Comparison of different approaches to the calculation of chemically nonequilibrium flow with allowance for vibrational relaxation

Chemically nonequilibrium flows with allowance for vibrational relaxation are investigated numerically within the framework of the hypersonic viscous shock layer equations with reference to the example of the flow in the neighborhood of the critical line of the “Buran” orbital vehicle in its motion along a re-entry trajectory. It is found that the vibrational temperatures of the molecular components differ markedly. The distinctive feature of the model in question, as compared with a model with one average vibrational temperature, is the stronger effect on the flow characteristics over the thermally stressed part of the trajectory. The models proposed in the literature for dissociation from an effective vibrational level are compared with the model for dissociation with a certain probability from all the vibrational levels. It is shown that the use of an approximation of the total dissociation constant as a function of translational temperature only may lead to a considerable variation from the results of calculations with allowance for vibrational relaxation on the basis of the equilibrium dissociation rate constant. Moscow. Translated from Izvestiya Rossiiskoi Akademii Nauk, Mekhanika Zhidkosti i Gaza, No. 2, pp. 138–146, March–April, 1994.     

Nonequilibrium viscous shock layer on blunt cones

Some results are given of the numerical investigation into the parameters of the nonequilibrium flow of air in a viscous shock layer in the case of blunt circular cones at zero angle of attack; they are also compared with experimental data obtained during re-entry of ballistic objects into the Earth's atmosphere. The calculations were made with allowance for the nonequilibrium processes of dissociation and ionization, and also vibrational relaxation. The influence of viscosity, heat conduction, and diffusion is taken into account in the complete shock layer. The conditions on the shock wave are posed with allowance for its finite thickness. The characteristic profiles of the velocity, temperature, and electron concentration in the shock layer are given. Good agreement is obtained between the calculated and experimental data on the level and the profiles of the electron concentration. The parameters of the shock layer were determined by a method that is a natural extension of the numerical method of [1] to the case of nonequilibrium flow in a viscous shock layer. Because of this, only the main differences of the method when applied to the calculation of nonequilibrium flows of a multicomponent mixture such as dissociated and ionized air are described.Translated from Izvestiya Akademii Nauk SSSR, Mekhanika Zhidkosti i Gaza, No. 6, pp. 15–20, November–December, 1979.     

高超声速三维热化学非平衡流场的数值模拟

对三维高超声速热化学非平衡流场进行数值模拟,采用双温度热化学非平衡、11组元空气模型,考虑振动-离解耦合．差分格式采用沈清博士提出的“迎风型NND”格式,用熵修正方法消除了高超声速流数值模拟中的“carbuncle现象”．与LU-SGS方法结合,提高了单步计算效率和收敛性．数值模拟结果与文献结果进行了对比,并在弹道靶中进行了钢质圆球的弓形激波位置实验验证．计算结果与文献、实验的对比说明,三维热化学非平衡流计算程序可以精确地捕捉到强弓形激波,得到合理的空气动力系数．     

凝聚态物质振动-平动能量弛豫过程的分子动力学模拟

本文利用分子动力学计算机模拟方法,研究了稠密态双原子分子振动-平动弛豫速率与分子离解能、密度和温度的关系。发现振动弛豫速率随着分子离解能的增高而下降。这一现象与由光谱数据得到的结果是一致的。它可以用振动频率的下降来解释;分子振动弛豫速率随密度增大而加快,在我们所作的范围内,似乎看不到弛豫速率与温度有关。     

Revised model coefficients for vibrational relaxation in a nitrogen–oxygen gas mixture

A numerical investigation of thermal non-equilibrium flows requires species specific relaxation rates, which are often calculated using the Landau–Teller model. This model requires the determination of collision specific relaxation times, which can be computed using Millikan and White’s empirical formula. The coefficients used in this formula for each specific collision pair form a set of coefficients, which are assessed here. The focus of the investigation lies on their performance in hypersonic low-temperature (300–2,500?K) flows that occur at shock-tunnel nozzle exits or in supersonic combustion ramjets (scramjets) before combustion. Two experimental validation cases are chosen; a shock-tunnel nozzle and a sharp cone in hypersonic cross-flow experiment. A comparison of the experimentally measured vibrational temperatures at the nozzle exit against numerical data shows large discrepancies for two commonly used coefficient sets. A revised set of coefficients is proposed that greatly improves the agreement between the numerical and experimental results. Furthermore, the numerically generated shock shape over the sharp cone using the revised set of coefficients correlates well with the experimental measurements.     

Nonequilibrium vibration-dissociation phenomena behind a propagating shock wave: Vibrational population calculation

An analysis of nonequilibrium phenomena behind a plane shock is presented concerning the vibrational relaxation and the dissociation of a pure diatomic gas. In the first part, the temperature range is 600 K–2500 K and the dissociation processes are neglected. The population of each vibrational level is computed by solving relaxation and conservation equations. The relaxation process is described by the master equations of each vibrational level. The vibrational transition probabilities appearing in the relaxation equations are calculated analytically and take into account the anharmonicity of molecular vibration and the potential angular dependence. The populations obtained are compared to those calculated using a Treanor model and to those calculated with a nonequilibrium Boltzmann distribution. For moderately high levels significant differences may be observed. The importance of the V-V process is found to be weak for the transitions involving the lowest levels. In the second part, the temperature range is 2500 K–5500K and the dissociation process is taken into account as well as the gas dynamic behavior which did not appear in several recent works. The kinetic equations are transformed to obtain a first order differential system and the resolution of such a system coupled with the conservation equations leads to the population of each vibrational level. The vibrational transition probabilities associated with the atom-molecule interaction are deduced from the cross section calculation used in the first part. The bound-free transition probabilities are obtained, following Marrone and Treanor, assuming that dissociation must occur preferentially from the higher vibrational states: the Marrone and Treanor probability model is extended and employed with an anharmonic oscillator. In the present investigation, behind the shock wave, the evolution of the population distribution expressed as a function of the distance is not monotonous: a lag time appears as shown experimentally in previous works for the macroscopic parameters. For moderately high levels the influence of the anharmonicity and those of the V-V processes appear significant and strongly related. In a general way, in both temperature ranges investigated, the V-V processes reduce the effects of the T-V transfer. Finally the influence of thecharacteristic probability temperature U of Marrone and Treanor is analyzed and a method of determination of local varying U is proposed.     

Three-Dimensional Thermochemically Nonequilibrium Viscous Gas Flows in the Neighborhood of Blunt Bodies

The parameters of the flow in the neighborhood of blunt bodies are investigated within the framework of the parabolized viscous shock layer model under Earth's atmosphere entry conditions for flow at angles of attack and slip. The investigation is carried out with allowance for thermal and chemical flow nonequilibrium, multicomponent diffusion, and heterogeneous catalytic reactions. The mutual influence of exchange reactions and molecular vibrational relaxation is taken into account, together with the vibrational-dissociative interaction. The effect of the flow nonequilibrium on the thermal and mechanical loadings is analyzed for the windward surface of triaxial ellipsoids.     

Rotation-vibration-dissociation interaction in a multicomponent nonequilibrium viscous shock layer

A new, simple and physically adequate method of calculating vibrationally nonequilibrium dissociation constants is proposed on the basis of a dissociation model which takes into account the equilibrium excitation of the rotational degrees of freedom of the molecules and the nonequilibrium excitation of vibrational quantum states. This rotation-vibration-dissociation interaction model contains only the indeterminacy associated with the indeterminacy of the experimental data on the interaction potentials and the collision cross sections of the components. In the case of thermodynamic equilibrium the model gives values of the dissociation constants close to those generally accepted. The use of this model in multicomponent nonequilibrium total viscous shock layer calculations gives values for the shock detachment distance within 5% of the experimental values. The indeterminacy in the values of the vibrational energy lost by air molecules during dissociation and recovered during recombination does not lead to serious errors in the macrocharacteristics of the flow. The nonequilibrium excitation of vibrational degrees of freedom proves to be not so important in computing the macrocharacteristics of the flow as previously assumed and the existing algorithms for calculating chemically nonequilibrium flows on the assumption of thermodynamic equilibrium can be used with satisfactory accuracy for calculating the values of the heat flux, the position of the shock wave, and the temperature and pressure in the shock layer for partially dissociated and ionized air.Moscow. Translated from Izvestiya Rossiiskoi Akademii Nauk, Mekhanika Zhidkosti i Gaza, No. 6, pp. 166–180, November–December, 1994.     

Effect of vibrational relaxation of molecules on dissociating air characteristics behind a strong shock front

Molecular vibrational relaxation has a considerable effect on the dissociation rate in a gas consisting of molecules of a single type [1]. In gas mixtures such as air, vibrational relaxation also affects the other reaction rates, which may be important in solving several problems of hypersonic aerodynamics. This is due to the fact that in air at temperatures above 5000° the vibrational excitation of nitrogen molecules and the dissociation of oxygen molecules proceed almost simultaneously. We study the effect of vibrational relaxation on the conditions behind a strong shock front.     

高温非平衡流动中的氧分子振动态精细分析

高超声速流动在头激波压缩后常处于高 温条件下的热化学非平衡状态. 本文采用态-态方法和双温度模型计算分析了一维正激波后和高超声速钝体绕流驻点线上的氧气热化学非平衡流动. 态-态方法将氧气的每个振动能级当成独立的组分,通过耦合 Euler 方程或驻点线上的降维 Navier-Stokes 方程,数值求解得 到了高温流动中的精细热化学非平衡状态. 而双温度模型假设氧气的振动能级服从 Boltzmann 分布,通过求解振动能方程得到振动温度. 一维正激波后热化学松弛过程的计算结果表明,态-态计算预测的温度分布和氧原子浓度分布较好地吻合了文 献中的实验结果,而经典的双温度模型的预测结果误差较大,且不同双温度模型的计算结果比较发散. 态-态方法详细地给出了所有振动能级的变化过程. 无论是正激波还是脱体激波后的流场,都是高振动能级首先得到激发;但是数密度大的低振动能级先达到热平衡,而高能级 分子要经过很长距离后才能达到热平衡. 在驻点附近,复合反应生成的氧气分子处于高振动能级,导致高振动能级分子数密度显著高于平衡分布. 计算还发现,经典双温度模型的离解反应速率明显偏离态-态计算结果,无法准确体现振动离解耦合效应对离解反应 速率的影响,但是 Park 双温度模型将离解失去的振动能取为 0.3$\sim 高超声速流动在头激波压缩后常处于高 温条件下的热化学非平衡状态. 本文采用态-态方法和双温度模型计算分析了一维正激波后和高超声速钝体绕流驻点线上的氧气热化学非平衡流动. 态-态方法将氧气的每个振动能级当成独立的组分,通过耦合 Euler 方程或驻点线上的降维 Navier-Stokes 方程,数值求解得 到了高温流动中的精细热化学非平衡状态. 而双温度模型假设氧气的振动能级服从 Boltzmann 分布,通过求解振动能方程得到振动温度. 一维正激波后热化学松弛过程的计算结果表明,态-态计算预测的温度分布和氧原子浓度分布较好地吻合了文 献中的实验结果,而经典的双温度模型的预测结果误差较大,且不同双温度模型的计算结果比较发散. 态-态方法详细地给出了所有振动能级的变化过程. 无论是正激波还是脱体激波后的流场,都是高振动能级首先得到激发;但是数密度大的低振动能级先达到热平衡,而高能级 分子要经过很长距离后才能达到热平衡. 在驻点附近,复合反应生成的氧气分子处于高振动能级,导致高振动能级分子数密度显著高于平衡分布. 计算还发现,经典双温度模型的离解反应速率明显偏离态-态计算结果,无法准确体现振动离解耦合效应对离解反应 速率的影响,但是 Park 双温度模型将离解失去的振动能取为 0.3$\sim $0.5 倍分子离解能是比较合理的.     

Characteristic features of boundary-layers in vibration–dissociation non-equilibrium

The interaction between vibrational excitation and chemical reactions in high-temperature flows is examined through an example of a typical boundary-layer, i.e. the thermal layer generated by a shock wave reflecting at the end-wall of a shock-tube. During the development of this boundary-layer in space and time, particular features are pointed out, like the existence of a freezing zone close to the wall, responsible of dissociation rate constants remaining significant in this zone where the translational temperature is decreasing. The catalytic role of the wall is also examined and its influence is important on the vibrational temperature profiles and therefore on the rate constants themselves.     

Experimental and numerical studies of rotational relaxation behind a strong shock wave in air

This paper describes the experimental and numerical investigations of unknown characteristics of the rotational nonequilibrium phenomena behind a strong shock wave in air. Experiments were carried out using a piston-driven shock tube with helium as driving gas and air as driven (test) gas, operated as a two-stage shock tube. In the experiments, emission spectra of NO were measured to evaluate the rotational temperature behind a strong shock wave. The numerical calculations use the computational code for the thermal and chemical nonequilibrium flow behind a strong shock wave developed by the present author's group, where 11 chemical species (N, O, NO, N, O, N, O, NO, N, O, e) and 48 chemical reactions of high-temperature air are considered. The thermal nonequilibrium is expressed by introducing an 8 temperature model composed of translational temperature, rotational and vibrational temperatures for N, O, NO, and electron temperature. The coupling of a rotation, vibration and dissociation (CRVD) model was incorporated to take sufficiently into account the rotational nonequilibrium. The calculations were conducted for the same conditions as the experimental ones. From the calculated flow properties, emission spectra were re-constructed using the code for computing spectra of high temperature air “SPRADIAN”. Furthermore, rotational and vibrational temperatures of NO (0,1) were determined from a curve fitting method and compared with the computed results. Received 12 September 2001 / Accepted 18 February 2002     

Numerical prediction of turbulent flows using Reynolds‐averaged Navier–Stokes and large‐eddy simulation with uncertain inflow conditions

Numerous comparisons between Reynolds‐averaged Navier–Stokes (RANS) and large‐eddy simulation (LES) modeling have already been performed for a large variety of turbulent flows in the context of fully deterministic flows, that is, with fixed flow and model parameters. More recently, RANS and LES have been separately assessed in conjunction with stochastic flow and/or model parameters. The present paper performs a comparison of the RANS k ? ε model and the LES dynamic Smagorinsky model for turbulent flow in a pipe geometry subject to uncertain inflow conditions. The influence of the experimental uncertainties on the computed flow is analyzed using a non‐intrusive polynomial chaos approach for two flow configurations (with or without swirl). Measured quantities including an estimation of the measurement error are then compared with the statistical representation (mean value and variance) of their RANS and LES numerical approximations in order to check whether experiment/simulation discrepancies can be explained within the uncertainty inherent to the studied configuration. The statistics of the RANS prediction are found in poor agreement with experimental results when the flow is characterized by a strong swirl, whereas the computationally more expensive LES prediction remains statistically well inside the measurement intervals for the key flow quantities.Copyright © 2012 John Wiley & Sons, Ltd.     

Comparison of different models for non-equilibrium CO2 flows in a shock layer near a blunt body

The paper presents results of a numerical simulation of a supersonic two-dimensional (2D) viscous flow containing CO₂ molecules near a spacecraft entering the Mars atmosphere. The gas–dynamic equations in the shock layer are coupled to the equations of non-equilibrium vibrational and chemical kinetics in the five-component mixture CO₂/CO/O₂/C/O. Transport and relaxation processes in the flow are studied on the basis of the rigorous kinetic theory methods; the developed transport algorithms are incorporated in the numerical scheme. The influence of the vibrational excitation of CO₂ and chemical reactions on the gas flow parameters and heat transfer is analyzed. The obtained results are compared with those found using two simplified models based on the two-temperature and one-temperature vibrational distributions in CO₂. The accuracy of the simplified models and the limits of their validity within the shock layer are evaluated. The effect of bulk viscosity in a flow near a re-entry body is discussed. The role of different diffusion processes, chemical reactions, and surface catalytic properties in a flow of the considered mixture in the shock layer is estimated.     

Experimental investigation of CO vibrational deactivation in a supersonic cooling gas flow

Abstract. The vibrational relaxation time of CO molecules at collisions with H atoms was measured in shock tube experiments by means of the CARS-spectroscopy method. The measurements of the CO vibrational temperature at gas temperatures of 1800–3000 K were performed in a supersonic cooling gas flow. The gas was heated behind the incident and reflected shock wave and then flowed out of a wedge-shaped nozzle. H atoms were generated in the reflected shock wave because of dissociation of H and HO admixtures. The extremely high efficiency of H atoms in CO vibrational deactivation was confirmed. Received 1 February 2000 / Accepted 20 February 2000     

Model of the physico-chemical kinetics behind the front of a very intense shock wave in air

A model of the physico-chemical kinetics of the reactions taking place behind the front of an intense shock wave propagating in air with a speed of 9–14 km/s is proposed. The problem of describing the chemical reactions, namely, molecular dissociation and exchange reactions involving vibrationally excited molecules in the absence of vibrational equilibrium, is solved. The vital role of the vibrational excitation delay in the dissociation of oxygen and nitrogen is established. The rate of the exchange reaction between nitrogen molecules and oxygen atoms in the shock wave depends only slightly on the vibrational excitation level. It is demonstrated that the rate constants for thermally nonequilibrium dissociation reactions can be represented within the framework of the one-temperature approximation at constant vibrational temperatures of the dissociating species satisfying quasi-stationary conditions.Moscow. Translated from Izvestiya Rossiiskoi Akademii Nauk, Mekhanika Zhidkosti i Gaza, No. 2, pp. 169–182, March–April, 1995.     

A model for the flow of solid particles in gases

The flow of solid particles in air streams involves a great deal of variables and complex phenomena, difficult to analyse. In practice the flow quantities in gas-solid flows are predicted by the use of empirical correlations of data or semi-empirical methods. The predictive power of these methods varies substantially between different systems. This paper presents an analytical approach to the subject of gas-solid flows, based on a turbulent model. The mixture is modeled as a variable density fluid flowing in a duct; the equations for the Reynolds stress incorporate the variation of velocity and density together, and yield the velocity profile of the flow and average quantities of interest such as the mass flux, the friction factor, the average density and average areas occupied by each phase. The predicted values for the friction factor are compared with known correlations emanating from experimental data. It is found that there is a very good agreement between the predicted values and the experimental correlations.     

Monte Carlo analysis of dissociation and recombination behind strong shock waves in nitrogen

Computations are presented for the relaxation zone behind strong, one-dimensional shock waves in nitrogen. The analysis is performed with the direct simulation Monte Carlo method (DSMC). The DSMC code is vectorized for efficient use on a supercomputer. The code simulates translational, rotational and vibrational energy exchange and dissociative and recombinative chemical reactions. A new model is proposed for the treatment of three body recombination collisions in the DSMC technique which usually simulates binary collision events. The new model represents improvement over previous models in that it can be employed with a large range of chemical rate data, does not introduce into the flow field troublesome pairs of atoms which may recombine upon further collision (pseudo-particles) and is compatible with the vectorized code. The computational results are compared with existing experimental data. It is shown that the derivation of chemical rate coefficients must account for the degree of vibrational nonequilibrium in the flow. A nonequilibrium chemistry model is employed together with equilibrium rate data to compute successfully the flow in several different nitrogen shock waves.This article was processed using Springer-Verlag T_EX Shock Waves macro package 1990.     

A model for tracking inertial particles in a lattice Boltzmann turbulent flow simulation

A computationally inexpensive model for tracking inertial particles through a turbulent flow is presented and applied to the turbulent flow through a square duct having a friction Reynolds number of Re_τ = 300. Prior to introducing particles into the model, the flow is simulated using a lattice Boltzmann computation, which is allowed to evolve until a steady state turbulent flow is achieved. A snapshot of the flow is then stored, and the trajectories of particles are computed through the flow domain under the influence of this static probability field. Although the flow is not computationally evolving during the particle tracking simulation, the local velocity is obtained stochastically from the local probability function, thus allowing the dynamics of the turbulent flow to be resolved from the point of view of the suspended particles. Particle inertia is modeled by using a relaxation parameter based on the particle Stokes number that allows for a particle velocity history to be incorporated during each time step. Wall deposition rates and deposition patterns are obtained and exhibit a high level of agreement with previously obtained DNS computational results and experimental results for a wide range of particle inertia. These results suggest that accurate particle tracking through complex turbulent flows may be feasible given a suitable probability field, such as one obtained from a lattice Boltzmann simulation. This in turn presents a new paradigm for the rapid acquisition of particle transport statistics without the need for concurrent computations of fluid flow evolution.