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NASA NTRS1998

Soot and Sulfuric Acid from Aircraft: Is There Enough to Cause Detrimental Environmental E-kCTSs?

Aerosol from aircraft can affect the environment in three ways: First, soot aerosol has been implicated to cause Icing-tern ozone depletion at mid-latitudes in the lower stratosphere at a rate of approx. 5% per decade. This effect is in addition and unrelated to the polar ozone holes which are strongly influenced by heterogeneous chemistry on polar stratospheric clouds. Second, the most obvious effect of jet aircraft is the formation of visible contrails in the upper troposphere. The Salt Lake City region experienced an 8% increase in cirrus cloud cover over a 15-year period which covariates with an increase in regional commercial air traffic. If soot particles act as freezing nuclei to cause contrail formation heterogeneously, they would be linked to a secondary effect to cloud modification that very likely is climatologically important. Third, a buildup of soot aerosol could reduce the single scatter albedo of stratospheric aerosol from 0.993+0.004 to 0.98, a critical value that has been postulated to separate stratospheric cooling from warming. Thus arises an important question: Do aircraft emit sufficient amounts of soot to have detrimental effects and warrant emission controls? During the 1996 SUCCESS field campaign, we sampled aerosols in the exhaust wake of a Boeing 757 aircraft and determined emission indices for sulfuric acid (EI(sub H2SO4) = 9.0E-2 and 5.0E-1 g/kg (sub FUEL) for 75 and 675 ppm fuel-sulfur, respectively) and soot aerosol (2.2E-3 less than EI(sub SOOT) = l.lE-2 g/kg (sub FUEL)). The soot particle analysis accounted for their fractal nature, determined electron-microscopically, which enhanced the surface area by a factor of 26 and the volume 11-fold over equivalent-volume spheres. The corresponding fuel-sulfur to H2SO4 conversion efficiency was 10% (for 675 ppmm fuel-S) and 37% (for 75 ppmm fuel-S). Applying the H2SO4 emission index to the 1990 fuel use by the worlds commercial fleets of 1.3E11 kg, a conversion efficiency of 30% of 500 ppmm fuel-S would have led to an annual contribution to the atmospheric sulfur budget by aircraft of 2.E7 kg H2SO4. This is about one part in 1.E4 of anthropogenic sulfate from other sources. The soot emission index given above yielded a 1990 injection of soot aerosol by aircraft of 1.E6 kg. Thus, soot amounts to only five percent of the aerosol generated by aircraft. Its reactivity with ozone would have to be 20 times that of sulfuric acid particles to make it chemically significant. Nevertheless, the findings, of stratospheric soot loadings commensurate with aircraft fuel consumption, based on the emission index given above and the assumption of stratospheric residence times of the order of one year implicate aircraft as stratospheric polluters. A trend similar to soot of H2SO4 aerosol loading could not be deciphered, neither from in situ measurements nor SAGE II satellite extinction, against the "noise" due to volcanic eruptions. Observation of soot particles at 20 km altitude which, if emitted by aircraft were generated at 10-12 km altitude, suggests a displacement of those particles against gravity. Because eddy mixing is virtually absent in the lower stratosphere and isentropic mixing explains lofting to only about 15 km, radiometric forces acting on morphologically and chemically asymmetric soot particles must be considered a possibility. The consequence could be an extended residence time of soot against that of sulfuric acid aerosol that would lower the single scatter albedo with time.

Pueschel, R. F.↗

NASA NTRS1982

Symposium (International) on Combustion, 19th, Technion Israel Institute of Technology, Haifa, Israel, August 8-13, 1982, Proceedings

Topics discussed are related to elementary reactions, reaction mechanisms and modeling, laminar flames, flame chemistry, turbulent reacting shear flows, turbulent premixed flames, turbulent combustion measurements, continuous combustors, detonation, detonation and explosion, heterogeneous detonation, propellant combustion, fire-ignition and thermal degradation, fire-flame spread and burning, fire-modeling, spray combustion, and droplet combustion. Coal combustion kinetics and mechanisms are considered along with coal combustion mechanisms and pyrolysis, coal combustion techniques, NOx in coal combustion, gaseous pollutants, soot and PAH, soot and inorganic pollutants, I.C. engine combustion, and ignition and extinction. Attention is given to intricate paths and simple steps in chemical kinetics and combustion, the formation of polycyclic aromatic hydrocarbons by combustion, turbulent flame structure and speed in spark ignition engines, and unresolved problems in SOx, NOx, and soot control in combustion.

Source record↗

NASA NTRSDate not supplied

Contrails Measurement and Testing Capabilities in NASA's Particulate Aerosol Laboratory

The NASA Glenn Research Center Particulate Aerosol Laboratory (PAL) is a ground test facility for studying emissions and contrails at upper atmospheric conditions. The facility consists of a small-scale combustor that generates hot combustion gases and soot nanoparticles, which flow through a transition pipe into a jet nozzle, which exhausts into an altitude chamber. Thermodynamic conditions experienced in flight are matched in the altitude chamber, allowing the study of ice particle formation of simulated aircraft engine exhaust plumes. A non-intrusive optical diagnostic technique based on Mie scattering provides ice particle size, number density, and mass density. A suite of commercial extractive particle measurement instruments provides estimates of soot number density, size, and black carbon mass distributions. Measurements are presented for various fuels at chamber conditions covering an altitude range of 20,000 ft (6 km) to 45,000 ft (14 km) altitude and ambient temperatures from -48°C to -68°C. The data presented demonstrate the effect of soot number density, altitude, and fuel-to-air equivalence ratio on the contrail ice particle formation. Ice mass density measurements are compared to values predicted by a thermodynamic plume similarity solution.

Optical Instrumentation↗

DOE OSTI2024

Gas–Phase Preparation of the 14π Hückel Polycyclic Aromatic Anthracene and Phenanthrene Isomers (C 14 H 10 ) via the Propargyl Addition–BenzAnnulation (PABA) Mechanism

Polycyclic aromatic hydrocarbons (PAHs) imply the missing link between resonantly stabilized free radicals and carbonaceous nanoparticles, commonly referred to as soot particles in combustion systems and interstellar grains in deep space. Whereas gas phase formation pathways to the simplest PAH – naphthalene (C 10 H 8 ) – are beginning to emerge, reaction pathways leading to the synthesis of the 14π Hückel aromatic PAHs anthracene and phenanthrene (C 14 H 10 ) are still incomplete. Here, by utilizing a chemical microreactor in conjunction with vacuum ultraviolet (VUV) photoionization (PI) of the products followed by detection of the ions in a reflectron time-of-flight mass spectrometer (ReTOF-MS), the reaction between the 1'- and 2'-methylnaphthyl radicals (C 11 H 9 •) with the propargyl radical (C 3 H 3 •) accesses anthracene (C 14 H 10 ) and phenanthrene (C 14 H 10 ) via the Propargyl Addition–BenzAnnulation (PABA) mechanism in conjunction with a hydrogen assisted isomerization. Furthermore, the preferential formation of the thermodynamically less stable anthracene isomer compared to phenanthrene suggests a kinetic, rather than a thermodynamics control of the reaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

An experimental and detailed kinetic modeling study of the pyrolysis and oxidation of allene and propyne over a wide range of conditions

Allene and propyne are important intermediates in the pyrolysis and oxidation of higher hydrocarbon fuels, and they are also a major source of propargyl radical formation, which can recombine into different C 6 H 6 isomers and finally produce soot. In a prior work (Panigrahy et al., “A comprehensive experimental and improved kinetic modeling study on the pyrolysis and oxidation of propyne”, Proc. Combust. Inst 38 (2021)), the pyrolysis, ignition , and laminar flame speed of propyne were investigated. To understand the kinetic features of initial fuel breakdown and oxidation of the two C 3 H 4 isomers, new measurements for allene pyrolysis and oxidation are conducted in the present paper at the same operating conditions as those studied previously for propyne. Ignition delay times of allene are measured using a high-pressure shock tube and a heated twin-opposed piston rapid compression machine in the temperature range 690– 1450 K at equivalence ratios of 0.5, 1.0 and 2.0 in ‘air’, and at pressures of 10 and 30 bar. Pyrolysis species measurements of allene and propyne are also performed using a gas chromatography integrated singlepulse shock tube in the temperature range 1000–1700 K at pressure of 2 and 5 bar. Furthermore, laminar flame speeds of allene are measured at elevated gas temperatures of 373 K at pressures of 1 and 2 bar for a wide range of equivalence ratios from 0.6 to 1.5. A newly updated kinetic mechanism developed for this study is the first model that can well reproduce all of the experimental results for both allene and propyne. It is observed that in the pyrolysis process, allene dissociates faster than propyne. Both isomers exhibit similar ignition delay times at high temperatures (>1000 K), while, at intermediate temperatures (770–1000 K) propyne is the faster to ignite, and at lower temperatures (< 770 K) allene becomes more reactive. Furthermore, laminar flame speeds for propyne are found to be slightly faster than those for allene under the conditions studied in this work

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

A Reaction Mechanism for Carbon Soot in Post-Detonation Flows

This report documents the generation of a mechanism to predict the inclusion of carbon soot particles in a high explosive flow. The mechanism includes gasification and oxidation reactions, formation, sublimation, radiation, and agglomeration. Each part of the mechanism is derived from properties in the literature. The influence of each part of the mechanism is explored using simple, example simulations consisting of a 12 mm diameter 2,4,6-Trinitrotoluene charge detonated in ambient air. The mechanism has not been quantitatively compared to experiments. Additional efforts will be required to tune and validate it, which will require continued advancements in experimental diagnostics and simulation techniques.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1990

Down-to-earth studies of carbon clusters

Recent advances in supersonic beam experiments with laser-vaporization sources of clusters have provided some interesting new insights into the nature of the small clusters of carbon, and the processes through which carbon condenses. One cluster in particular, C(sub 60), appears to play a central role. It is argued that this cluster takes the shape of a soccerball: a hollow sphere composed of a shell of 60 carbon atoms connected by a lattice of hexagonal and pentagonal rings, in a pattern of overall icosahedral symmetry. Although C(sub 60) appears to be uniquely stable due to its perfect symmetry, all other even-numbered carbon clusters in the 32 to 100+ atom size range seem to favor similar closed spheroidal forms. These species are interpreted as relatively unreactive side products in condensation reactions of carbon vapor involving spiraling graphitic sheets. The prevalence of C(sub 60) in laser-vaporized carbon vapors and sooting flames suggests that it may be formed readily whenever carbon condenses. Such ready formation and extraordinary stability may have substantial astrophysical implications.

Smalley, R. E.↗

DOE OSTI2020

Identification of engine oil-derived ash nanoparticles and ash formation process for a gasoline direct-injection engine

Engine oil-derived ash particles emitted from internal combustion (IC) engines are unwanted by-products, after oil is involved in in-cylinder combustion process. Since they typically come out together with particulate emissions, no detail has been reported about their early-stage particles other than agglomerated particles loaded on aftertreatment catalysts and filters. To better understand ash formation process during the combustion process, here differently formulated engine oils were dosed into a fuel system of a gasoline direct injection (GDI) engine that produces low soot mass emissions at normal operating conditions to increase the chances to find stand-alone ash particles separated from soot aggregates in the sub-20-nm size range. In addition to them, ash/soot aggregates in the larger size range were examined using scanning transmission electron microscopy (STEM)-X-ray electron dispersive spectroscopy (XEDS) to present elemental information at different sizes of particles from various oil formulations. The STEM-XEDS results showed that regardless of formulated oil type and particle size, Ca, P and C were always contained, while Zn was occasionally found on relatively large particles, suggesting that these elements get together from an early stage of particle formation. The S, Ca and P K-edge X-ray absorption near edge structure (XANES) analyses were performed for bulk soot containing raw ash. The linear combination approach & cross-checking among XANES results proposed that Ca 5 (OH)(PO 4 ) 2 , Ca 3 (PO 4 ) 2 and Zn 3 (PO 4 ) 2 are potentially major chemical compounds in raw ash particles, when combined with the STEM-XEDS results. Despite many reports that CaSO 4 is a major ash chemical when ash found in DPF/GFP systems was examined, it was observed to be rarely present in raw ashes using the S K-edge XANES analysis, suggesting ash transformation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Methyl formate oxidation kinetics up to 100 atm

Methyl formate (MF, CH3OCHO), the simplest ester, is a representative oxygenated fuel with high oxygen content, and low sooting tendency. However, its oxidation behavior under high-pressure and intermediate-temperature conditions remains insufficiently understood, especially where low-temperature peroxy radical chemistry, methanol chemistry, and pressure-dependent reaction pathways play a critical role. In this study, MF oxidation experiments were conducted in the Princeton supercritical-pressure jet-stirred reactor (SP-JSR) at 20 and 100 atm over the temperature range of 400–950 K under both fuel-lean and fuel-rich conditions. Based on the experimental results, an updated HP-Mech was developed by incorporating previous MF sub-mechanisms, expanded low-temperature peroxy pathways, and evaluated pressure-dependent decomposition kinetics. The newly updated HP-Mech shows greatly improved performance in predicting the onset temperature, the key intermediate species fractions, methanol formation, and the progression of MF oxidation across all the experimental conditions. Path flux analysis indicates that MF consumption at the onset stage is dominated by H-abstraction at the methyl site, forming CH2OCHO radicals that lead to the formation and isomerization of O2CH2OCHO, driving low-temperature chain propagation. Moreover, H-abstraction at the formate site forms CH3OCO radicals that preferentially decompose to CH3, initiating the methanol formation pathway linked to CH3O2 and HO2 chemistry. At the same time, HO2 formation is strongly coupled to MF oxidation through multiple MF-derived radical pathways. HCO originates from MF oxidation and acts as a key coupling species linking fuel consumption to HO2 buildup, especially under high-pressure and intermediate-temperature conditions. In addition to this dominant channel, supplementary HO2 formation pathways involving CH3, CH3O, CH2OH, and CH3O2 reacting with O2 further connect methanol chemistry and oxygenated radical chemistry to the HO2 pool, indicating the central role of HO2 in governing MF oxidation. Sensitivity analysis identifies MF with OH/HO2/CH3O2 reactions and the HO2/H2O2/OH sequence as the key factors controlling reactivity in the high-pressure and intermediate-temperature regime. MF directly reacts with OH/HO2/CH3O2 to consume the fuel and produce reactive radicals like CH2OCHO and CH3OCO that undergo subsequent oxidation pathways. Moreover, HO2 recombination suppresses oxidation at lower temperatures, while thermal decomposition of H2O2 accelerates OH production and promotes fuel consumption as temperature increases. The direct formation of active OH from HO2 radicals further completes the mechanism, improving its prediction especially during the oxidation onset stage.

Low-temperature Chemistry↗

NASA NTRS1993

Soot agglomeration in isolated, free droplet combustion

Under the conditions of an isolated, free droplet experiment, hollow, carbonaceous structures, called soot spheres, were observed to form during the atmospheric pressure, low Reynolds number combustion of 1-methylnaphthalene. These structures which are agglomerates composed of smaller spheroidal units result from both thermophoretic effects induced by the envelope flame surrounding each drop and aerodynamic effects caused by changes in the relative gas/drop velocities. A chemically reacting flow model was used to analyze the process of sootshell formation during microgravity droplet combustion. The time-dependent temperature and gas property field surrounding the droplet was determined, and the soot cloud location for microgravity combustion of n-heptane droplets was predicted. Experiments showed that the sooting propensity of n-alkane fuel droplets can be varied through diluent substitution, oxygen-index variations, and ambient pressure reductions.

Choi, M. Y.↗

NASA NTRS1999

Potential Climate Impacts of Engine Particle Emissions

Solid (soot) and liquid (presumed sulfate) particle emissions from aircraft engines may have serious impacts on the atmosphere. While the direct radiative impact of these particles is expected to be small relative to those from natural sources (Atmospheric Effects of Subsonic Aircraft: Interim Assessment of the Advanced Subsonic Technology Program, NASA Ref. Pub. 1400, 1997), their indirect effects on atmospheric chemistry and cloud formation may have a significant impact. The potential impacts of primary concern are the increase of sulfate surface area and accelerated heterogeneous chemical reactions, and the potential for either modified soot or sulfate particles to serve as cloud nuclei which would change the frequency or radiative characteristics of clouds. Volatile (sulfate) particle concentrations measured behind the Concorde aircraft in flight in the stratosphere were much higher than expected from near-field model calculations of particle formation and growth. Global model calculations constrained by these data calculate a greater level of stratospheric ozone depletion from the proposed High speed Civil Transport (HSCT) fleet than those without particle emission. Soot particles have also been proposed as important in heterogeneous chemistry but this remains to be substantiated. Aircraft volatile particle production in the troposphere has been shown by measurements to depend strongly on fuel sulfur content. Sulfate particles of sufficient size are known to provide a good nucleating surface for cloud growth. Although pure carbon soot is hydrophobic, the solid particle surface may incorporate more suitable nucleating sites. The non-volatile (soot) particles also tend to occupy the large end of aircraft particle size spectra. Quantitative connection between aircraft particle emissions and cloud modification has not been established yet, however, even small changes in cloud amount or properties could have a significant effect on the radiative balance of the atmosphere.

Kawa, S. Randy↗

NASA NTRS1983

Review of alternative fuels data bases

Based on an analysis of the interaction of fuel physical and chemical properties with combustion characteristics and indicators, a ranking of the importance of various fuel properties with respect to the combustion process was established. This ranking was used to define a suite of specific experiments whose objective is the development of an alternative fuels design data base. Combustion characteristics and indicators examined include droplet and spray formation, droplet vaporization and burning, ignition and flame stabilization, flame temperature, laminar flame speed, combustion completion, soot emissions, NOx and SOx emissions, and the fuels' thermal and oxidative stability and fouling and corrosion characteristics. Key fuel property data is found to include composition, thermochemical data, chemical kinetic rate information, and certain physical properties.

Harsha, P. T.↗

NASA NTRS2015

Quantitative Measurements of Electronically Excited CH Concentration in Normal Gravity and Microgravity Coflow Laminar Diffusion Flames

With the conclusion of the SLICE campaign aboard the ISS in 2012, a large amount of data was made available for the analysis of the effect of microgravity on laminar coflow diffusion flames. Previous work focused on the study of sooty flames in microgravity as well as the ability of numerical models to predict its formation in a simplified buoyancy-free environment. The current work shifts the investigation to soot-free flames, putting an emphasis on the chemiluminescence emission from electronically excited CH (CH*). This radical species is of significant interest in combustion studies: it has been shown that the electronically excited CH spatial distribution is indicative of the flame front position and, given the relatively simple diagnostic involved with its measurement, several works have been done trying to understand the ability of electronically excited CH chemiluminescence to predict the total and local flame heat release rate. In this work, a subset of the SLICE nitrogen-diluted methane flames has been considered, and the effect of fuel and coflow velocity on electronically excited CH concentration is discussed and compared with both normal gravity results and numerical simulations. Experimentally, the spectral characterization of the DSLR color camera used to acquire the flame images allowed the signal collected by the blue channel to be considered representative of the electronically excited CH emission centered around 431 nm. Due to the axisymmetric flame structure, an Abel deconvolution of the line-of-sight chemiluminescence was used to obtain the radial intensity profile and, thanks to an absolute light intensity calibration, a quantification of the electronically excited CH concentration was possible. Results show that, in microgravity, the maximum flame electronically excited CH concentration increases with the coflow velocity, but it is weakly dependent on the fuel velocity; normal gravity flames, if not lifted, tend to follow the same trend, albeit with different peak concentrations. Comparisons with numerical simulations display reasonably good agreement between measured and computed flame lengths and radii, and it is shown that the integrated electronically excited CH emission scales proportionally to the computed total heat release rate; the two-dimensional electronically excited CH spatial distribution, however, does not appear to be a good marker for the local heat release rate.

chemiluminescence↗

NASA NTRS2015

Quantitative Measurements of CH* Concentration in Normal Gravity and Microgravity Coflow Laminar Diffusion Flames

With the conclusion of the SLICE campaign aboard the ISS in 2012, a large amount of data was made available for the analysis of the effect of microgravity on laminar coflow diffusion flames. Previous work focused on the study of sooty flames in microgravity as well as the ability of numerical models to predict its formation in a simplified buoyancy-free environment. The current work shifts the investigation to soot-free flames, putting an emphasis on the chemiluminescence emission from electronically excited CH (CH*). This radical species is of significant interest in combustion studies: it has been shown that the CH* spatial distribution is indicative of the flame front position and, given the relatively simple diagnostic involved with its measurement, several works have been done trying to understand the ability of CH* chemiluminescence to predict the total and local flame heat release rate. In this work, a subset of the SLICE nitrogen-diluted methane flames has been considered, and the effect of fuel and coflow velocity on CH* concentration is discussed and compared with both normal gravity results and numerical simulations. Experimentally, the spectral characterization of the DSLR color camera used to acquire the flame images allowed the signal collected by the blue channel to be considered representative of the CH* emission centered around 431 nm. Due to the axisymmetric flame structure, an Abel deconvolution of the line-of-sight chemiluminescence was used to obtain the radial intensity profile and, thanks to an absolute light intensity calibration, a quantification of the CH* concentration was possible. Results show that, in microgravity, the maximum flame CH* concentration increases with the coflow velocity, but it is weakly dependent on the fuel velocity; normal gravity flames, if not lifted, tend to follow the same trend, albeit with different peak concentrations. Comparisons with numerical simulations display reasonably good agreement between measured and computed flame lengths and radii, and it is shown that the integrated CH* emission scales proportionally to the computed total heat release rate; the two-dimensional CH* spatial distribution, however, does not appear to be a good marker for the local heat release rate.

microgravity↗

NASA NTRS1953

Supersaturation in the spontaneous formation of nuclei in water vapor

According to experience, a certain supersaturation is required for condensation of water vapor in the homogeneous phase; that is, for inception of the condensation, at a prescribed temperature, the water vapor partial pressure must lie above the saturation pressure. The condensation starts on so-called condensation nuclei. Solid or liquid suspended particles may serve as nuclei; these particles may either a priori be present in the gas phase (dust, soot), or may spontaneously be formed from the vapor molecules to be condensed themselves. Only the second case will be considered. Gas ions which facilitate the spontaneous formation of nuclei may be present or absent. The supersaturations necessary for spontaneous nucleus formation are in general considerable higher than those in the presence of suspended particles.

CONDENSATION↗

NASA NTRS1988

The global Cretaceous-Tertiary fire: Biomass or fossil carbon

The global soot layer at the K-T boundary indicates a major fire triggered by meteorite impact. However, it is not clear whether the principal fuel was biomass or fossil carbon. Forests are favored by delta value of C-13, which is close to the average for trees, but the total amount of elemental C is approximately 10 percent of the present living carbon, and thus requires very efficient conversion to soot. The PAH was analyzed at Woodside Creek, in the hope of finding a diagnostic molecular marker. A promising candidate is 1-methyl-7-isopropyl phenanthrene (retene,), which is probably derived by low temperature degradation of abietic acid. Unlike other PAH that form by pyrosynthesis at higher temperatures, retene has retained the characteristic side chains of its parent molecule. A total of 11 PAH compounds were identified in the boundary clay. Retene is present in substantial abundance. The identification was confirmed by analysis of a retene standard. Retene is characteristic of the combustion of resinous higher plants. Its formation depends on both temperature and oxygen access, and is apparently highest in oxygen-poor fires. Such fires would also produce soot more efficiently which may explain the high soot abundance. The relatively high level of coronene is not typical of a wood combustion source, however, though it can be produced during high temperature pyrolysis of methane, and presumably other H, C-containing materials. This would require large, hot, low O2 zones, which may occur only in very large fires. The presence of retene indicates that biomass was a significant fuel source for the soot at the Cretaceous-Tertiary boundary. The total amount of elemental C produced requires a greater than 3 percent soot yield, which is higher than typically observed for wildfires. However, retene and presumably coronene imply limited access of O2 and hence high soot yield.

Gilmour, Iain↗

NASA NTRS1990

An ionic mechanism of carbon formation in flames

The formation of incipient carbon in flames can be described by a series of elementary reactions in which the precursor of soot is the ion C3H3+, and the major building block is acetylene, polyacetylenes, or other hydrocarbon fragments which are present in large concentrations. The precursor ion is produced by nonequilibrium chemi-ionization reactions, e.g., CH asterisk plus C2H2 yields C3H3+ plus e or CH asterisk plus O yields CHO+ plus e. The CHO+ rapidly becomes C3H3+ through a series of ion-molecule reactions. The chemi-ion then adds acetylene in a series of very rapid ion-molecule reactions producing larger and larger ions. Ions isomerize very rapidly to produce aromatic structures overcoming one of the major problems with neutral species mechanisms: how to form the first carbon ring. As the ions grow, their recombination rate coefficients with electrons increase so that the larger ions are removed by dissociative recombination. These neutral species now continue to grow by the addition of more acetylene producing even larger neutral species. With increasing size, the rate coefficient of electron attachment also increases causing the reaction to become important, depending upon the temperature. Appreciable concentrations of negative ions shift the ion removal process to dissociative ion-ion recombination, which is orders of magnitude slower than ion-electron recombination. As the neutral species continue to grow by the addition of acetylene, they gradually take on the aspect of particles, i.e., the bulk properties of the substance CxHy dominate over the chemical properties. This change is gradual and there is no distinct size at which a large molecule becomes a particle. Evidence will be presented supporting the above mechanism. All of the ions proposed in the mechanism have been observed by mass spectrometric analysis, their concentrations measured, and their rates of reaction in the flame environment determined to be adequate to account for the observed rate of formation of carbon.

Calcote, H. F.↗

DOE OSTI2021

Multitude Characterization and Prediction of DOE Advanced Biofuels Properties

Advanced multitude of experiments ranging from the liquid fuel to combustion are conducted on Co-OPTIMA fuels to aid the characterization of the fuels. The series of targeted experiments characterized Co-OPTIMA fuel spray atomization, flame topology, flame speed, autoignition, volatility, viscosity, soot/coking, and compatibility. The fuels are selected and prioritized based on input from national lab members. The research characterized and predicted biomass-based, low greenhouse gas fuels and blends combustion, autoignition, and physical properties of mixtures of identified compounds at engine-relevant conditions, in particular those properties that blend non-linearly. The main challenge of Co-OPTIMA is the evaluation of a variety of biofuels and blends in all the reaction conditions that might be encountered in new high-efficiency engines. Despite the improved high-throughput experimental techniques, it seems unlikely that all of the performance metrics could be measured for all relevant petroleum derived, bio-derived molecules and mixtures, and reaction conditions. A series of targeted experiments ranging from the liquid fuel to the combustion process is required, and to extract the maximum information from each experiment. These targeted experiments evaluated how a specific fuel will perform in an engine. The series of targeted experiments are as follows: (a) Spray Atomization, Vaporization and Droplet Formation (b) Combustion Flame and Local Fuel/Air Image-Based Measurements (c) Laminar Flame Speed Measurements (d) Autoignition and Soot Measurements (e) Synchrotron Coupled Fundamental Autoignition Experiments (f) Fuel Coking and Hot Surface Deposit g) Fuel Volatility Measurements (h) Viscosity Measurements (i) Seal Flexible Fuel Compatibility These experimental processes provide an essential pathway for the prediction of fuel behaviors in engines and systematic process for fuel down select.

09 BIOMASS FUELS↗