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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Numerical Investigation of Ammonia/n-Heptane Dual-Fuel Spray Flames Using Large Eddy Simulations

Diesel engines are extensively used in heavy-duty transportation, power generation, and marine vehicles due to their superior thermal efficiency and extended high-load operability compared to spark ignition (SI) engines. However, combustion in diesel engines is generally characterized by locally rich fuel–air mixtures and high combustion temperatures, causing significant amounts of soot and NO x emissions from these engines. Utilizing carbon-free alternative fuels and enhancing fuel efficiency represent promising strategies to mitigate greenhouse gas (GHG) and other emissions in the heavy-duty transportation sector. In this context, ammonia (NH 3 ), as a hydrogen carrier, has received significant attention as a viable substitute for hydrocarbon fuels due to its carbon-free composition, relatively high energy density, and well-established infrastructure. Many previous studies have considered combustion and emission characteristics of ammonia-hydrocarbon fuel blends in engines and simplified flames. But, detailed investigations on the effects of ammonia on the performance of hydrocarbon fuels under engine conditions are lacking. In the present study, we perform large eddy simulations (LES) of the ignition and flame processes in a constant-volume combustion reactor, where n-heptane is injected in an ammonia/air ambient mixture in a diesel-like environment. A detailed and validated reaction mechanism containing 302 species and 1981 reactions is employed. The Engine Combustion Network Spray H experimental data is used to validate the spray model under both non-reacting and reacting conditions. Dual-fuel combustion is simulated using the well-stirred reactor (WSR) approach. Results are presented for two spray cases: (1) single fuel (SF) with n-heptane injected into a mixture of air and combustion products and (2) dual-fuel (DF) with the injection of n-heptane in a mixture of air, ammonia, and combustion products. It is observed that the presence of ammonia has a significant effect on the ignition and flame development processes. With ammonia addition, both the first- and second-stage ignition delay times increase, but the effect of ammonia on the second-stage ignition is significantly more prominent. In addition, the ignition kernel size and growth rate decrease noticeably. For SF spray, the main ignition is characterized by multiple ignition kernels near the spray tip, whereas for DF spray, a single relatively small ignition kernel forms and grows slowly in the downstream direction. The flame development and the final quasi-steady flame structure are also modified due to ammonia. Here, the outcome of this research would enable a better understanding of ammonia–diesel dual-fuel spray flame behavior and guide the development of associated engine combustion strategies.

ammonia↗
NASA NTRS1974

High pressure combustion of liquid fuels

Measurements were made of the burning rates and liquid surface temperatures for a number of alcohol and n-paraffin fuels under natural and forced convection conditions. Porous spheres ranging in size from 0.64-1.9 cm O.D. were emloyed to simulate the fuel droplets. The natural convection cold gas tests considered the combustion in air of methanol, ethanol, propanol-1, n-pentane, n-heptane, and n-decane droplets at pressures up to 78 atmospheres. The pressure levels of the natural convection tests were high enough so that near critical combustion was observed for methanol and ethanol vaporization rates and liquid surface temperature measurements were made of droplets burning in a simulated combustion chamber environment. Ambient oxygen molar concentrations included 13%, 9.5% and pure evaporation. Fuels used in the forced convection atmospheric tests included those listed above for the natural convection tests. The ambient gas temperature ranged from 600 to 1500 K and the Reynolds number varied from 30 to 300. The high pressure forced convection tests employed ethanol and n-heptane as fuels over a pressure range of one to 40 atmospheres. The ambient gas temperature was 1145 K for the two combustion cases and 1255 K for the evaporation case.

Canada, G. S.↗
DOE OSTI2025

Internally Catalyzed Hydrogen Atom Transfer (I-CHAT)—A New Class of Reactions in Combustion Chemistry

The current paradigm of low-T combustion and autoignition of hydrocarbons is based on the sequential two-step oxygenation of fuel radicals. The key chain-branching occurs when the second oxygenation adduct (OOQOOH) is isomerized releasing an OH radical and a key ketohydroperoxide (KHP) intermediate. The subsequent homolytic dissociation of relatively weak O–O bonds in KHP generates two more radicals in the oxidation chain leading to ignition. Based on the recently introduced intramolecular “catalytic hydrogen atom transfer” mechanism (J. Phys. Chem. 2024, 128, 2169), abbreviated here as I-CHAT, we have identified a novel unimolecular decomposition channel for KHPs to form their classical isomers—enol hydroperoxides (EHP). The uncertainty in the contribution of enols is typically due to the high computed barriers for conventional (“direct”) keto–enol tautomerization. Remarkably, the I-CHAT dramatically reduces such barriers. The novel mechanism can be regarded as an intramolecular version of the intermolecular relay transfer of H-atoms mediated by an external molecule following the general classification of such processes (Catal. Rev.-Sci. Eng. 2014, 56, 403). Here, we present a detailed mechanistic and kinetic analysis of the I-CHAT-facilitated pathways applied to n-hexane, n-heptane, and n-pentane models as prototype molecules for gasoline, diesel, and hybrid rocket fuels. We particularly examined the formation kinetics and subsequent dissociation of the γ-enol-hydroperoxide isomer of the most abundant pentane-derived isomer γ-C5-KHP observed experimentally. To gain molecular-level insight into the I-CHAT catalysis, we have also explored the role of the internal catalyst moieties using truncated models. All applied models demonstrated a significant reduction in the isomerization barriers, primarily due to the decreased ring strain in transition states. In addition, the longer-range and sequential H-migration processes were also identified and illustrated via a combined double keto–enol conversion of heptane-2,6-diketo-4-hydroperoxide as a potential chain-branching model. To assess the possible impact of the I-CHAT channels on global fuel combustion characteristics, we performed a detailed kinetic analysis of the isomerization and decomposition of γ-C5-KHP comparing I-CHAT with key alternative reactions—direct dissociation and Korcek channels. Calculated rate parameters were implemented into a modified version of the n-pentane kinetic model developed earlier using RMG automated model generation tools (ACS Omega, 2023, 8, 4908). Simulations of ignition delay times revealed the significant effect of the new pathways, suggesting an important role of the I-CHAT pathways in the low-T combustion of large alkanes.

Biochemistry & Molecular Biology↗
NASA NTRS1972

Frequency response of a vaporization process to distorted acoustic disturbances

The open-loop response properties expressed as the mass vaporized in phase and out of phase with the pressure oscillations were numerically evaluated for a vaporizing n-heptane droplet. The evaluation includes the frequency dependence introduced by periodic oscillation in droplet mass and temperature. A given response was achieved over a much broader range of frequency with harmonically distorted disturbances than with sinusoidal disturbances. The results infer that distortion increases the probability of incurring spontaneous and triggered instability in any rocket engine combustor by broadening the frequency range over which the vaporization process can support an instability.

Heidmann, M. F.↗
NASA NTRS1972

Auto-ignition of hydrocarbons behind reflected shock waves.

The paper reports on the study of auto-ignition of hydrocarbon-oxygen mixtures behind reflected shock waves. Because of their bearing on the problem of knock in internal combustion engines, n-heptane and iso-octane were chosen as the combustible species. Their stoichiometric mixtures with oxygen had to be diluted with 70% argon to reduce the influence of the boundary layer. Photographic records demonstrated the existence of two different modes of ignition, as has been previously established for the hydrogen-oxygen system. The pressure-temperature limits between these regions of mild and strong ignition were determined. From the same experimental tests, induction time data were obtained over the pressure range of 1-4 atm and the temperature interval of 1200-1700 K.

Vermeer, D. J.↗
NASA NTRS1973

Fuel droplet burning rates at high pressures.

Combustion of methanol, ethanol, propanol-1, n-pentane, n-heptane, and n-decane was observed in air under natural convection conditions, at pressures up to 100 atm. The droplets were simulated by porous spheres, with diameters in the range from 0.63 to 1.90 cm. The pressure levels of the tests were high enough so that near-critical combustion was observed for methanol and ethanol. Due to the high pressures, the phase-equilibrium models of the analysis included both the conventional low-pressure approach as well as high-pressure versions, allowing for real gas effects and the solubility of combustion-product gases in the liquid phase. The burning-rate predictions of the various theories were similar, and in fair agreement with the data. The high-pressure theory gave the best prediction for the liquid-surface temperatures of ethanol and propanol-1 at high pressure. The experiments indicated the approach of critical burning conditions for methanol and ethanol at pressures on the order of 80 to 100 atm, which was in good agreement with the predictions of both the low- and high-pressure analysis.

Canada, G. S.↗
NASA NTRS1974

Hydrocarbons identified in extracts from estuarine water accommodated no. 2 fuel oil by gas chromatography-mass spectrometry

Results are presented on a computerized gas chromatograph-mass spectrometer analysis of methylene chloride and n-heptane extracts of a No. 2 fuel oil accommodated estuarine water sample. The analytical method is briefly described, and the limitations on the identifications are categorized. Some attempt was made to determine major and trace constituents in the water accommodate. Altogether 66 hydrocarbon compounds were identified specifically, and 75 compounds were partially identified. Seven compounds could be recognized as major constituents of the water accommodated oil and ten were present only as traces. The aromatic compounds found were alkyl benzenes, naphthalene, tetralin, indane, biphenyl, fluorene, anthracene, and some of their alkyl substituted isomers in the range of carbon numbers C7 to C15. Four n-alkanes, C10 to C13, were found along with four other assorted hydrocarbons.

Lewis, B. W.↗
NASA NTRS1955

Chemical Action of Halogenated Agents in Fire Extinguishing

The action of halogenated agents in preventing flame propagation in fuel-air mixtures in laboratory tests is discussed in terms of a possible chemical mechanism. The mechanism chosen is that of chain-breaking reactions between agent and active particles (hydrogen and oxygen atoms and hydroxyl radicsls). Data from the literature on the flammability peaks of n-heptane agent-air mixtures are treated. Ratings of agent effectiveness in terms of the fuel equivalent of the agent, based on both fuel and agent concentrations at the peak, are proposed as preferable to ratings in terms of agent concentration alone. These fuel-equivalent ratings are roughly correlated by reactivities assigned to halogen and hydrogen atoms in the agent molecules. It is concluded that the presence of hydrogen in agent need not reduce its fire-fighting ability, provided there is enough halogen to make the agent nonflammable. A method is presented for estimating from quenching-distance data a rate constant for the reaction of agent with active particles. A quantitative result is obtained for methyl bromide. This rate constant predicts the observed peak concentration of methyl bromide quite well. However, more data are needed to prove the validity of the method. The assumption that hal.ogenatedagents act mainly by chain-bresking reactions with active particles is consistent with the experimental facts and should help guide the selection of agents for further tests.

Belles, Frank E.↗
NASA NTRS1953

Ignition Delays of Alkyl Thiophosphites with White and Red Fuming Nitric Acids Within Temperature Range 80 to -105 F

Ignition delays of alkyl thiophosphites were obtained in a modified open-cup apparatus and a small-scale rocket engine apparatus. At -40 F, mixed alkyl thiophosphites gave short delays with white fuming nitric acid containing 2 percent water and red fuming nitric acids of widely varying compositions. At -40 F and higher, triethyl trithiophosphite blended with as much as 40 percent n-heptane gave satisfactory self-igniting properties at temperatures as low as -76 F.

FUELS - PROPERTIES PHYSICAL AND CHEMICAL↗
NASA NTRS1940

Testing of high-octane fuels in the single-cylinder airplane engine

One of the most important properties of aviation fuels for spark-ignition engines is their knock rating. The CFR engine tests of fuels of 87 octane and above does not always correspond entirely to the actual behavior of these fuels in the airplane engine. A method is therefore developed which, in contrast to the octane number determination, permits a testing of the fuel under various temperatures and fuel mixture conditions. The following reference fuels were employed: 1) Primary fuels; isooctane and n-heptane; 2) Secondary fuels; pure benzene and synthetic benzine.

Seeber, Fritz↗
NASA NTRS1966

Fully Deuterated Aliphatic Hydrocarbons Obtained From Iron Carbide Treated with DCl and D2O

According to Oparin, Mendeleev thought that the origin of petroleum was the result of the hydrolysis of iron carbides by superheated steam under pressure from the deep interior of the Earth through geological formations where the metal carbides exist. As early as 1877, Mendeleev described the reaction leading to the synthesis of hydrocarbons according to the general equation 3Fe(sub m)C(sub n) + mH2O yields mFe3O4 + C(sub 3n)H(sub 8m). Other experimental studies on the production of hydrocarbons from cast iron have been reported. Because of the possibility that hydrocarbons may have been trapped within the carbon matrix of the cast iron, which usually has a high content of carbon, we have studied the reaction of pure iron carbide with deuterium chloride and deuterated water. This was done in order to distinguish any newly formed deuterated hydrocarbons from any possible impurities of trapped hydrocarbons. The experiments were carried out by simply allowing iron carbide to react with concentrated deuterium chloride in D2O. The volatile hydrocarbon fraction examined by gas chromatography-mass spectrometry (GC/MS), using a Finnigan 1020/OWA instrument. contained low molecular weight hydrocarbons in a range C3 to C7. Lower molecular weight hydrocarbons were not detected by GC/MS because the MS scanning mode was preset above mass 40 to exclude components of air. The identified hydrocarbons are similar to those obtained under prebiotic conditions using high frequency discharge. The hydrocarbons found in common were propane, butane, pentane, 3-methylpentane, hexane, and heptane. The percent yields decline with increasing carbon number (propane 11%, n-heptane 1%). Similar results have been obtained by the direct treatment of metal carbides by pulse laser vaporization mass spectrometry. These results show that the hydrolysis of iron carbides may have been a significant source of hydrocarbons on the primitive Earth. There appears to be a predominance of straight chain isomers, which may have been important in the prebiotic synthesis of membrane-forming compounds.

Marquez, C.↗