ON THE INFLUENCE OF THE CHOICE OF TRANSPORT AND CHEMICAL MODELS FOR NON-EQUILIBRIUM HYPERSONIC FLOW SIMULATIONS

SUMMARY

The influence of the choice of transport and chemical models on the numerical simulation of hypersonic flows in chemical non-equilibrium is investigated. A coupled Euler/boundary layer method is employed, which facilitates the incorporation of different models and simplifies the calculation of the resulting flowfields. By considering hypersonic flows with different freestream conditions, it is shown that for flows dominated by chemical reactions, the computed flowfields can be sensitive to the choice of model. This sensitivity must be taken into account when defining test cases for the validation of numerical simulations of hypersonic re-entry flows.     

A physical-mathematical model describing the interface and transport kinetic properties fo a liquid-vapour system in non-equilibrium conditions

Summary This paper deals with a physical model, based on the analysis of the physical properties of liquid surfaces and on the kinetic theory of gases and liquids, which gives a detailed picture, on a molecular scale, of the phase-transition and transport phenomena at the interface between liquid and vapour. Some numerical calculations relating to water-vapour systems and comparisons with experimental results have been performed.

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Sommario Nel presente lavoro è proposto un modello fisico, basato sulla teoria cinetica dei liquidi e dei gas e su alcune proprietà delle superfici liquide, il quale descrive, a scala molecolare, i fenomeni di trasporto di massa ed energia, con cambiamento di fase, all'interfaccia fra una superficie liquida in presenza di gasvapore. Sono stati effettuati calcoli numerici e confronti con risultati sperimentali.

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Work performed under the auspices of the National Research Council (C.N.R. Gruppo nazionale per la Fisica Matematica) and presented at the 57 Euromech Colloquim on Rarefied Gas Dynamics (Glasgow 19-3-75).     

Wall-Resolved Large Eddy Simulations of the Transient Turbulent Fluid Mixing in a Closed System Replicating a Pressurized Thermal Shock

The isothermal mixing of a heavy and a light liquid of different physical properties is numerically investigated by means of Large Eddy Simulations. The validation is based on experimental data held in a system reproducing various components of a pressurized water nuclear reactor, during a scenario of cold water injection at a low Atwood number of 0.05. The flow has two distinct stages: first a buoyancy-driven phase is characterized by a fluid front development in the cold leg and gives rise to Kelvin–Helmholtz whorls under the action of density changes. Then, the heavy liquid discharges into the downcomer filled with light liquid, which causes a turbulent mixing. These phenomena are analyzed through a single-phase approach where the density of the working fluid is either variable or modeled by the Boussinesq approximation. The influence of grid refinement is deeply examined, which shows that the mesh convergence is well achieved for the main flow quantities, unlike the low-magnitude spanwise components. Overall, the numerical solutions are found to reproduce the experimental measurements with a fair accuracy for both physical models used. These latter exhibit similar trends, due to the small density difference under consideration. The predictions in the downcomer appear to be more challenging owing to a strongest turbulence than in the cold leg, some flow features being not properly captured. However, the experimental data in the downcomer are found to be incomplete and somewhat dubious for a strict validation of the numerical simulations. Lastly, the flow distribution in the dowcomer is investigated, providing further insight on the mixing process.

     

一种考虑界面相物性影响的界面单元法

界面是由复杂的界面相简化而成的,界面破坏实际是界面相材料的破坏。数值计算为了方便,如经典模型和内聚力模型等,都把很薄的界面相作无厚度化处理。导致只能考虑界面的面力,而无法考虑界面相内的应力(平行于界面方向的应力)。使界面失效准则先天性地排除了界面相内部应力的影响,从界面相材料失效机理的角度来看这是不够严谨的。本文将界面相材料等效为一种弹性连续体,由界面本构关系推导得到了一种新的界面单元。该单元具有界面参数易确定、对界面相物性可以进行等效描述等优点。通过商用有限元软件ABAQUS和用户子程序UEL实现了数值分析,并与直接物理模型的数值模拟结果进行对比,证明了本方法的简便及准确性。通过对不同界面相厚度结构的进一步分析,探讨了本文方法的可行范围。     

Analysis of Damage and Failure in Anisotropic Ductile Metals Based on Biaxial Experiments with the H-Specimen

Background

Dependence of strength and failure behavior of anisotropic ductile metals on loading direction and on stress state has been indicated by many experiments. To realistically predict safety and lifetime of structures these effects must be taken into account in material models and numerical analysis.

Objective

The influence of stress state and loading direction on damage and failure behavior of the anisotropic aluminum alloy EN AW-2017A is investigated.

Methods

New biaxial experiments and numerical simulations have been performed with the H-specimen under different load ratios. Digital image correlation shows evolution of strain fields and scanning electron microscopy is used to visualize failure modes on fracture surfaces. Corresponding numerical studies predict stress states to explain damage and fracture processes on the micro-scale.

Results

The stress state, the load ratio and the loading direction with respect to the principal axes of anisotropy affect the width and orientation of localized strain fields and the formation of damage mechanisms and fracture modes at the micro-level.

Conclusions

The enhanced experimental program with biaxial tests considering different loading directions and load ratios is suggested for characterization of anisotropic metals.

     

Development of Chemistry Coordinate Mapping Approach for Turbulent Partially Premixed Combustion

Direct numerical simulation (DNS) coupling with chemistry coordinate mapping (CCM) is presented to simulate flame propagation and auto-ignition in a partially premixed syngas/air mixture. In the CCM approach, the physical domain is mapped into a low dimensional phase space with a few thermodynamic variables as the independent variables. The integration of the chemical reaction rates and heat release rate are done on the grid in the phase space. Previously we showed that for premixed mixtures, two variables temperature and specific element mass fraction of H atom, can be sufficient to construct the phase space for a satisfactory mapping. However, for partially premixed combustion mode, a third phase space variable is required to map the physical cell into the phase space. It is shown that scalar dissipation rate of the element mass ratio of H atom can be used as the third dimension of the phase space. An investigation is carried out on the behavior of CCM and the choice over the element on which the local element mass ratio should be based. Mapping error in the CCM is investigated. It is shown that if the element mass ratio is based on the element involved in the most diffusive molecules, the error of the mapping can approach zero when the grid in the phase space is refined. To validate the CCM approach the results of DNS coupled with CCM (DNS-CCM) are compared with full DNS that integrates the chemical reaction rates and heat release rate directly in physical space. Good agreement between the results from DNS and DNS-CCM is obtained while the computational time is reduced at least by 70 %.     

Mechanical deformations of carbon nanorings: a study by molecular dynamics and nonlocal continuum mechanics

Understanding of the elastic deformation behaviours of recently synthesised carbon nanorings (CNRs) is crucial in guiding their future applications, because the strain engineering provides an efficient means to modify their physical and chemical properties. In this paper, by using molecular dynamics simulations and nonlocal continuum mechanics models, we study the elastic deformations of CNRs with three different molecular structures, i.e., cycloparaphenylenes (CPPs), [4]cyclochrysenylenes and cyclacenes. Our results show that, compared to other two types of CNRs, CPPs have the smallest mechanical stiffness, which is attributed to the influence of numerous weak connecting carbon–carbon bonds existing between their component benzene rings. In addition to the molecular structure, the elastic deformation behaviours of CNRs are also found to strongly depend on the size. Specifically, the compressive stiffness of CNRs is found to increase as their size (radius) decreases. Meanwhile, the size reduction of CNRs can trigger the anisotropy of their compressive stiffness and can also aggravate the influence of small-scale effects on their elastic deformation behaviours, which can significantly reduce the compressive stiffness.

     

三维对流问题的拟协调六面体单元解法

寻找一种高精度的空间单元插值模式是数值求解三维对流问题的关键。在前人研究的基础上,探讨了一种任意空间六面体的拟协凋单元,保证节点上的物理量函数及其一阶导数连续。算例表明,该方法具有良好的计算稳定性和低数值阻尼的优点,且计算工作量大大小于协调单元法,有利于推广应用于对流扩散方程的数值求解。     

Influence of the spatial resolution on fine-scale features in DNS of turbulence generated by a single square grid

We focus in this paper on the effect of the resolution of direct numerical simulations (DNS) on the spatio-temporal development of the turbulence downstream of a single square grid. The aims of this study are to validate our numerical approach by comparing experimental and numerical one-point statistics downstream of a single square grid and then investigate how the resolution is impacting the dynamics of the flow. In particular, using the Q–R diagram, we focus on the interaction between the strain-rate and rotation tensors, the symmetric and skew-symmetric parts of the velocity gradient tensor, respectively. We first show good agreement between our simulations and hot-wire experiment for one-point statistics on the centreline of the single square grid. Then, by analysing the shape of the Q–R diagram for various streamwise locations, we evaluate the ability of under-resolved DNS to capture the main features of the turbulence downstream of the single square grid.     

The influence of strong crosswinds on safety of different types of road vehicles

Strong crosswinds have a great influence on the safety of road vehicles. Different vehicle types may have different behavior under strong crosswinds, thereby leading to different dominant accident modes and accident risks. In order to compare the crosswind stability of road vehicles, a probabilistic method based on reliability analysis has been applied in this paper. The crosswind is simulated as a stochastic gust model with nonstationary wind turbulence. The vehicles are classified into several categories. For each vehicle type, a worst case vehicle model and the corresponding aerodynamic coefficients have been identified. Dominant accident modes and failure probabilities have been computed and are compared. The influence of road conditions (dry/wet) and wind directions on the crosswind stability has been taken investigated. The proposed model makes it possible to compare the effect of crosswind on different vehicle types based on a risk analysis.

     

基于分子平均自由程的热流计算壁面网格准则

面向壁面热流Navier-Stokes方程数值计算的应用, 研究了壁面法向网格尺度问题.从气体分子物理学角度, 对壁面热流进行了微观统计分析,指出壁面热流与气体分子平均自由程之间的内在联系是壁面法向网格尺度存在最优下限的原因. 据此建立了一个新的壁面法向网格尺度准则, 即MFP准则.该准则简单、实用, 具有清晰的热力学物理意义, 且只依赖于壁面局部参数. 并以多种对比算例验证了MFP准则的准确性和适用性.      

Modeling and analysis of time-dependent processes in a chemically reactive mixture

In this paper, we study the propagation of sound waves and the dynamics of local wave disturbances induced by spontaneous internal fluctuations in a reactive mixture. We consider a non-diffusive, non-heat conducting and non-viscous mixture described by an Eulerian set of evolution equations. The model is derived from the kinetic theory in a hydrodynamic regime of a fast chemical reaction. The reactive source terms are explicitly computed from the kinetic theory and are built in the model in a proper way. For both time-dependent problems, we first derive the appropriate dispersion relation, which retains the main effects of the chemical process, and then investigate the influence of the chemical reaction on the properties of interest in the problems studied here. We complete our study by developing a rather detailed analysis using the Hydrogen–Chlorine system as reference. Several numerical computations are included illustrating the behavior of the phase velocity and attenuation coefficient in a low-frequency regime and describing the spectrum of the eigenmodes in the small wavenumber limit.     

Solving Huxley equation using an improved PINN method

Although many effective methods for solving partial differential equations (PDEs) have been proposed, there is no universal method that can solve all PDEs. Therefore, solving partial differential equations has always been a difficult problem in mathematics, such as deep neural network (DNN). In recent years, a method of embedding some basic physical laws into traditional neural networks has been proposed to reveal the dynamic behavior of equations directly from space-time data [i.e., physics-informed neural network (PINN)]. Based on the above, an improved deep learning method to recover the new soliton solution of Huxley equation has been proposed in this paper. As far as we know, this is the first time that we have used an improved method to study the numerical solution of the Huxley equation. In order to illustrate the advantages of the improved method, we use the same network depth, the same hidden layer and neurons contained in the hidden layer, and the same training sample points. We analyze the dynamic behavior and error of Huxley’s exact solution and the new soliton solution and give vivid graphs and detailed analysis. Numerical results show that the improved algorithm can use fewer sample points to reconstruct the exact solution of the Huxley equation with faster convergence speed and better simulation effect.

     

The Effective Permeability of Cracks and Interfaces in Porous Media

The presence of interfaces in fluid/solid biphasic media is known to strongly influence their behavior both in terms of solid deformation and fluids flow. Mathematical models have traditionally represented these interfaces as lines of no-thickness and whose behavior is given in terms of effective permeabilities whose physical meaning is often disconnected to the microscopic nature of the interface. This article aims to reconcile macroscopic and microscopic interface representations by investigating how the nature of microscopic flows and pressures in the interface can be used to explain its macroscopic behavior. By invoking a proper thickness average operation, we derive an closed form expression that relates the effective interfaces permeabilities to its microscopic properties. In particular, we find that the effective interface permeabilities are strongly influenced by three factors: the ratio of bulk and interface permeabilities, the fluid viscosity, and the physical thickness of the interface.

     

Expected escape times from attractor basins due to low intensity noise

In this paper, a numerical approach is described to estimate escape times from attractor basins when a dynamical system is subjected to noise or stochastic perturbations. Noise can affect nonlinear system response by driving solution trajectories to different attractors. The changes in physical behavior can be observed as amplitude and phase change of periodic oscillations, initiation or annihilation of chaotic motion, phase synchronization, and so on. Estimating probability of transitions from one attractor to another, and predicting escape times are essential for quantifying the effects of noise on the system response. In this paper, a numerical approach is outlined where probability transition maps are generated between grids. Then, these maps are iterated to find the probability distribution after long durations, wherein, a constant escape rate can be observed between basins. The constant escape rate is then used to estimate the average escape times. The approach is applicable to systems subjected to low-intensity stochastic disturbances and with long escape times, where Monte Carlo simulations are impractical. Escape times up to \(10^{13}\) periods are estimated without relying on computationally expensive computations.

     

质点积分守恒重映方法

针对大变形流体动力学数值计算中经常需要应用的网格重构与物理量重映技术,提出了一种逻辑简单的质点积分守恒重映方法。将旧网格细分为众多有体积的质点,并将旧网格的物理量分配到各个质点,新网格各守恒量的积分直接由落在新网格内的所有质点的物理量累加。建立了收敛速度极快的计算格式,采用的控制体很好地解决了速度的重映计算问题。分析了此守恒重映方法的收敛性与守恒性,研究了积分控制体对速度计算的影响。     

Soliton elastic interactions and dynamical analysis of a reduced integrable nonlinear Schrödinger system on a triangular-lattice ribbon

Under investigation in this paper is a discrete reduced integrable nonlinear Schrödinger system on a triangular-lattice ribbon, which may have some prospective applications in modern nanoribbon. First, we construct the infinitely many conservation laws and discrete N-fold Darboux transformation for this system based on its known Lax pair. Then bright–bright multi-soliton and breather solutions in terms of determinants are obtained by means of the resulting Darboux transformation. Moreover, we investigate soliton interactions through asymptotic analysis and analyze some important physical quantities such as amplitudes, wave numbers, wave widths, velocities, energies and initial phases. Finally, the dynamical evolution behaviors are discussed via numerical simulations. It is found that soliton interactions in this system are elastic, and their evolutions are stable against a small noise in a short period of time. Results obtained in this paper may have some prospective applications for understanding some physical phenomena.

     

An efficient 3D particle transport model for use in stratified flow

Random‐walk models are a versatile tool for modelling dispersion of both passive and active tracers in turbulent flow. The physical and mathematical foundations of stochastic Lagrangian models of turbulent diffusion have become more and more solid over the years. An important aspect of these types of models that has not received much attention is the behaviour of the particles near boundaries. Often, a simple stochastic, numerical scheme is used. Because turbulent mixing in the vertical direction is much more complicated than in the two horizontal directions, it is in the vertical direction that a simple numerical scheme, such as the Euler scheme, may cause problems. In this paper our main goal is the development of an efficient 3D particle transport model that can be used in stratified flow. For this type of situation the vertical direction is of special interest. First, a closer look is taken at some considerations that should be regarded when choosing a numerical scheme. Specifically schemes are investigated that can be used in the vertical direction, where the diffusion coefficient is varying in that direction. Experiments are performed regarding the accuracy of different numerical schemes in various situations. The behaviour of the particles near an impermeable layer interface is investigated. The stochastic Heun and Runge–Kutta schemes turn out to be very attractive for this type of model. For the simulation of the transport of various physical quantities, such as salinity, heat, silt, oxygen, or bacteria, different types of models are available. In this case we will take a closer look at the modelling of the transport of pollutants from point sources (either instantaneous or continuous transport). For this purpose a 3D particle transport model has been developed that is especially suited for stratified situations such as can be found in estuaries. The main idea is to use a simple numerical scheme for the horizontal directions and a higher‐order method for the vertical direction. The results play an important role in making specific choices for this type of particle transport model. Copyright © 2005 John Wiley & Sons, Ltd.     

Renormalization calculations of immiscible flow

Oil reservoir properties can vary over a wide range of length scales. Reservoir simulation of the fluid flow uses numerical grid blocks have typical lengths of hundreds of metres. We need to specify meaningful values to put into reservoir engineering calculations given the large number of heterogeneities that they have to encompass. This process of rescaling data results in the calculation of effective or pseudo rock properties. That is a property for use on the large scale incorporating the many heterogeneities measured on smaller scales.For single phase flow, a variety of techniques have been tried in the past. These range from very simple statistical estimates to detailed numerical simulation. Unfortunately, the simple estimates tend to be inaccurate in real applications and the numerical simulation can be computationally expensive if not impossible for very fine grid representations of the reservoir. Likewise, pseudorelative permeabilities are time consuming to generate and often inaccurate.Real-space renormalization is an alternative technique which has been found to be computationally efficient and accurate when applied to single-phase flow. This approach solves the problem regionally rather than trying to solve the whole problem in one simulation. The effective properties of small regions are first calculated and then placed on a coarse grid. The grid is further coarsened and the process repeated until a single effective property has been calculated. This has enabled calculation of effective permeability of extremely large grids to be performed, up to 540 million grid blocks in one application.This paper extends the renormalization technique to two-phase fluid flow and shows that the method is at least 100 times faster than conventional pseudoization techniques. We compare the results with high resolution numerical simulation and conventional pseudoization methods for three different permeability models. We show that renormalization is as accurate as the conventional methods when used to predict oil recovery from heterogeneous systems.