扩散燃烧进行了数值模拟，研究旋流数对热ＮＯ生成的影响，其中对湍流采用Ｒｅｙｎｏｌｄｓ应力方程模型，对燃烧采用ＥＢＵ－Ａｒｒｈｅｎｉｕｓ模型，对热ＮＯ生成采用设定ＰＤＦ的模型。预报了不同旋流数下轴向和切向的平均和脉动速度、温度和ＮＯ浓度，指出随着旋流数的增大，计算得到的出口平均ＮＯ浓度首先升高然后下降。这一趋势和本文作者最近的实验结果的趋势一致．随着旋流数的增大，湍流脉动首先下阵然后升高，而进口附近的温度上升，二者综合效果造成上述趋势、因此在实际燃烧器中，完全靠改变族流数来控制ＮＯ生成是不现实的。应该采取其他方法来降低ＮＯ的生成。     

The Use of DNS to Define Stress Producing Events for Turbulent Flow over a Smooth Wall

Over the past 15 years direct numerical simulations (DNS) of turbulent flow and particle image velocimetry (PIV) have provided the opportunity to obtain information about a turbulent velocity field simultaneously at a large number of locations. This paper gives a personal viewpoint of how these techniques are providing new insights about the Reynolds stress producing structures in turbulence generated by flow over a smooth boundary. This revised version was published online in August 2006 with corrections to the Cover Date.     

Positive Semidefinite Rank-Based Correlation Matrix Estimation With Application to Semiparametric Graph Estimation

Many statistical methods gain robustness and flexibility by sacrificing convenient computational structures. In this article, we illustrate this fundamental tradeoff by studying a semiparametric graph estimation problem in high dimensions. We explain how novel computational techniques help to solve this type of problem. In particular, we propose a nonparanormal neighborhood pursuit algorithm to estimate high-dimensional semiparametric graphical models with theoretical guarantees. Moreover, we provide an alternative view to analyze the tradeoff between computational efficiency and statistical error under a smoothing optimization framework. Though this article focuses on the problem of graph estimation, the proposed methodology is widely applicable to other problems with similar structures. We also report thorough experimental results on text, stock, and genomic datasets.     

Three-dimensional cellular automaton simulation of tumour growth in inhomogeneous oxygen environment

Cellular automaton theory has previously been used to study cell growth. In this study, we present a three-dimensional cellular automaton model performing the growth simulation of normal and cancerous cells. The necessary nutrient supply is provided by an artificial arterial tree which is generated by constrained constructive optimization. Spatial oxygen diffusion is approximated again by a cellular automaton model. All results could be illustrated dynamically by three-dimensional volume visualization. Because of the chosen modelling approach, an extension of the model to simulate angiogenic processes is possible.     

Rate effect and coupled evolution of atomic motions and potential landscapes

Since rate effect of materials plays a key role in impact engineering, the microscopic mechanism of rate effect is investigated at molecular level in this paper. The results show that rate effect on the strength of atomic system is closely related to the coupled evolution of atomic motions and potential landscapes. Accordingly, it becomes possible to develop a new algorithm of molecular simulation, which could properly and efficiently demonstrate strain rate effect under a wide range of loading rates and unveil the mecha- nisms underlying the strain rate effects.     

Calculating particle pair potentials from fluid‐state pair correlations: Iterative ornstein–zernike inversion

An iterative Monte Carlo inversion method for the calculation of particle pair potentials from given particle pair correlations is proposed in this article. The new method, which is best referred to as Iterative Ornstein–Zernike Inversion, represents a generalization and an improvement of the established Iterative Boltzmann Inversion technique (Reith, Pütz and Müller‐Plathe, J. Comput. Chem. 2003, 24, 1624). Our modification of Iterative Boltzmann Inversion consists of replacing the potential of mean force as an approximant for the pair potential with another, generally more accurate approximant that is based on a trial bridge function in the Ornstein–Zernike integral equation formalism. As an input, the new method requires the particle pair correlations both in real space and in the Fourier conjugate wavenumber space. An accelerated iteration method is included in the discussion, by which the required number of iterations can be greatly reduced below that of the simple Picard iteration that underlies most common implementations of Iterative Boltzmann Inversion. Comprehensive tests with various pair potentials show that the new method generally surpasses the Iterative Boltzmann Inversion method in terms of reliability of the numerical solution for the particle pair potential. © 2018 Wiley Periodicals, Inc.     

(Adiabatic) phase boundaries in a bistable chain with twist and stretch

Mass–spring chains with only extensional degrees of freedom have provided insights into the behavior of crystalline solids, including those capable of phase transitions. Here we add rotational degrees of freedom to the masses in a chain and study the dynamics of phase boundaries across which both the twist and stretch can jump. We solve impact and Riemann problems in the chain by numerical integration of the equations of motion and show that the solutions are analogous to those in a phase transforming rod whose stored energy function depends on both twist and stretch. From the dynamics of phase boundaries in the chain we extract a kinetic relation whose form is familiar from earlier studies involving chains with only extensional degrees of freedom. However, for some combinations of parameters characterizing the energy landscape of our springs we find propagating phase boundaries for which the rate of dissipation, as calculated using isothermal expressions for the driving force, is negative. This suggests that we cannot neglect the energy stored in the oscillations of the masses in the interpretation of the dynamics of mass–spring chains. Keeping this in mind we define a local temperature of our chain and show that it jumps across phase boundaries, but not across sonic waves. Hence, impact problems in our mass–spring chains are analogous to those on continuum thermoelastic bars with Mie–Gruneisen type constitutive laws. At the end of the paper we use our chain to shed some light on experiments involving yarns that couple twist and stretch to perform useful work in response to various stimuli.     

Grid‐independent depth‐averaged simulations with a collocated unstructured finite volume scheme

In this article, the depth‐averaged transport equations are written in a new way so that it is possible to solve the transport equations for very small water depths. Variables are interpolated into the cell face with two different schemes and, the schemes are compared in terms of computational cost and accuracy. The bed source terms are computed using two different assumptions. The effect of these assumptions on numerical simulations is then investigated. Solutions of transport equations on different types of unstructured triangular grids are compared and, an appropriate choice of grid is suggested. Copyright © 2011 John Wiley & Sons, Ltd.     

Correlation of thermodynamic modeling and molecular simulations for liquid-liquid equilibrium of ternary polymer mixtures based on a phenomenological scaling method

In our previous study [S.Y. Oh, Y.C. Bae, J. Phys. Chem. B 114 (2010) 8948-8953], we presented a new method to predict liquid-liquid equilibria in ternary simple liquid mixtures by using a combination of a thermodynamic model and molecular simulations. As a continuation of that effort, we extend our previously developed method to ternary polymer systems. In the simulations, we used the dummy atoms to calculate the pair interaction energy values between the polymer segments and the solvent molecules. Furthermore, a thermodynamic model scaling concept is introduced to consider the chain length dependence of the energy parameters. This method was applied to ternary mixtures incorporating low to high molecular weight polymers. The method presented here well described the experimental observations using one or no adjustable parameters.     

A boundary condition for arbitrary shaped inlets in lattice–Boltzmann simulations

We introduce a mass‐flux‐based inlet boundary condition for the lattice‐Boltzmann method. The proposed boundary condition requires minimal amount of boundary data, it produces a steady‐state velocity field which is accurate close to the inlet even for arbitrary inlet geometries, and yet it is simple to implement. We demonstrate its capability for both simple and complex inlet geometries by numerical experiments. For simple inlet geometries, we show that the boundary condition provides very accurate inlet velocities when Re?1. Even with moderate Reynolds number, the inlet velocities are accurate for practical purposes. Furthermore, the potential of our boundary condition to produce inlet velocities which convincingly adapt to complex inlet geometries is highlighted with two specific examples. Copyright © 2009 John Wiley & Sons, Ltd.