Efficient integration of stiff kinetics with phase change detection for reactive reservoir processes

We propose the use of implicit one-step Explicit Singly Diagonal Implicit Runge–Kutta (ESDIRK) methods for integration of the stiff kinetics in reactive, compositional and thermal processes that are solved using operator-splitting type approaches. To facilitate the algorithmic development we construct a virtual kinetic cell model. The model serves both as a tool for the development and testing of tailored solvers as well as a testbed for studying the interactions between chemical kinetics and phase behavior. As case study, two chemical kinetics models with 6 and 14 components, respectively, are implemented for in situ combustion, a thermal oil recovery process. Through benchmark studies using the 14 component reaction model the new ESDIRK solvers are shown to improve computational speed when compared to the widely used multi-step BDF methods DASSL and LSODE. Phase changes are known to cause convergence problems for the integration method. We propose an algorithm for detection and location of phase changes based on discrete event system theory. Experiments show that the algorithm improves the robustness of the integration process near phase boundaries by lowering the number convergence and error test failures by more than 50% compared to direct integration without the new algorithm.     

Two-dimensional stability of the combustion of condensed systems

The question of the combustion stability of condensed systems relative to curvature of the front is investigated in a linear approximation. Two of the simplest combustion models are examined, a gasless system and a model of flameless combustion of a solid fuel. In the first case, the combustion products are condensed, just as are the initial materials, and in the second the solid fuel is converted into a gas in which no chemical reactions occur. Boundaries of the stability of the stationary combustion mode are found. It is shown that gasless systems are less stable with respect to two-dimensional perturbations than to one-dimensional perturbations. For the flameless combustion model the result depends on the relationship between the thermophysical constants of the initial material and the products. The question of the influence of heat emission on the one-dimensional stability of the gasless composites is considered. An increase in the heat emission diminishes the stable combustion region, where a one-dimensional instability originates earlier than collapse of combustion occurs because of strong heat emission to the wall.Translated from Zhurnal Prikladnoi Mekhaniki i Tekhnicheskoi Fiziki, No. 5, pp. 51–59, September–October, 1971.     

Comparison of the standard Euler-Euler and hybrid Euler-Lagrange approaches for modeling particle transport in a pilot-scale circulating fluidized bed

Particle transport phenomena in small-scale circulating fiuidized beds （CFB） can be simulated using the Euler-Euler, discrete element method, and Euler-Lagrange approaches. In this work, a hybrid Euler-Lagrange model known as the dense discrete phase model （DDPM）, which has common roots with the multiphase particle-in-cell model, was applied in simulating particle transport within a mid-sized experimental CFB facility. Implementation of the DDPM into the commercial ANSYS Fluent CFD package is relatively young in comparison with the granular Eulerian model. For that reason, validation of the DDPM approach against experimental data is still required and is addressed in this paper. Additional difficulties encountered in modeling fluidization processes are connected with long calculation times. To reduce times, the complete boiler models are simplified to include just the combustion chamber. Such simplifications introduce errors in the predicted solid distribution in the boiler. To investigate the conse- quences of model reduction, simulations were made using the simplified and complete pilot geometries and compared with experimental data. All simulations were performed using the ANSYSFLUENT 14.0 package. A set of user defined functions were used in the hybrid DDPM and Euler-Euler approaches to recirculate solid particles.     

Heating zone dynamics in in situ combustion

The integrodifferential equation of the quasisteady regime of a moving in situ combustion front is obtained and its exact solution is constructed in a particular case; the possibility of the heat generated at the combustion front being projected into the region ahead of the front is analyzed and the heating zone dynamics in the reservoir and the surrounding rock are investigated. In a number of studies of in situ combustion it is assumed that an increase in the water-air factor or, what amounts to the same thing, an increase in convection velocity in the reservoir leads to the total transfer of the heat into the region ahead of the combustion front [1–3]. In [3] the area of the heating zone ahead of the combustion front was calculated in accordance with the Marx-Longenheim model [4]. Below, on the basis of exact solutions of model problems it is shown that in the case of quasisteady Newtonian heat transfer between the surrounding medium, when the latter is assumed to be a thermal reservoir, i.e., maintain a constant temperature, this projection of heat is possible if the convection velocity exceeds the velocity of the combustion front. In the case of unsteady heat transfer in accordance with the Leverrier model there is no total projection of heat into the region in question; in the steady-state regime a limited heating zone, proportional in depth to the square of the difference of the convection and combustion front velocities, is formed ahead of the front.Translated from Izvestiya Akademii Nauk SSSR, Mekhanika Zhidkosti i Gaza, No. 4, pp. 166–172, July–August, 1987.The author wishes to thank V. M. Entov for his valuable advice and useful discussions.     

A free boundary problem modeling thermal instabilities: Stability and bifurcation

In this paper, we analyze a simple free boundary model associated with solid combustion and some phase transition processes. There is strong evidence that this one-phase model captures all major features of dynamical behavior of more realistic (and complicated) combustion and phase transition models. The principal results concern the dynamical behavior of the model as a bifurcation parameter (which is related to the activation energy in the case of combustion) varies. We prove that the basic uniform front propagation is asymptotically stable against perturbations for the bifurcation parameter above the instability threshold and that a Hopf bifurcation takes place at the threshold value. Results of numerical simulations are presented which confirm that both supercritical and subcritical Hofp bifurcation may occur for physically reasonable nonlinear kinetic functions.     

Analysis of wet pressing of paper: the three-phase model. Part I: constant air density

In this study, we consider a one-dimensional three-phase model describing wet pressing of paper. Part I is devoted to the simplified case in which air is assumed incompressible. In Part II we drop this assumption. The model is formulated in terms of water saturation and void ratio and it uses a material coordinate to describe spatial dependence. It also involves cross or matching conditions between the wet paper and the felt. In mathematical terms, we end up with a coupled system of equations: a nonlinear diffusion equation and a first order hyperbolic equation. We present some analytical observations to explain the essential behaviour of the model and we carry out numerical experiments using an upwind and a front tracking method.     

碳氢燃料点火燃烧的简化化学反应动力学模型

基于``准稳态'方法建立了一套复杂化学反应动力学模型简化方法和相应的软件SPARCK. 并以3种典型的碳氢燃料------甲烷、乙烯和庚烷为研究对象，从甲烷点火燃烧的GRI2.11详 细基元反应动力学模型出发简化得出了包含14个组分10步总包反应形式的简化化学反应动 力学模型，从乙烯燃烧的51组分365详细基元反应模型出发简化得出了包含20个组分16 步总包反应形式的简化化学反应动力学模型，从庚烷点火燃烧的160组分1540详细基元反 应模型出发简化得出了包含26个组分22步总包反应形式的简化化学反应动力学模型. 通过 对典型激波管试验的结果对比可以看出：得到的简化反应动力学模型能较为有效地再现 详细基元反应模型的反应机理，具有较高的计算精度. 在工程计算中有较好的应用前景.     

An empirical model for the ignition of explosively dispersed aluminum particle clouds

An empirical model for the ignition of aluminum particle clouds is developed and applied to the study of particle ignition and combustion behavior resulting from explosive blast waves. This model incorporates both particle ignition time delay as well as cloud concentration effects on ignition. The total mass of aluminum that burns is found to depend on the model, with shorter ignition delay times resulting in increased burning of the cloud. After the Al particles ignite, a competition for oxidizer between the booster detonation products and Al ensues. A new mass-averaged ignition parameter is defined and is observed to serve as a useful parameter to compare cloud ignition behavior. Investigation of this variable reveals that both peak ignition as well as the time required to attain peak ignition, are sensitive to the model parameters. The peak degree of dissociation in the fireball is about 19 % and the associated energy can play a significant role on the dynamics of the problem. The peak degree of ionization is about 2.9 % and the energy associated with this is much lower than the other controlling factors. Overall, this study demonstrates that the new ignition model developed captures effects not included in other combustion models for the investigation of shock-induced ignition of aluminum particle clouds.     

Direct Numerical Simulations of Localised Forced Ignition in Turbulent Mixing Layers: The Effects of Mixture Fraction and Its Gradient

The effects of mixture fraction value ξ and the magnitude of its gradient |∇ξ| at the ignitor location on the localised forced ignition of turbulent mixing layers under decaying turbulence is studied based on three-dimensional compressible Direct Numerical Simulations (DNS) with simplified chemistry. The localised ignition is accounted for by a spatial Gaussian power distribution in the energy transport equation, which deposits energy over a prescribed period of time. In successful ignitions, it is observed that the flame shows a tribrachial structure. The reaction rate is found to be greater in the fuel rich side than in stoichiometric and fuel-lean mixtures. Placing the ignitor at a fuel-lean region may initiate ignition, but extinction may eventually occur if the diffusion of heat from the hot gas kernel overcomes the heat release due to combustion. It is demonstrated that ignition in the fuel lean region may fail for an energy input for which self-sustained combustion has been achieved in the cases of igniting at stoichiometric and fuel-rich locations. It is also found that the fuel reaction rate magnitude is negatively correlated with density-weighted scalar dissipation rate in the most reactive region. An increase in the initial mixture fraction gradient at the ignition centre for the ignitor placed at stoichiometric mixture decreases the spreading of the burned region along the stoichiometric mixture fraction isosurface. By contrast, the mass of the burned region increases with an increase in the initial mixture fraction gradient at the ignition location, as for a given ignition kernel size the thinner mixing layer includes more fuel-rich mixture, which eventually makes the overall burning rate greater than that compared to a thicker mixing layer where relatively a smaller amount of fuel-rich mixture is engulfed within the hot gas kernel. Submitted as a full-length article to Flow Turbulence and Combustion.     

A new description for dispersion

Chang and Slattery (1986) introduced a simplified model for dispersion that contains only two empirical parameters, both of which can be determined in one-dimensional experiments. The traditional model for dispersion (Nikolaevskii, 1959; Scheidegger, 1961; de Josselin de Jong and Bossen, 1961; Bear, 1961a; Peaceman, 1966; Bear, 1972) has three empirical parameters, two of which can be measured in one-dimensional experiments while the third, the transverse dispersivity, must be measured in experiments in which a two-dimensional concentration profile develops. For the common one-dimensional experiment in which the signs of the concentration gradient and of the velocity field are different, the simplified model and the traditional model give identical results. For a one-dimensional experiment in which the signs of the concentration gradient and of the velocity field are at least sometimes the same and for two- and three-dimensional flows, the simplified model of Chang and Slattery (1986) gives results that can differ from those predicted using the traditional model.Only the experimental data of Bear (1961b) and of Yule and Gardner (1978) are sufficiently complete to permit a comparison of the two models. Considering the quality of the experimental data, we can not distinguish between the predicted profiles based upon the simplified model and those based upon the traditional model.     

Large Eddy Simulation of Spark Ignition in a Gas Turbine Combustor

Ignition in an aircraft gas turbine combustion chamber is simulated using Large Eddy Simulation (LES) in conjunction with the filtered probability density function (pdf) equation approach, which is solved using the Eulerian stochastic field method. The LES-pdf methodology is used for both dispersed (liquid) and gas phases. The liquid phase is described using a Lagrangian formulation whilst an Eulerian approach is employed for the gas phase. The spark energy deposition was mimicked by a distributed energy source term added to the enthalpy equation. Unsuccessful and successful ignition sequences have been simulated and the results suggest that spark ‘size’ is an important parameter in the ignition of kerosene fuelled combustion chambers.     

Numerical Simulation of Delft-Jet-in-Hot-Coflow (DJHC) Flames Using the Eddy Dissipation Concept Model for Turbulence–Chemistry Interaction

In this paper, we report results of a numerical investigation of turbulent natural gas combustion for a jet in a coflow of lean combustion products in the Delft-Jet-in-Hot-Coflow (DJHC) burner which emulates MILD (Moderate and Intense Low Oxygen Dilution) combustion behavior. The focus is on assessing the performance of the Eddy Dissipation Concept (EDC) model in combination with two-equation turbulence models and chemical kinetic schemes for about 20 species (Correa mechanism and DRM19 mechanism) by comparing predictions with experimental measurements. We study two different flame conditions corresponding to two different oxygen levels (7.6% and 10.9% by mass) in the hot coflow, and for two jet Reynolds number (Re = 4,100 and Re = 8,800). The mean velocity and turbulent kinetic energy predicted by different turbulence models are in good agreement with data without exhibiting large differences among the model predictions. The realizable k-ε model exhibits better performance in the prediction of entrainment. The EDC combustion model predicts too early ignition leading to a peak in the radial mean temperature profile at too low axial distance. However the model correctly predicts the experimentally observed decreasing trend of lift-off height with jet Reynolds number. A detailed analysis of the mean reaction rate of the EDC model is made and as possible cause for the deviations between model predictions and experiments a low turbulent Reynolds number effect is identified. Using modified EDC model constants prediction of too early ignition can be avoided. The results are weakly sensitive to the sub-model for laminar viscosity and laminar diffusion fluxes.     

Modeling the pharmacokinetics of extended release pharmaceutical systems

The pharmacokinetic (PK) models predict the hematic concentration of drugs after the administration. In compartment modeling, the body is described by a set of interconnected “vessels” or “compartments”; the modeling consisting of transient mass balances. Usually the orally administered drugs were considered as immediately available: this cannot describe the administration of extended-release systems. In this work we added to the traditional compartment models the ability to account for a delay in administration, relating this delay to in vitro data. Firstly, the method was validated, applying the model to the dosage of nicotine by chewing-gum; the model was tuned by in vitro/in vivo data of drugs (divalproex-sodium and diltiazem) with medium-rate release kinetics, then it was applied in describing in vivo evolutions due to the assumption of fast- and slow-release systems. The model reveals itself predictive, the same of a Level A in vitro/in vivo correlation, but being physically based, it is preferable to a purely statistical method.     

Phase and Interfacial Tension Behavior of Certain Model Gas Condensates: Measurements and Modeling

This contribution reports on the phase and interfacial tension behavior of some model high-temperature–high-pressure gas condensates. On the one hand these types of gas condensate are becoming a subject of major interest for the oil industry, while on the other their phase and interfacial tension behavior have not been very well studied. For two different model gas condensates, both composed of the three n-alkanes, methane, butane, and decane, experimental results on their fluid phase behavior have been obtained in the temperature region 270 < T (K) < 490 and up to pressures as high as 24 MPa. Also, critical points of the two mixtures have been determined experimentally. Both mixtures show an extended retrograde region. Using the Peng–Robinson equation of state, the phase behavior of the two mixtures was modeled. In addition, the interfacial tension behavior of the model gas condensates was modeled. For that purpose, the Cahn–Hilliard theory was applied in combination with the Peng–Robinson equation of state. Satisfactory results were obtained.     

Large-Eddy Simulations of Spray a Flames Using Explicit Coupling of the Energy Equation with the FGM Database

This paper provides a numerical study on n-dodecane flames using Large-Eddy Simulations (LES) along with the Flamelet Generated Manifold (FGM) method for combustion modeling. The computational setup follows the Engine Combustion Network Spray A operating condition, which consists of a single-hole spray injection into a constant volume vessel. Herein we propose a novel approach for the coupling of the energy equation with the FGM database for spray combustion simulations. Namely, the energy equation is solved in terms of the sensible enthalpy, while the heat of combustion is calculated from the FGM database. This approach decreases the computational cost of the simulation because it does not require a precise computation of the entire composition of the mixture. The flamelet database is generated by simulating a series of counterflow diffusion flames with two popular chemical kinetics mechanisms for n-dodecane. Further, the secondary breakup of the droplet is taken into account by a recently developed modified version of the Taylor Analogy Breakup model. The numerical results show that the proposed methodology captures accurately the main characteristics of the reacting spray, such as mixture formation, ignition delay time, and flame lift-off. Additionally, it captures the “cool flame" between the flame lift-off and the injection nozzle. Overall, the simulations show differences between the two kinetics mechanisms regarding the ignition characteristics, while similar flame structures are observed once the flame is stabilised at the lift-off distance.

     

Investigation of Two-Fluid Methods for Large Eddy Simulation of Spray Combustion in Gas Turbines

An extension of the large eddy simulation (LES) technique to two-phase reacting flows, required to capture and predict the behavior of industrial burners, is presented. While most efforts reported in the literature to construct LES solvers for two-phase flow focus on Euler–Lagrange formulation, the present work explores a different solution (‘two-fluid’ approach) where an Eulerian formulation is used for the liquid phase and coupled with the LES solver of the gas phase. The equations used for each phase and the coupling terms are presented before describing validation in two simple cases which gather some of the specificities of real combustion chamber: (1) a one-dimensional laminar JP10/air flame and (2) a non-reacting swirled flow where solid particles disperse (Sommerfeld and Qiu, Int. J. Multiphase Flow 19(6):1093–1127, 1993). After these validations, the LES tool is applied to a realistic aircraft combustion chamber to study both a steady flame regime and an ignition sequence by a spark. Results bring new insights into the physics of these complex flames and demonstrate the capabilities of two-fluid LES.     

Mathematical Model of Coalbed Gas Flow with Klinkenberg Effects in Multi-Physical Fields and its Analytic Solution

The deep-mining coal seam impacted by high in situ stress, where Klinkenberg effects for gas flow were very obvious due to low gas permeability, could be regarded as a porous and tight gas-bearing media. Moreover, the Klinkenberg effects had a significant effect on gas flow behavior of deep-mining coal seam. Based on the gas flow properties of deep-mining coal seams affected by in situ stress field, geothermal temperature field and geo-electric field, a new mathematical model of coalbed gas flow, which reflected the impact of Klinkenberg effects on coalbed gas flow properties in multi-physical fields, was developed by establishing the flow equation, state equation, and continuity equation and content equation of coalbed gas. The analytic solution was derived for the model of one-dimensional steady coalbed gas flow with Klinkenberg effects affected by in situ stress field and geothermal temperature field, and a sensitivity analysis of its physical parameters was carried out by comparing available analytic solutions and the measured values. The results show that the analytic solutions of this model of coalbed gas flow with Klinkenberg effects are closer to the measured values compared to those without Klinkenberg effects, and this model can reflect more accurately gas flow of deep-mining coal seams. Moreover, the analytic solution of this model is more sensitive to the change of Klinkenberg factor b and temperature grad G than depth h.     

On the asymptotic behavior of a phase-field model for elastic phase transitions

We study the asymptotic behavior of a one-dimensional, dynamical model of solid-solid elastic transitions in which the phase is determined by an order parameter. The system is composed of two coupled evolution equations, the mechanical equation of elasticity which is hyperbolic and a parabolic equation in the order parameter. Due to the strong coupling and the lack of smoothing in the hyperbolic equation, the asymptotic behavior of solutions is difficult to determine using standard methods of gradient-like systems. However, we show that under suitable assumptions all solutions approach the equilibrium set weakly, while the phase field stabilizes strongly.