Large eddy simulation of turbulent combustion systems

This paper reviews recent and ongoing work on numerical models for turbulent combustion systems based on a classical LES approach. The work is confined to single-phase reacting flows. First, important physico-chemical features of combustion-LES are discussed along with several aspects of overall LES models. Subsequently, some numerical issues, in particular questions associated with the reliability of LES results, are outlined. The details of chemistry, its reduction, and tabulation are not addressed here. Second, two illustrative applications dealing with non-premixed and premixed flame configurations are presented. The results show that combustion-LES is able to provide predictions very close to measured data for configurations where the flow is governed by large turbulent structures. To meet the future demands, new key challenges in specific modelling areas are suggested, and opportunities for advancements in combustion-LES techniques are highlighted. From a predictive point of view, the main target must be to provide a reliable method to aid combustion safety studies and the design of combustion systems of practical importance.     

Verification of numerical simulation method for entropy generation of radiation heat transfer in semitransparent medium

The numerical simulation method of radiative entropy generation in participating media presented by Caldas and Semiao [Entropy generation through radiative transfer in participating media: analysis and numerical computation. JQSRT 2005;96:423-37] is extended to analyze the radiative entropy generation in the enclosures filled with semitransparent media. A discrete ordinates method is used to solve radiative transfer equation and radiative entropy generation. Two different examples are employed to verify the numerical simulation method of radiative entropy generation in the enclosure. Numerical results of dimensionless radiative entropy generation of enclosure are identical to that of entire thermodynamics analysis for the enclosure system. This numerical simulation method can be used in the entropy generation analysis of high-temperature systems such as boilers and furnaces, in which radiation is the dominant mode of heat transfer.     

The computation of laminar flames

Hydrocarbon fuels will remain a major source of energy well into the second half of the 21st century and, despite dire warnings about their limited supply, known resources have actually increased over the past decade. Nevertheless, finite supplies and increasing demand will exert pressure on the efficient use of these fuels, especially if their price continues to climb. Specifically, electricity generation and propulsion will continue to rely heavily upon the burning of hydrocarbon fuels for many years to come. Although an understanding of combustion in practical combustors is essential to the goals of reducing pollution and increasing energy efficiency, three-dimensional models of these systems with detailed transportation fuel chemistry and complex transport are beyond our current computational capabilities. Instead, one can study flames with complex chemistry in simpler laminar configurations to provide insight into the chemical and physical processes occurring in many engineered systems. In this paper, we trace the development of mathematical models and computational methods for laminar flame problems, with a particular emphasis on numerical algorithms that enable their coupled solution. While most of the focus is on steady systems, we also discuss issues related to time-dependent flames.     

Combustion in the future: The importance of chemistry

Combustion involves chemical reactions that are often highly exothermic. Combustion systems utilize the energy of chemical compounds released during this reactive process for transportation, to generate electric power, or to provide heat for various applications. Chemistry and combustion are interlinked in several ways. The outcome of a combustion process in terms of its energy and material balance, regarding the delivery of useful work as well as the generation of harmful emissions, depends sensitively on the molecular nature of the respective fuel. The design of efficient, low-emission combustion processes in compliance with air quality and climate goals suggests a closer inspection of the molecular properties and reactions of conventional, bio-derived, and synthetic fuels. Information about flammability, reaction intensity, and potentially hazardous combustion by-products is important also for safety considerations. Moreover, some of the compounds that serve as fuels can assume important roles in chemical energy storage and conversion. Combustion processes can furthermore be used to synthesize materials with attractive properties.A systematic understanding of the combustion behavior thus demands chemical knowledge. Desirable information includes properties of the thermodynamic states before and after the combustion reactions and relevant details about the dynamic processes that occur during the reactive transformations from the fuel and oxidizer to the products under the given boundary conditions. Combustion systems can be described, tailored, and improved by taking chemical knowledge into account. Combining theory, experiment, model development, simulation, and a systematic analysis of uncertainties enables qualitative or even quantitative predictions for many combustion situations of practical relevance.This article can highlight only a few of the numerous investigations on chemical processes for combustion and combustion-related science and applications, with a main focus on gas-phase reaction systems. It attempts to provide a snapshot of recent progress and a guide to exciting opportunities that drive such research beyond fossil combustion.     

A new modeling approach for mixture fraction statistics based on dissipation elements

The probabilty density function (PDF) of the mixture fraction is of integral importance to a large number of combustion models. Here, a novel modelling approach for the PDF of the mixture fraction is proposed which employs dissipation elements. While being restricted to the commonly used mean and variance of the mixture fraction, this model approach individually considers contributions of the laminar regions as well as the turbulent core and the turbulent/non-turbulent interface region. The later region poses a highly intermittent part of the flow which is of high relevance to the non-premixed combustion of pure hydrocarbon fuels. The model assumptions are justified by means of the gradient trajectory based analysis of high fidelity direct numerical simulation (DNS) datasets of two turbulent inert configurations and a turbulent non-premixed jet flame. The new dissipation element based model is validated against the DNS datasets and a comparison with the beta PDF is presented.     

Towards predictive combustion kinetic models: Progress in model analysis and informative experiments

One of the key tasks of combustion chemistry research is to develop accurate and robust combustion kinetic models for practical fuels. An accurate and robust kinetic model yields predictions that are highly consistent with experimental measurements over a wide range of operating conditions, with prediction uncertainties that are acceptable. Reliable experimental data generated by various powerful diagnostic techniques continue to play an essential role in the development of such models. This review focuses on the contributions of synchrotron-based species measurements in combustion systems, on model validation, model structure development, and model parameter optimization. Special emphasis is placed on recently reported strategies for informative and reliable experimental data generation, including combustion kinetic model input parameter evaluation, computational cost reduction for model analysis, model-analysis-based experimental design, experimental data treatment and error reduction. Particularly, the active-subspace-based method (ASSM) can reduce the dimensionality of combustion kinetic models and the aritificial-neural-network-based surrogates (ANN-HDMR and ANN-MCMC) can reduce the computational cost significantly. Global-sensitivity-based experimental design methods including sensitivity entropy and surrogate model similarity (SMS) can guide kinetics-information-enriched experimental data generation. Model-analysis-based calibration for experimental errors and feature extraction of experimental targets can improve the experimental data quality. A computational framework (OptEx) enabling the integration of experimental data with mechanism development, experimental design and model optimization, provides a new means to develop reliable kinetic models more efficiently and effectively.     

Recent developments in DNS of turbulent combustion

The simulation of turbulent flames fully resolving the smallest flow scales and the thinnest reaction zones goes along with specific requirements, which are discussed from dimensionless numbers useful to introduce the generic context in which direct numerical simulation (DNS) of turbulent flames is performed. Starting from this basis, the evolution of the DNS landscape over the past five years is reviewed. It is found that the flow geometries, the focus of the studies and the overall motivations for performing DNS have broadened, making DNS a standard tool in numerical turbulent combustion. Along these lines, the emerging DNS of laboratory burners for turbulent flame modeling development is discussed and illustrated from DNS imbedded in Large Eddy Simulation (LES) and flow resolved simulation of bluff-body flames. The literature shows that DNS generated databases constitute a fantastic playground for developing and testing a large spectrum of promising machine learning methods for the control and the optimisation of combustion systems, including novel numerical approaches based on the training of neural networks and which can be evaluated in DNS free from sub-model artefacts. The so-called quasi-DNS is also progressively entering the optimisation loop of combustion systems, with the application of techniques to downsize real combustion devices in order to perform fully resolved simulations of their complex geometries. An example of such study leading to the improvement of an incinerator efficiency is reported. Finally, numbers are given relative to the carbon footprint of the generation of DNS databases, motivating the crucial need for community building around database sharing.     

Entropy considerations in numerical simulations of non-equilibrium rarefied flows

Non-equilibrium rarefied flows are encountered frequently in supersonic flight at high altitudes, vacuum technology and in microscale devices. Prediction of the onset of non-equilibrium is important for accurate numerical simulation of such flows. We formulate and apply the discrete version of Boltzmann’s H-theorem for analysis of non-equilibrium onset and accuracy of numerical modeling of rarefied gas flows. The numerical modeling approach is based on the deterministic solution of kinetic model equations. The numerical solution approach comprises the discrete velocity method in the velocity space and the finite volume method in the physical space with different numerical flux schemes: the first-order, the second-order minmod flux limiter and a third-order WENO schemes. The use of entropy considerations in rarefied flow simulations is illustrated for the normal shock, the Riemann and the two-dimensional shock tube problems. The entropy generation rate based on kinetic theory is shown to be a powerful indicator of the onset of non-equilibrium, accuracy of numerical solution as well as the compatibility of boundary conditions for both steady and unsteady problems.     

Fiber lasers mode-locked due to nonlinear polarization evolution: Golden mean of cavity length

Recent results on the pulsed generation in high-energy fiber lasers that are passively mode-locked owing to the nonlinear polarization evolution are generalized for the first time. The first analysis of the cavity length that is optimized with respect to practical applications is presented. The analysis is based on the concordant experimental results and the results of numerical simulation.     

Counterflow ignition and extinction of FACE gasoline fuels

The demand for petroleum-derived gasoline in the transportation sector is on the rise. For better knowledge of gasoline combustion in practical combustion systems, this study presents experimental measurements and numerical prediction of autoignition temperatures and extinction limits of six FACE (fuels for advanced combustion engines) gasoline fuels in counterflow flames. Extinction limits were measured at atmospheric pressures while the experiments for autoignition temperatures were carried out at atmospheric and high pressures. For atmospheric pressure experiment, the fuel stream consists of the pre-vaporized fuel diluted with nitrogen, while a condensed fuel configuration is used for ignition experiment at higher chamber pressures. The oxidizer stream is pure air. Autoignition temperatures of the tested fuels are nearly the same at atmospheric pressure, while a huge difference is observed as the pressure is increased. Unlike the ignition temperatures at atmospheric pressures, minor difference exists in the extinction limits of the tested fuels. Simulations were carried out using a recently developed gasoline surrogate model. Both multi-component and n-heptane/isooctane mixtures were used as surrogates for the simulations. Overall, the n-heptane/isooctane surrogate mixtures are consistently more reactive as compared the multi-component surrogate mixtures. Transport weighted enthalpy and radical index analysis was used to explain the differences in extinction strain rates for the various fuels.     

A time-split nonhydrostatic atmospheric model for weather research and forecasting applications

The sub-grid-scale parameterization of clouds is one of the weakest aspects of weather and climate modeling today, and the explicit simulation of clouds will be one of the next major achievements in numerical weather prediction. Research cloud models have been in development over the last 45 years and they continue to be an important tool for investigating clouds, cloud-systems, and other small-scale atmospheric dynamics. The latest generation are now being used for weather prediction. The Advanced Research WRF (ARW) model, representative of this generation and of a class of models using explicit time-splitting integration techniques to efficiently integrate the Euler equations, is described in this paper. It is the first fully compressible conservative-form nonhydrostatic atmospheric model suitable for both research and weather prediction applications. Results are presented demonstrating its ability to resolve strongly nonlinear small-scale phenomena, clouds, and cloud systems. Kinetic energy spectra and other statistics show that the model is simulating small scales in numerical weather prediction applications, while necessarily removing energy at the gridscale but minimizing artificial dissipation at the resolved scales. Filtering requirements for atmospheric models and filters used in the ARW model are discussed.     

Simulation and modelling of the waves transmission and generation in a stator blade row in a combustion-noise framework

The combustion noise in aero-engines is known to have two different origins. First, the direct combustion noise is directly generated by the flame itself. Second, the indirect combustion noise is caused by the acceleration in the turbine stages of entropy spots generated by the combustion. In both cases, the turbo-machinery is involved in the combustion-noise transmission and generation. Numerical simulations are performed in the present study to assess the global noise for a real aeronautical configuration. On the one hand, the acoustic and entropy transfer functions of an isolated blade row are obtained using two-dimensional unsteady simulations. The transfer functions of the blade row are compared with the model of Cumpsty and Marble that assumes an axially compact configuration. On the other hand, the acoustic and entropy sources coming from a combustion chamber are calculated from a three-dimensional Large Eddy Simulation (LES). This allows an evaluation of the error introduced by the model for the present combustion chamber using the previous numerical simulations. A significant error is found for the indirect combustion noise, whereas it stays reasonable for the direct one.     

Challenges for turbulent combustion

Turbulent combustion will remain central to the next generation of combustion devices that are likely to employ blends of renewable and fossil fuels, transitioning eventually to electrofuels (also referred to as e-fuels, powerfuels, power-to-x, or synthetics). This paper starts by projecting that the decarbonization process is likely to be very slow as guided by history and by the sheer extent of the current network for fossil fuels, and the cost of its replacement. This transition to renewables will be moderated by the advent of cleaner engines that operate on increasingly cleaner fuel blends. A brief outline of recent developments in combustion modes, such as gasoline compression ignition for reciprocating engines and sequential combustion for gas turbines, is presented. The next two sections of the paper identify two essential areas of development for advancing knowledge of turbulent combustion, namely multi-mode or mixed-mode combustion and soot formation. Multi-mode combustion is common in practical devices and spans the entire range of processes from transient ignition to stable combustion and the formation of pollutants. A range of burners developed to study highly turbulent premixed flames and mixed-mode flames, is presented along with samples of data and an outline of outstanding research issues. Soot formation relevant to electrofuels, such as blends of diesel-oxymethylene ethers, hydrogen-methane or ethylene-ammonia, is also discussed. Mechanisms of soot formation, while significantly improved, remain lacking particularly for heavy fuels and their blends. Other important areas of research, such as spray atomization, turbulent dense spray flames, turbulent fires, and the effects of high pressure, are briefly mentioned. The paper concludes by highlighting the continued need for research in these areas of turbulent combustion to bring predictive capabilities to a level of comprehensive fidelity that enables them to become standard reliable tools for the design and monitoring of future combustors.     

Emerging trends in numerical simulations of combustion systems

Numerical simulations have played a vital role in the design of modern combustion systems. Over the last two decades, the focus of research has been on the development of the large eddy simulation (LES) approach, which leveraged the vast increase in computing power to dramatically improve predictive accuracy. Even with the anticipated increase in supercomputing capabilities, the use of LES in design is limited by its high computational cost. Moreover, to aid decision making, such LES computations have to be augmented to estimate underlying uncertainties in simulation components. At the same time, other changes are happening across industries that build or use combustion devices. While efficiency and emissions reduction are still the primary design objectives, reducing cost of operation by optimizing maintenance and repair is becoming an important segment of the enterprise. This latter quest is aided by the digitization of combustors, which allows collection and storage of operational data from a host of sensors over a fleet of devices. Moreover, several levels of computing including low-power hardware present on board the combustion systems are becoming available. Such large data sets create unique opportunities for design and maintenance if appropriate numerical tools are made available. As LES revolutionized computing-guided design by leveraging supercomputing, a new generation of numerical approaches is needed to utilize this vast amount of data and the varied nature of computing hardware. In this article, a review of emerging computational approaches for this heterogeneous data-driven environment is provided. A case is made that new but unconventional opportunities for physics-based combustion modeling exist in this realm.     

Chemical-looping combustion: Status and research needs

Chemical-Looping Combustion (CLC) has emerged in recent years as a very promising combustion technology for power plants and industrial applications with inherent CO₂ capture, which circumvent the energy penalty imposed on other competing technologies. The process is based on the use of a metal oxide to transport the oxygen needed for combustion in order to prevent direct contact between the fuel and air. CLC is performed in two interconnected reactors, and the CO₂ separation inherent to the process practically eliminates the energy penalty associated with gas separation. The CLC process was initially developed for gaseous fuels, and its application was subsequently extended to solid fuels. The process has been demonstrated in units of different size, from bench scale to MW-scale pilot plants, burning natural gas, syngas, coal and biomass, and using ores and synthetic materials as oxygen-carriers.An overview of the status of the process, starting with the fundamentals and considering the main experimental results and characteristics of process performance, is made both for gaseous and solid fuels. Process modelling of the system for solid and gaseous fuels is also analysed. The main research needs and challenges both for gaseous and solid fuel are highlighted.     

Turbulent flame simulation taking advantage of tabulated chemistry self-similar properties

Predicting the flame shape, its stabilization process, and pollutant emissions in practical combustion devices requires to incorporate complex chemistry features. As detailed chemical schemes are too voluminous for practical numerical simulations, tabulated chemistry techniques have been proposed to account for the complexity of kinetics in turbulent flame simulations. Unfortunately, the size of these databases may become a crucial issue for efficient implementation on massively parallel computers. A reduction strategy that takes advantage of self-similar properties of tabulated chemistry is proposed for turbulent combustion modeling. A reduction of the database size by a factor of 1000 is achieved. This procedure is successfully applied to a RANS simulation of a turbulent jet flame.     

Decarbonization of mobility,including transportation and renewable fuels

An industrial panel session, focussed on ‘Decarbonization of Mobility’, was held at the 39th International Symposium of Combustion (ISOC) with representatives from GE, Rolls-Royce, Toyota, PACCAR, and FM Global – this paper is a summary of the discussion Hydrogen and fully electric aircraft are likely to be appropriate for some markets, with Sustainable Aviation Fuel (SAF) being required for many applications. For the heavy duty (HD) sector, battery electric commercial vehicles may be less practical for ranges >300 miles, depending on the assumptions used, and well-to-wheel approaches are needed for robust comparisons between options. For passenger cars, a key message was that there is merit in considering high efficiency combustion options in conjunction with decarbonized fuels: super lean burn options on liquid fuels have the capacity to reach 50% brake thermal efficiency (BTE). Moreover, efficiency could be pushed higher with hydrogen combustion engines. From the perspective of understanding hazards, risk and safety of alternative fuels and vehicles, it needs to be recognized that hydrogen and hydrogen blends have very different combustion properties compared to traditional fuels, and that Li-ion batteries can potentially present fire and explosion hazards due to the risk of thermal runaway and combustible gas release.