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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 OSTI2016

Comparison of the safety-related physical and combustion properties of liquid hydrogen and liquid natural gas in the context of the SF-BREEZE high-speed fuel-cell ferry

Here, we review liquid hydrogen (LH 2 ) as a maritime vessel fuel, from descriptions of its fundamental properties to its practical application and safety aspects, in the context of the San Francisco Bay Renewable Energy Electric Vessel with Zero Emissions (SF-BREEZE) high-speed fuel-cell ferry. Since marine regulations have been formulated to cover liquid natural gas (LNG) as a primary propulsion fuel, we frame our examination of LH 2 as a comparison to LNG, for both maritime use in general, and the SF-BREEZE in particular. Due to weaker attractions between molecules, LH 2 is colder than LNG, and evaporates more easily. We describe the consequences of these physical differences for the size and duration of spills of the two cryogenic fuels. The classical flammability ranges are reviewed, with a focus on how fuel buoyancy modifies these combustion limits. We examine the conditions for direct fuel explosion (detonation) and contrast them with initiation of normal (laminar) combustion. Direct fuel detonation is not a credible accident scenario for the SF-BREEZE. For both fuels, we review experiments and theory elucidating the deflagration to detonation transition (DDT). LH 2 fires have a shorter duration than energy-equivalent LNG fires, and produce significantly less thermal radiation. The thermal (infrared) radiation from hydrogen fires is also strongly absorbed by humidity in the air. Hydrogen permeability is not a leak issue for practical hydrogen plumbing. We describe the chemistry of hydrogen and methane at iron surfaces, clarifying their impact on steel-based hydrogen storage and transport materials. These physical, chemical and combustion properties are pulled together in a comparison of how a LH 2 or LNG pool fire on the Top Deck of the SF-BREEZE might influence the structural integrity of the aluminum deck. Neither pool fire scenario leads to net heating of the aluminum decking. Overall, LH 2 and LNG are very similar in their physical and combustion properties, thereby posing similar safety risks. For ships utilizing LH 2 or LNG, precautions are needed to avoid fuel leaks, minimize ignition sources, minimize confined spaces, provide ample ventilation for required confined spaces, and to monitor the enclosed spaces to ensure any fuel accumulation is detected far below the fuel/air mix threshold for any type of combustion.

08 HYDROGEN↗
DOE OSTI2025

Co-optimization of fuel properties, combustion system geometry, and injection strategy for conventional diesel fuel

Here, studies have shown that fuel properties can impact an engine’s operation in several ways, including ignition delay, sooting tendency, mixture formation, and combustion temperature. In mixing-controlled compression ignition (MCCI) engines, the fuel system design and piston bowl geometry significantly affect combustion performance and emissions. Based on current information, it is difficult to draw conclusions about fuel property effects and sensitivities. The central fuel hypothesis approach used in the US Department of Energy Co-Optima program has worked well for spark ignition fuels: identifying critical fuel property ranges is sufficient to screen fuel blends that are expected to maximize efficiency and reduce pollutant emissions. However, for MCCI-relevant fuels, the information gained from past studies is not sufficient to build such a merit function or to allow for performing a similar screening of fuel blends. It is hypothesized that a co-optimization of a fuel’s physical and chemical properties, combustion system geometry, and injection strategy could leverage synergies between the effects of the fuel properties and geometries, resulting in improved performance over state-of-the-art. A machine learning–assisted unconstrained global optimization algorithm was used to explore a design space comprising 23 independent variables. The results show that physical property effects were minimal even for large variations in fuel properties, and the only interaction effect that was observed was the effect of varied fuel density parameters on fuel/air mixture formation. Nevertheless, these interactions were not sufficient in magnitude to significantly affect optimization results. Therefore, analysis of the results suggests that fuel physical properties cannot be leveraged in a co-optimization context to increase engine efficiency.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2017

Influence of Organically Modified Nanoclay on Thermal and Combustion Properties of Bagasse Reinforced HDPE Nanocomposites

The nanocomposites of high density polyethylene (HDPE)/bagasse flour (BF) with different contents of the organomodified montmorillonite (OMMT) were produced by melt blending process. The thermal stability and combustion behavior of nanocomposites were characterized by thermogravimetric analysis (TGA), differential scanning calorimetry, and cone calorimeter tests. The results of TGA data of the nanocomposites indicated that the OMMT greatly enhanced the thermal stability, and char residues of the HDPE/BF blends gradually increased with increasing the OMMT content. The activation energy was determined to describe the energy consumption of the initiation of the thermal degradation process. The composites produced with the 6 phc OMMT had the highest activation energy values among the evaluated composites (106 kJ/mol), whereas composites without nanoclay exhibited the lowest one. Furthermore, as the OMMT was incorporated into the nanocomposites, the melting temperature (T{sub m}), crystallization temperature (T{sub c}) melting enthalpy (∆H{sub m}) and crystallinity (X{sub c}) of HDPE/BF blends increased. The findings showed that the OMMT effectively boosted the flame retardancy of nanocomposites due to the formation of the carbonaceous silicate char shields delayed time to ignition and the combustion process was remarkably hindered.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Southwestern U.S. Biomass Burning Smoke Hygroscopicity: The Role of Plant Phenology, Chemical Composition, and Combustion Properties

Biomass burning emissions have substantially increased with continued warming and drying in the southwestern U.S., impacting air quality and atmospheric processes. To better quantify impacts of biomass burning aerosols, an extensive laboratory study of fresh smoke emissions was conducted at Los Alamos National Laboratory. Laboratory burn experiments with selected native and invasive southwestern U.S. fuels were used to elucidate the role of fuel type, chemical composition, and ignition method on the hygroscopicity of smoke. Here we focus on a custom controlled relative humidity (RH) nephelometry system using the direct measurement of aerosol light scattering with two nephelometers—one at dry conditions and one at a controlled high RH (RH ~ 85%). Aerosol hygroscopicity was highly variable with the enhancement in light scattering coefficient in the range of 1.02 < f (RH = 85%) < 2.1 and corresponding to the kappa parameter (κ neph ) ranging from ~0 to 0.18. Hygroscopicity is determined primarily by the fuel's inorganic ion content. For example, invasive halophytes with high inorganic salt content exhibit much greater water uptake than native coniferous species with low inorganic content. Combustion temperature and phase, flaming or smoldering, play a secondary role in the water uptake of smoke. High–temperature ignition methods create flaming conditions that enhance hygroscopicity while lower–temperature smoldering conditions diminish hygroscopicity. Our results construct an empirical relation between κ neph and the inorganic content of the fuel and smoke to predict water uptake.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Understanding Isomeric Effects on Properties of Aviation Fuels via a Group Contribution Method: Preprint

The molecular composition of aviation fuels, including conventional and sustainable aviation fuels (SAFs), significantly influences their performance, safety, and environmental impact. This study examines the effect of isomeric variation for compounds with the same carbon number and chemical family on key fuel properties, focusing on compounds commonly found in conventional jet fuels and SAFs. A group contribution method (GCM) is employed to predict thermophysical and combustion properties, providing an efficient analytical approach to evaluate the contributions of individual compounds to overall fuel mixture behavior. As part of this work, we introduce FuelLib, an open-source Python tool built around the GCM, to calculate individual compound and fuel mixture properties using various mixing rules. Our work evaluates whether the GCM can capture isomeric effects, that are often overlooked in traditional fuel property estimation. This is particularly important for SAFs, which often are composed of a more limited set of compound classes than conventional fuels, making isomeric differences more critical. Two-dimensional gas chromatography (GCxGC) data, which can be obtained from small fuel samples, provides weight percentages of compounds grouped by chemical family and carbon number rather than detailed information about individual compounds. As a result, assumptions must be made when decomposing GCxGC data into functional groups for GCM applications. Using GCxGC data, we show that the FuelLib tool can be used to predict the fuel properties of conventional jet fuels, with validation against experimental data. The provided tool enables researchers to predict fuel properties of candidate fuels and supports the design of new SAFs at both the component and mixture levels. This capability provides a foundation for studying fuel and combustion properties during SAF development, reducing reliance on costly experimental methods and advancing progress toward certification of new SAFs.The molecular composition of aviation fuels, including conventional and sustainable aviation fuels (SAFs), significantly influences their performance, safety, and environmental impact. This study examines the effect of isomeric variation for compounds with the same carbon number and chemical family on key fuel properties, focusing on compounds commonly found in conventional jet fuels and SAFs. A group contribution method (GCM) is employed to predict thermophysical and combustion properties, providing an efficient analytical approach to evaluate the contributions of individual compounds to overall fuel mixture behavior. As part of this work, we introduce FuelLib, an open-source Python tool built around the GCM, to calculate individual compound and fuel mixture properties using various mixing rules. Our work evaluates whether the GCM can capture isomeric effects, that are often overlooked in traditional fuel property estimation. This is particularly important for SAFs, which often are composed of a more limited set of compound classes than conventional fuels, making isomeric differences more critical. Two-dimensional gas chromatography (GCxGC) data, which can be obtained from small fuel samples, provides weight percentages of compounds grouped by chemical family and carbon number rather than detailed information about individual compounds. As a result, assumptions must be made when decomposing GCxGC data into functional groups for GCM applications. Using GCxGC data, we show that the FuelLib tool can be used to predict the fuel properties of conventional jet fuels, with validation against experimental data. The provided tool enables researchers to predict fuel properties of candidate fuels and supports the design of new SAFs at both the component and mixture levels. This capability provides a foundation for studying fuel and combustion properties during SAF development, reducing reliance on costly experimental methods and advancing progress toward certification of new SAFs.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

Systematically derived thermodynamic properties for alkane oxidation

Key combustion properties, such as ignition delay time, show strong sensitivity to the thermochemistry of the main species in the standard radical oxidation pathway at low temperatures (600-1000K). Significant uncertainties persist in current estimates of thermodynamic properties, particularly for the larger species of relevance to common practical fuels. In this article, we use advanced computational schemes to evaluate thermodynamic properties for the fuel, fuel radical, peroxy, hydroperoxy-alkyl radical, and hydroperoxide species for a set of 17 fuels containing up to 9 carbon atoms, and with various degrees of branching in the alkane backbone. The procedure, termed STAR-1D, combines conformer sampling to find the minimum geometry, B2PLYP-D3/cc-pVTZ harmonic frequency evaluations, and omega B97X-D/cc-pVTZ one-dimensional torsional mapping. It includes two physically-based scaling routines: a frequency-dependent scaling to B2PLYP-D3/cc-pVTZ anharmonic frequencies and a scaling of one-dimensional omega B97X-D/ccpVTZ torsional profiles to reproduce the product of the B2PLYP-D3/cc-pVTZ frequencies in the harmonic limit. Substantive comparisons with existing experimental databases, together with careful examinations of key theoretical assumptions, are used to explore the accuracy of the predictions. These computationally intensive explorations of 195 species were facilitated by automated thermochemistry software. Further, high accuracy 0 K heats of formation from a separate study are used with the STAR-1D computations to generate NASA polynomial representations. In addition to their intrinsic value, the present results also provide a reliable database for the optimization of group additivity or machine learning schemes for scaling to larger combustion systems. Towards this end a complementary extensive conformational analysis is carried out for the medium sized species and the thermodynamic properties of the lowest energy hydrogen-bonded and non-hydrogen bonded conformers are contrasted for larger hydroperoxy-alkyl radical species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Production, fuel properties and combustion testing of an iso-olefins blendstock for modern vehicles

With the increasing pressure to decarbonize the transportation sector, exploring strategies that can reduce emissions from light-duty vehicles (LDV) has become critical. Bioblendstocks that allow for higher engine efficiency and fuel economy could complement vehicle electrification and help reach carbon neutrality by 2050. In this context, the potential of a mixture of iso-olefins as a bioblendstock was investigated for multimode boosted spark-ignition (SI)/advanced compression ignition (ACI) engine operation designed to achieve higher overall vehicle fuel economy. By establishing the relationship between the molecular structure of iso-olefins and research octane number (RON), octane sensitivity (S) (i.e., the difference between RON and motor octane number [MON]), and phi-sensitivity a dimethyl-hexenes rich olefins mixture (DMHROM) was identified as a preferred blendstock for SI/ACI combustion engines. Here, a pathway for DMHROM production from biomass-derived ethanol was developed and scaled up. More than 1 gallon of DMHROM blendstock was produced for fuel properties assessment including engine testing. Measurements in a Cooperative Fuel Research Engine showed that the DMHROM blendstock possesses a RON of 94 and S of 13.5, and blends synergistically. Rapid compression machine tests coupled with single-cylinder gasoline direct injection engine measurements demonstrated the 20 vol.% DMHROM blend has higher phi-sensitivity than an olefin-free gasoline base fuel and a typical California Reformulated Gasoline Blendstock for Oxygenate Blending (CARBOB) gasoline fuel. These results demonstrate the potential of DMHROM for improving gasoline fuel performance and quality for operation under ACI conditions. The effectiveness of the aftertreatment system in mitigating emissions was verified and showed that the pure DMHROM blendstock and 20 vol.% blend would not increase non-methane organic gases, NO x , and carbon monoxide (CO) emissions. The DMHROM blendstock was found to slightly decrease sooting tendency when added to a gasoline-base fuel (i.e., ~6% reduction at 20 vol.% blending level). Oxidation stability and lubricant compatibility were both confirmed for the 20 vol.% blend. Overall, these results demonstrate that dimethyl-hexenes have potential for improving engine efficiency and fuel economy while meeting emissions regulations and ASTM specifications for gasoline fuel.

09 BIOMASS FUELS↗
DOE OSTI2019

Initial Studies on Development of High-Performance Nano-structured Fe{sub 2}O{sub 3} Catalysts for Solid Rocket Propellants

Space launch vehicles and strategic military vehicles commonly employ composite solid rocket propellants containing Fe{sub 2}O{sub 3} as ballistic modifier. Nanoscale catalysts, including nanoscale Fe{sub 2}O{sub 3}, have been reported to exhibit superior activity in the thermal decomposition and combustion of composite rocket propellants. However, scalable methods to prepare such nano-structured catalysts with high performance as ballistic modifiers and systematic studies relating the synthesis parameters to the catalyst characteristics and consequently to the thermal and combustion properties of the composite propellant are scarce. In this paper, we report a novel and facile route to prepare nano-structured Fe{sub 2}O{sub 3} with enhanced catalytic activity in the ballistic modification of ammonium perchlorate (AP)-based composite solid rocket propellant. A submerged spray precipitation method using air-assisted liquid-centered coaxial atomization has been developed to prepare these nano-structured Fe{sub 2}O{sub 3} catalysts. The prepared Fe{sub 2}O{sub 3} catalysts possess higher surface area and exhibit superior activity in the thermal sensitization of AP, leading to an 88% increase in the burning rate of AP-based composite solid rocket propellants, than the Fe{sub 2}O{sub 3} catalyst prepared via traditional precipitation method. Merits of the developed preparatory route, influence of the atomization process on the nano-structure morphology and subsequent benefits of these nano-structured catalysts on the ballistic properties of AP-based propellants are demonstrated and discussed in this paper.

36 MATERIALS SCIENCE↗
DOE OSTI2022

DNS of Hydrodynamic Instabilities of Laminar H2/O2/N2 Flames at Elevated Pressure

The atypical combustion properties of hydrogen have long provided an interest for hydrogen-enriched combustion, emphasized in recent years by increasingly stringent emission regulations. Significant work has been focused on the small hydrocarbon(C1-C3)/hydrogen blends, but much less is known about the effect of hydrogen on heavier hydrocarbon combustion, of interest for the aviation and automotive industry. In this work, we perform direct numerical simulations (DNS) of spherically expanding laminar n-dodecane/H2 flames in a constant-volume vessel at elevated pressure and a range of hydrogen seeding levels. A low Mach number model is used to represent the gas and flame dynamics allowing for a temporally varying, spatially homogeneous pressure field, while also enabling numerical evolution of the system numerically at time step sizes governed by the advective CFL limit rather than acoustic processes. We use an adaptive mesh refinement (AMR) approach to tackle the large separation of scales associated with high pressure premixed flame surfaces propagating in a laboratory-scale closed domain. We incorporate detailed chemistry and transport models for the reacting flow and focus the analysis on the effects of the pressure rise on the flame propagation characteristics and morphology as the hydrogen content is increased. The presence of fast diffusive H2 and the pressure rise results in dramatic thinning of the flame and the potential onset of hydrodyanmic and theromdiffusive instabilities. We assess the potential role of these instabilities on the ability to accurately measure laminar burning speed experimentally based on the mean flame surface propagation speed.

high pressure↗
DOE OSTI2021

Renewable Octane Hyper boosting Blendstock for High-Efficiency (CRADA 494)

The goal of this project is to scale up the chemistry developed by Visolis to produce a high energy-density fuel blend stock mixture from fermentation derived intermediate. Fuel property measurements will be conducted on the initial mixture to guide process refinement to produce a blend stock mixture that has the optimum composition and combustion properties to boost the octane rating of the finished fuels.

09 BIOMASS FUELS↗
DOE OSTI2022

Micro-Liter Fuel Characterization and Property Prediction (Final Report)

The project “Microliter Fuel Characterization and Property Prediction” addresses DOE’s stated interest in enabling small volume (<20 μl), high throughput (>100 tests/device/month) measurements of transportation fuels and blends that are relevant to co-optimized fuels and engines. In this context, the ability to quantify the performance of a fuel in terms of autoignition metrics (e.g. octane number/sensitivity), combustion properties (e.g. flame speed) and physical properties (e.g. volatility and viscosity) is of significant interest. Predictions of fuel performance in a combustion engine require a link to be made between small volume measurements and combustion behavior of a fuel blend at engine relevant conditions.

09 BIOMASS FUELS↗
DOE OSTI2018

Energetic Performance of Optically Activated Aluminum/Graphene Oxide Composites

Optical ignition of solid energetic materials, which can rapidly release heat, gas, and thrust, is still challenging due to the limited light absorption and high ignition energy of typical energetic materials ( e.g., aluminum, Al). Here, we demonstrated that the optical ignition and combustion properties of micron-sized Al particles were greatly enhanced by adding only 20 wt % of graphene oxide (GO). These enhancements are attributed to the optically activated disproportionation and oxidation reactions of GO, which release heat to initiate the oxidization of Al by air and generate gaseous products to reduce the agglomeration of the composites and promote the pressure rise during combustion. More importantly, compared to conventional additives such as metal oxides nanoparticles ( e.g., WO 3 and Bi 2 O 3 ), GO has much lower density and therefore could improve energetic properties without sacrificing Al content. Finally, the results from Xe flash ignition and laser-based excitation experiments demonstrate that GO is an efficient additive to improve the energetic performance of micron-sized Al particles, enabling micron-sized Al to be ignited by optical activation and promoting the combustion of Al in air.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Fabrication, oxidation, and combustion of nanoscale magnesium diboride and tetraboride

The difficult ignition and low combustion efficiency of boron particles decrease the performance of boron-loaded, fuel-rich propellants for solid fuel ramjets and ducted rockets. One approach to solving this problem involves the use of magnesium diboride (MgB 2 ), which ignites easier than boron. Magnesium tetraboride (MgB 4 ) offers greater energy density owing to its higher boron content. However, the effect of B/Mg ratio on the ignition and combustion is unknown. Additionally, while nanoscale MgB₂ particles and quasi-2D structures are promising energetic additives, the oxidation and combustion properties of nanoscale MgB₄ have not been explored. To address these knowledge gaps, the present work included synthesis and high-energy ball milling of MgB 2 and MgB 4 powders, thermogravimetric analysis (TGA) of their oxidation, and combustion experiments with thin layers of the obtained powders. Comparison of two synthesis routes (a solid-state reaction in a tube furnace and combustion synthesis) has shown that the former is the superior method for producing magnesium borides. TGA has revealed that oxidation of both MgB 2 and MgB 4 results in a high conversion into the oxides (88–91 %), far exceeding the low conversion of boron (62.5 %). MgB 4 begins to oxidize rapidly at a much lower temperature (∼900 °C) than MgB 2 (∼1200 °C). The burning rates of milled MgB 2 and MgB 4 are about eight and five times, respectively, faster than that of submicron boron. Magnesium borides exhibit a stable, sustained boron flame, needed for high combustion efficiency, whereas physical Mg/B mixtures undergo Mg-driven "flash" combustion.

Boron↗
DOE OSTI2025

Fabrication, oxidation, and combustion of nanoscale magnesium diboride and tetraboride

The difficult ignition of boron decreases the combustion efficiency of boron-loaded, fuel-rich propellants. One approach to solving this problem involves the use of magnesium diboride (MgB2), which ignites easier than boron. Magnesium tetraboride (MgB4) offers greater energy density owing to its higher boron content. However, the effect of B/Mg ratio on the ignition and combustion is unknown. Additionally, while nanoscale MgB₂ particles and quasi-2D structures were recently recognized as promising energetic additives, the oxidation and combustion properties of nanoscale MgB₄ have not been explored. The objectives of the present work included synthesis, purification, and high-energy ball milling of MgB2 and MgB4 powders as well as investigation of their thermal decomposition, oxidation, and combustion. The MgB2 and MgB4 powders were fabricated by combustion synthesis in the chemical oven mode and by heating Mg/B mixtures in a tube furnace. The latter method was superior in the synthesis of MgB4. Oxide impurities in the synthesized powders were removed by acid leaching. Nanoscale powders were obtained by high-energy ball milling. Thermal decomposition and oxidation of the obtained MgB₂ and MgB₄ powders were investigated by conducting non-isothermal thermogravimetric analysis (TGA) at temperatures up to 1550 °C in argon and oxygen flows. Combustion of B, MgB₂, and MgB₄ powders with oxygen at atmospheric pressure was studied in a windowed chamber using laser ignition and high-speed video recording. The TGA has shown multi-step decomposition of both magnesium borides in an argon environment. The maximum oxidation rate of MgB4 in oxygen was observed at a much lower temperature than in the case of MgB2. In the combustion experiments, both magnesium borides burned much faster than submicron boron. Ball milling of the borides further increased their burning rates. It has been concluded that nanoscale magnesium tetraboride is a promising ingredient for fuel-rich propellants owing to its high energy density, efficient oxidation, and rapid combustion.

Molina, Andre [The University of Texas at El Paso]↗