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DOE OSTI2024

Spatially-resolved soot evolution and statistics in high-pressure diesel spray flames using two-color pyrometry

Previous studies of diesel spray flames have focused on details of the sooting behavior mainly during the quasi-steady period, but few have considered the spatially-resolved transient evolution in combination with injection-to-injection variations. In this study, a 500-injection data set is utilized to investigate the temporal evolution of a spray flame during auto-ignition, the premixed burn phase, and the quasi-steady period. Spatially-resolved OH* chemiluminescence data provide ignition delay times and reaction zone locations. Two-color pyrom-etry with a vastly improved optical system is used to quantify spatially-resolved soot evolution and its statistical variations. The ambient thermodynamic con-ditions are slightly below those in modern diesel engines, resulting in longer lift-off lengths and lower overall soot production. Spatially, soot formation in the lift-off region is small, but appreciable soot forms in the jet core and jet head regions, while it oxidizes gradually on the jet periphery. Total soot mass profiles indicate that regions with larger local soot mass take longer to form, but are the first to oxidize. Probability distributions of soot mass in localized regions indicate that a few injections with high soot mass bias the average soot mass data towards higher values. Altogether, results show good agreement with previous studies employing different diagnostic techniques while providing statistical details of transient and localized soot behavior in high pressure diesel spray flames in support of the related modeling efforts.

09 BIOMASS FUELS↗

DOE OSTI2020

Assessment of various tar and soot treatment methods and a priori analysis of the steady laminar flamelet model for use in coal combustion simulation

Soot formed in the fuel-rich regions of coal flames is known to have a significant impact on the radiative heat transfer characteristics of the flame. It is therefore important to account for the effect of soot radiation when simulating coal combustion systems. Several recent coal combustion studies have used acetylene as a surrogate for devolatilized tar and neglect soot formation altogether, while others have utilized empirical models for tar and soot or even chemical mechanisms which include tar and soot as species. In this work, we investigate several methods of treating coal-derived tar and soot and the impact each treatment has on predicted furnace temperature, particle mass loss, and other quantities of interest. Furthermore, we perform a priori comparisons of simulation results to calculations from a steady laminar flamelet model in order to assess the accuracy of a flamelet approach for each tar and soot treatment considered. Data used as a basis for the study is generated through One-Dimensional Turbulence (ODT) simulation of a coal combustion system in which high- fidelity models are used for gas phase chemistry and devolatilization, where char combustion is neglected.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Ability of Particulate Matter Index to describe sooting tendency of various gasoline formulations in a stratified-charge spark-ignition engine

This study investigates the ability of Particulate Matter Index (PMI) to describe the sooting behavior of various gasoline formulations in a stratified-charge (SC) spark-ignition engine. Specifically, the engine was operated at 2000 rpm with an intake pressure of 130 kPa where soot formation is known to primarily occur in the bulk gases. Exhaust soot emissions were measured for nine test fuels at various exhaust gas recirculation levels. A comparison between measured soot levels and PMI shows that PMI is a relatively poor predictor of the sooting tendency of the tested fuels under lean SC combustion. Among the fuels, three fuels, namely the diisobutylene blend, High Olefin, and E30 fuels exhibit measured soot behavior opposite of that predicted by PMI. Optical diagnostics were utilized to further investigate the in-cylinder phenomena for these three fuels. Analysis of natural luminosity and diffused back-illumination extinction imaging suggests that fuel-induced differences in the amount of soot formed are responsible for a majority of the discrepancy in measured versus predicted sooting tendency. Fuel-induced differences in soot oxidation and spray development seem to play minor roles. Because the combustion and air-fuel mixing processes for lean SC combustion are different from conventional stoichiometric operation it is hypothesized that the PMI correlation needs to be modified to account for differences in stoichiometric air-fuel ratio and level of oxygenation between fuels. Furthermore, the role of fuel volatility in PMI possibly needs to be de-emphasized for SC operation with fuel injection into compression-heated gases.

42 ENGINEERING↗

NASA NTRS1983

Analytic modeling of soot nucleation under fuel rich conditions

The objective of the present research is to construct a soot nucleation model according to a proposed chemical kinetic scheme to delineate quantitatively the nucleation mechanism in the soot formation process. Instead of following the traditional views which generally associate sooting with the homogeneous nucleation process in phase transformation or polymerization, we choose a chemical kinetic approach. In our proposed scheme the number of carbon atoms in the intermediate species between the fuel molecule and soot nuclei is continuously increased by radical additions. The number of hydrogen atoms in the intermediate species on the other hand is steadily decreased by radical dehydrogenation. When the number of carbon atoms in each of the intermediate molecules has exceeded a certain limit and the number of hydrogen atoms has fallen below a certain level, they may coagulate with one and another to form a larger molecule which is regarded as the initial soot nuclei in the present theory. Further coagulation and surface growth of the nuclei will lead to observable soot particles.

Yang, C. H.↗

NASA NTRS2000

Advanced Hydrocarbon Fuel Development

As a part of a high energy density materials (HEDM) development, the hot fire tests for Quadricyclane, 1,7 Octadiyne, AFRL-1, Biclopropylidene, and CINCH (Dimethyl amino ethyl azide) have been conducted at NASA/MSFC. The first 4 materials for this task are provided from Air Force Research Laboratory at Edward Air Force Base and US Army provided CINCH. The performance of these fuels is compared with RP-1. The preliminary results of these tests are presented. The preliminary results of Quadricyclane tests indicate that the specific impulse and c-star efficiency for quadricyclane at the mixture ratio 1.94 are approximately 5 sec and 105 ft/sec better than the RP-1 at mixture ratio 1.9. The 1,7 Octadiyne test indicate that the specific impulse and c-star efficiency at the mixture ratio 2.1 are approximately -1 sec and 89 ft/sec differ than the RP-1 at mixture ratio 2.04. The Quadricyclane soot buildup at the combustor is a little more than RP-1, but detail study of soot formation is not considered at this time. There was no visual soot buildup for the 1,7 Octadiyne and AFRL-1.

Bai, S. Don↗

DOE OSTI2024

Sustainable Aviation Fuel Combustion, Soot, and Contrail Formation

The aviation industry stands at a crossroads, facing the dual challenge of meeting the growing global demand for air travel while mitigating its environmental impact. As concerns over climate change intensify, sustainable aviation fuels (SAFs) have emerged as a promising solution to reduce the carbon footprint of air travel. The aviation sector has long been recognized as a contributor to greenhouse gas emissions, with carbon dioxide (CO 2 ) being a primary concern. SAFs, derived from renewable feedstocks such as biomass, waste oils, or synthetic processes, offer a promising avenue for reducing the net carbon emissions associated with aviation. While SAFs have shown potential in lowering CO 2 emissions, the combustion process introduces complexities related to soot particle formation and contrail generation that require comprehensive exploration. These aspects are pivotal not only for their environmental implications but also for their influence on atmospheric climate interactions. As the aviation industry increasingly embraces SAFs to meet sustainability goals, it is imperative to assess their combustion characteristics, unravel the mechanisms of soot formation, and scrutinize the factors influencing contrail development.

09 BIOMASS FUELS↗

NASA NTRS1996

Theoretical and Numerical Investigation of Radiative Extinction of Diffusion Flames

The influence of soot radiation on diffusion flames was investigated using both analytical and numerical techniques. Soot generated in diffusion flames dominate the flame radiation over gaseous combustion products and can significantly lower the temperature of the flame. In low gravity situations there can be significant accumulation of soot and combustion products in the vicinity of the primary reaction zone owing to the absence of any convective buoyant flow. Such situations may result in substantial suppression of chemical activities in a flame, and the possibility of a radiative extinction may also be anticipated. The purpose of this work was to not only investigate the possibility of radiative extinction of a diffusion flame but also to qualitatively and quantitatively analyze the influence of soot radiation on a diffusion flame. In this study, first a hypothetical radiative loss profile of the form of a sech(sup 2) was assumed to influence a pure diffusion flame. It was observed that the reaction zone can, under certain circumstances, move through the radiative loss zone and locate itself on the fuel side of the loss zone contrary to our initial postulate. On increasing the intensity and/or width of the loss zone it was possible to extinguish the flame, and extinction plots were generated. In the presence of a convective flow, however, the movement of the temperature and reaction rate peaks indicated that the flame behavior is more complicated compared to a pure diffusional flame. A comprehensive model of soot formation, oxidation and radiation was used in a more involved analysis. The soot model of Syed, Stewart and Moss was used for soot nucleation and growth and the model of Nagle and Strickland-Constable was used for soot oxidation. The soot radiation was considered in the optically thin limit. An analysis of the flame structure revealed that the radiative loss term is countered both by the reaction term and the diffusion term. The essential balance for the soot volume fraction was found to be between the processes of soot convection and soot growth. Such a balance yielded to analytical treatment and the soot volume fraction could be expressed in the form of an integral. The integral was evaluated using two approximate methods and the results agreed very well with the numerical solutions for all cases examined.

Ray, Anjan↗

NASA NTRS2002

Tackling a Hot Paradox: Laminar Soot Processes-2 (LSP-2)

The last place you want to be in traffic is behind the bus or truck that is belching large clouds of soot onto your freshly washed car. Besides looking and smelling bad, soot is a health hazard. Particles range from big enough to see to microscopic and can accumulate in the lungs, potentially leading to debilitating or fatal lung diseases. Soot is wasted energy, and therein lies an interesting paradox: Soot forms in a flame's hottest regions where you would expect complete combustion and no waste. Soot enhances the emissions of other pollutants (carbon monoxide and polyaromatic hydrocarbons, etc.) from flames and radiates unwanted heat to combustion chambers (a candle's yellowish glow is soot radiating heat), among other effects. The mechanisms of soot formation are among the most important unresolved problems of combustion science because soot affects contemporary life in so many ways. Although we have used fire for centuries, many fundamental aspects of combustion remain elusive, in part because of limits imposed by the effects of gravity on Earth. Hot or warm air rises quickly and draws in fresh cold air behind it, thus giving flames the classical teardrop shape. Reactions occur in a very small zone, too fast for scientists to observe, in detail, what is happening inside the flame. The Laminar Soot Processes (LSP-2) experiments aboard STS-107 will use the microgravity environment of space to eliminate buoyancy effects and thus slow the reactions inside a flame so they can be more readily studied. 'Laminar' means a simple, smooth fuel jet burning in air, somewhat like a butane lighter. This classical flame approximates combustion in diesel engines, aircraft jet propulsion engines, and furnaces and other devices. LSP-2 will expand on surprising results developed from its first two flights in 1997. The data suggest the existence of a universal relationship, the soot paradigm, that, if proven, will be used to model and control combustion systems on Earth. STS-107 experiments also will help set the stage for extended combustion experiments aboard the International Space Station.

Faeth, Gerard M.↗

DOE OSTI2020

Enabling Lean and Stoichiometric Gasoline Direct Injection Engines through Mitigation of Nanoparticle Emissions

This project had the objective to efficiently reduce particulate mass (PM) and particulate number (PN) from lean and stoichiometric gasoline direction injection engines used in light duty vehicle applications. It also sought to use suspended particle instruments to measure the effective density, illustrating a pathway for new methods for accurately measuring soot mass at low concentration. The three-year effort took a systems level approach to evaluate fuel and lubricant impacts on GDI soot formation in lean and stoichiometric operation and to evaluate the impact of these factors on soot filtration aftertreatment in three-way catalyst-coated gasoline particulate filters (GPFs).

33 ADVANCED PROPULSION SYSTEMS↗

NASA NTRS1994

Intermediates in the Formation of Aromatics in Hydrocarbon Combustion

The formation of the first benzene ring is believed to be the rate limiting step in soot formation. Two different mechanisms have been proposed for formation of cyclic C6 species. The first involves the reaction of two acetylenes to give CH2CHCCH (vinyl acetylene), the loss of a H to give CHCHCCH (n-C41-13) or CH2CCCH (iso-C4H3), and addition of another acetylene to n-C4H3, followed by ring closure to give phenyl radical. Miller and Melius argue that only n-C4H3 leads to phenyl radical and since iso-C4H3 is more stable than n-C4H3 this mechanism is unlikely. An alternative mechanism proposed by them is formation of benzene from the dimerization of two CH2CCH (propargyl) radicals (formed by the reaction of singlet methylene with C2H2). We report reaction pathways and accurate energetics (from CASSCF/internally contracted CI calculations) for the reactions of CH(pi-2) and CH2-1 with acetylene, the reaction of vinylidene with acetylene, and the reaction of n-C4H3 and iso-C4H3 with acetylene. These calculations identify two new reactive intermediates CHCHCH ( a A"-2 ground state in Cs symmetry; spin coupling is a doublet from three singly occupied orbitals) and CHCCH (B-3 ground state in C2 symmetry) from the reaction of CH with acetylene. These species dimerize with no barrier to form benzene and para-benzyne, respectively. CHCCH is proposed as a reactive intermediate which can add to benzene to give higher polynuclear aromatic hydrocarbons or fullerenes. The addition of a C3H2 unit releases two C-C bond energies and thus the resulting addition product contains sufficient energy to break several CH bonds leading to a reduction in the H to C ratio as the cluster size increases. It is found that iso-C4H3 adds to acetylene to initially give a fulvene radical but that this species rearranges to phenyl radical. Thus, the reaction of acetylene with iso-C4H3 does lead to phenyl radical and the cyclization pathway may also contribute to formation of the initial benzene ring.

Walch, Stephen P.↗

NASA NTRS2000

Flame Design: A Novel Approach Developed to Produce Clean, Efficient Diffusion Flames

Soot formation and flame extinction are vital concerns in the combustion of fossil fuels. In particular, soot is responsible for pollutant emissions, and extinction can cause inefficient or unstable burning. Normal-gravity experiments have demonstrated that flames can be designed to improve both characteristics by redirecting some or all of the nitrogen from the oxidizer into the fuel. Such nitrogen exchange can produce permanently blue flames, which are soot free under all possible flame conditions. Furthermore, this approach can lead to stronger, extinction-resistant flames. Past investigations of nitrogen exchange were unable to identify the physical mechanisms responsible for its benefits because these mechanisms cannot be isolated when normal-gravity flames are studied. In contrast, the Diffusion Flame Extinction and Soot Inception (DESI) experiment considers spherical flames, where nearly perfect spherical symmetry affords new levels of control. Because of buoyancy, spherical flames cannot be created in Earth s gravity. DESI was conceived by principal investigator Professor R.L. Axelbaum of Washington University in St. Louis. Tests to date have utilized the 2.2-Second Drop Tower at the NASA Glenn Research Center at Lewis Field. The experiment is slated for testing aboard the International Space Station in a few years. Two mechanisms have been proposed to explain the connection between nitrogen exchange and permanently blue flames. These are the structure (chemical effects) and hydrodynamics (flow direction and speed). In normal-gravity flames, the structure and hydrodynamics are coupled, since nitrogen exchange simultaneously modifies both. Spherical microgravity flames, on the other hand, allow independent control of these factors. Specifically, structure can be modified via nitrogen exchange, and flow direction can be reversed by swapping the ambient and burner-feed gases. In DESI, these variations can be accomplished without changing the theoretical flame temperature.

Axelbaum, Richard L.↗

NASA NTRS1999

Laminar Soot Processes

Soot formation within hydrocarbon-fueled flames is an important unresolved problem of combustion science for several reasons: soot emissions are responsible for more deaths than any other combustion pollutant, thermal loads due to continuum radiation from soot limit the durability of combustors, thermal radiation from soot is mainly responsible for the growth and spread of unwanted fires, carbon monoxide associated with soot emissions is responsible for most fire deaths, and limited understanding of soot processes is a major impediment to the development of computational combustion. Thus, soot processes within laminar nonpremixed (diffusion) flames are being studied, emphasizing space-based experiments at microgravity. The study is limited to laminar flames due to their experimental and computational tractability, noting the relevance of these results to practical flames through laminar flamelet concepts. The microgravity environment is emphasized because buoyancy affects soot processes in laminar diffusion flames whereas effects of buoyancy are small for most practical flames. Results discussed here were obtained from experiments carried out on two flights of the Space Shuttle Columbia. After a brief discussion of experimental methods, results found thus far are described, including soot concentration measurements, laminar flame shapes, laminar smoke points and flame structure. The present discussion is brief.

Lin, K. -C.↗

NASA NTRS1995

Laminar soot processes

Soot processes within hydrocarbon fueled flames are important because they affect the durability and performance of propulsion systems, the hazards of unwanted fires, the pollutant and particulate emissions from combustion processes, and the potential for developing computational combustion. Motivated by these observations, the present investigation is studying soot processes in laminar diffusion and premixed flames in order to better understand the soot and thermal radiation emissions of luminous flames. Laminar flames are being studied due to their experimental and computational tractability, noting the relevance of such results to practical turbulent flames through the laminar flamelet concept. Weakly-buoyant and nonbuoyant laminar diffusion flames are being considered because buoyancy affects soot processes in flames while most practical flames involve negligible effects of buoyancy. Thus, low-pressure weakly-buoyant flames are being observed during ground-based experiments while near atmospheric pressure nonbuoyant flames will be observed during space flight experiments at microgravity. Finally, premixed laminar flames also are being considered in order to observe some aspects of soot formation for simpler flame conditions than diffusion flames. The main emphasis of current work has been on measurements of soot nucleation and growth in laminar diffusion and premixed flames.

Sunderland, P. B.↗

NASA NTRS1989

Fuel-rich catalytic combustion of Jet-A fuel-equivalence ratios 5.0 to 8.0

Fuel-rich catalytic combustion (E.R. greater than 5.0) is a unique technique for preheating a hydrocarbon fuel to temperatures much higher than those obtained by conventional heat exchangers. In addition to producing very reactive molecules, the process upgrades the structure of the fuel by the formation of hydrogen and smaller hydrocarbons and produces a cleaner burning fuel by removing some of the fuel carbon from the soot formation chain. With fuel-rich catalytic combustion as the first stage of a two stage combustion system, enhanced fuel properties can be utilized by both high speed engines, where time for ignition and complete combustion is limited, and engines where emission of thermal NO sub x is critical. Two-stage combustion (rich-lean) has been shown to be effective for NO sub x reduction in stationary burners where residence times are long enough to burn-up the soot formed in the first stage. Such residence times are not available in aircraft engines. Thus, the soot-free nature of the present process is critical for high speed engines. The successful application of fuel-rich catalytic combustion to Jet-A, a multicomponent fuel used in gas turbine combustors, is discusssed.

Brabbs, Theodore A.↗

DOE OSTI2026

Effect of soot concentration on radiative transport in a 2 m JP-8 pool fire

Hubbard et al. (2024) investigated conjugate heat transfer in a 7.9 m JP-8 pool fire, utilizing both heavily sooting and non-sooting fuel models. Their findings indicated that all models produced pool radiative heat fluxes within the measurement uncertainty for large-scale outdoor experiments. This study aims to further investigate the influence of soot concentration on radiative transport. To this end, Large Eddy Simulations (LES) of a 2 m diameter JP-8 pool fire were conducted, employing four turbulent combustion chemistry models: the Eddy Dissipation Concept (EDC) and three variants of flamelet model. Additionally, three variations of the one-equation subgrid scale turbulence kinetic energy model, and multiple mesh resolutions were utilized. The primary validation metrics were pool radiative heat flux and plume radiative fraction, with simulation data compared to experimental results published by Blanchat et al. (2010). The EDC model produced high soot concentrations near the pool surface, resulting in a significant shielding effect. In contrast, the flamelet combustion model has different kinetic limiters for soot production, leading to soot formation higher in the flame, where it can be more readily oxidized. Flamelet models incorporating both acetylene and benzene contributions to soot growth demonstrated better agreement with experimental data. To assess the sensitivity of pool radiative heat flux to soot mass concentration, we used a one-dimensional approximation over a wide range of soot concentrations and compared it to three-dimensional solutions obtained using Discrete Ordinates. Furthermore, this analysis illustrates the impacts of soot shielding and Turbulence Radiation Interactions (TRI), with TRI emission enhancement factors predicted to be in the range of 3–5 near the edges of the plume.

Computational fluid dynamics↗

DOE OSTI2022

Predicting the Cetane Number, Sooting Tendency, and Energy Density of Terpene Fuel Additives

Abstract Discovering renewable fuels and fuel additives is paramount in reducing carbon emissions from internal combustion engines. Terpenes, a group of compounds that can be synthesized from plant matter and microorganisms, have gained significant interest in recent years as promising candidates for fuels/additives. Terpenes are a diverse class of compounds that contain rings and methyl branches, resulting in high energy densities and optimal cold weather behavior. Their variation in bond order, carbon chains, and functional groups lead to varying degrees of soot formation and performance in existing engines. The present work leverages predictive models, namely artificial neural networks, to predict the cetane number (CN), sooting tendency (quantified with yield sooting index, YSI), and energy density (quantified with lower heating value, LHV) of terpenes and hydrogenated terpenes whose sooting propensities were previously determined through experimental means. Predicted sooting propensities of these terpenes are compared with experimental values, and predicted cetane numbers and energy densities are used to comment on the compounds’ ability to act as fuels/additives. Expected prediction errors for CN, YSI, and LHV, defined by blind test set median absolute error, are within 5.56 cetane units, 3.63 yield sooting index units, and 0.77 MJ/kg respectively. Additionally, the present work investigates a variety of correlation/dependence metrics for property-property relationships, furthering our understanding of how combustion-relevant properties are related.

09 BIOMASS FUELS↗

NASA NTRS1998

Turbulent Radiation Effects in HSCT Combustor Rich Zone

A joint UTRC-University of Connecticut theoretical program was based on describing coupled soot formation and radiation in turbulent flows using stretched flamelet theory. This effort was involved with using the model jet fuel kinetics mechanism to predict soot growth in flamelets at elevated pressure, to incorporate an efficient model for turbulent thermal radiation into a discrete transfer radiation code, and to couple die soot growth, flowfield, and radiation algorithm. The soot calculations used a recently developed opposed jet code which couples the dynamical equations of size-class dependent particle growth with complex chemistry. Several of the tasks represent technical firsts; among these are the prediction of soot from a detailed jet fuel kinetics mechanism, the inclusion of pressure effects in the soot particle growth equations, and the inclusion of the efficient turbulent radiation algorithm in a combustor code.

Hall, Robert J.↗

DOE OSTI2023

Abbreviated Technical Report: Experimentally Interrogating Detonation Chemistry on Sub-Nanosecond to Nanosecond Timescales

Direct experimental measurement of chemical reactions during high explosive detonation remains challenging. Theory and modeling have long preceded experiment in the fundamental physical and chemical kinetic properties of detonation, and experimentation at the relevant timescales are needed to both validate models and provide fundamental understanding of detonation. In this LDRD-ER project, two approaches, x-ray diffraction and core-level x-ray Raman, were developed and used to further experimental capabilities to address this gap. We further developed dynamic x-ray diffraction to directly detect nanodiamond formation during detonation, providing experimental data towards resolving longstanding controversy in the scientific literature, and although the full kinetics have not yet been fully mapped, diamond diffraction appears on the same timescales as detonation soot formation. In the second research thrust, we have developed core-level x-ray Raman for use with high explosives. This technique provides information analogous to x-ray absorption spectroscopy and electron energy loss spectroscopy, but uses inelastic scattering of hard x-rays that can interrogate chemistry around light elements much deeper into the material. The low cross section and requisite high solid angle collection have hindered its use for ultra-fast spectroscopy. We developed and tested a high-q spectrometer which will substantially increase cross section and signal-to-noise, showing this method will also not dramatically alter, compared to x-ray absorption, the most discriminating spectral features of C, N, and O from various high explosives and expected detonation products. We have also used x-ray Raman combined with OCEAN electronic structure calculations to explore dynamic photodegradation mechanisms in PETN and CL-20 explosives. This provides a pathway towards implementing capability to dynamically explore chemistry at an x-ray free electron laser.

36 MATERIALS SCIENCE↗