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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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NASA NTRS2017

Space Technology: Game Changing Development Deep Space Engine (DSE) 100 lbf and 5 lbf Thruster Development and Qualification

Science mission studies require spacecraft propulsion systems that are high-performance, lightweight, and compact. Highly matured technology and low-cost, short development time of the propulsion system are also very desirable. The Deep Space Engine (DSE) 100-lbf thruster is being developed to meet these needs. The overall goal of this game changing technology project is to qualify the DSE thrusters along with 5-lbf attitude control thrusters for space flight and for inclusion in science and exploration missions. The aim is to perform qualification tests representative of mission duty cycles. Most exploration missions are constrained by mass, power and cost. As major propulsion components, thrusters are identified as high-risk, long-lead development items. NASA spacecraft primarily rely on 1960s' heritage in-space thruster designs and opportunities exist for reducing size, weight, power, and cost through the utilization of modern materials and advanced manufacturing techniques. Advancements in MON-25/MMH hypergolic bipropellant thrusters represent a promising avenue for addressing these deficiencies with tremendous mission enhancing benefits. DSE is much lighter and costs less than currently available thrusters in comparable thrust classes. Because MON-25 propellants operate at lower temperatures, less power is needed for propellant conditioning for in-space propulsion applications, especially long duration and/or deep-space missions. Reduced power results in reduced mass for batteries and solar panels. DSE is capable of operating at a wide propellant temperature range (between -22 F and 122 F) while a similar existing thruster operates between 45 F and 70 F. Such a capability offers robust propulsion operation as well as flexibility in design. NASA's Marshall Space Flight Center evaluated available operational Missile Defense Agency heritage thrusters suitable for the science and lunar lander propulsion systems.

Barnett, Gregory↗
NASA NTRS2019

IRTF/CSHELL Mapping of Atmospheric HDO, H2O and D/H on Mars During Northern Summer

Mapping the D/H isotopic ratio across Mars provides unique insights into the evolution and climatology of its atmosphere, and may help to identify the sources and sinks of atmospheric water vapor on the planet. We present new spatially-resolved measurements of atmospheric H2O, HDO and D/H on Mars during its northern summer at Ls = 126°, on March 21, 2016. High-resolution spectra were acquired at ν/Δν~40,000 using CSHELL, the Cryogenic Near-IR Facility Spectrograph at the 3 m NASA Infrared Telescope Facility (IRTF) on top of Maunakea, Hawaii. We targeted the 2ν2 spectral band of H2O around 2990 cm−1 (3.3 μm), and its deuterated form HDO at its ν1 fundamental band around 2720 cm−1 (3.7 μm). The water vapor and HDO show increased mixing ratios in the northern hemisphere, reaching peak values of 400 ppmv for H2O, 170 ppbv–450 ppbv for HDO, as compared to the southern hemisphere where depleted values of < 20 ppmv for H2O and < 10 ppbv for HDO were observed. The resulting D/H measurements indicate an enrichment over the terrestrial value, exhibiting a strong variation with latitude, longitude and local times. We report a strong dependence of D/H on local time, with high HDO abundances towards local noon. We observed higher D/H enrichment above basins (Utopia), lower enrichment above high-altitude Mons (Elysium Mons), and low D/H variations over “flat” regions on the planet.

Khayat, Alain S. J.↗
NASA NTRS2020

Mars Ascent Vehicle Hybrid Propulsion Configuration

As part of a Mars Sample Return (MSR) campaign, two Mars Ascent Vehicle (MAV) configurations have been designed in parallel. Each ascent vehicle configuration has a different propulsion system which ultimately leads to two unique vehicle designs. As part of a Preliminary Architecture Assessment (PAA), these vehicle designs were developed to the same level of maturity in order to inform the selection of one of the vehicles as the point of departure design for the campaign. The selection will be made in November 2019. The initial MSR architecture called for a hybrid-based propulsion MAV. This type of propulsion system calls for a solid wax motor that would utilize liquid MON-25 as an oxidizer. Hybrid rocket propulsion allows for more flexibility than traditional solid or liquid propulsion options, and typically benefits from the advantages of both. A hybrid motor can be throttled and shut down easily, and avoids significant risk in manufacturing and handling. On a theoretical level, hybrid motors perform at a higher specific impulse (Isp) than solid motors. The primary disadvantage of hybrid motors comes from additional complexity and significantly less flight heritage and low Technology Readiness Level (TRL). This paper describes the design of the hybrid propulsion configuration. An additional paper will be published describing the design of the solid propulsion configuration1. The hybrid propulsion configuration MAV was developed in 2019 by NASA Marshall Space Flight Center (MSFC) in association with NASA Jet Propulsion Laboratory (JPL). It features a Single Stage to Orbit (SSTO) design with an SP7A solid wax fuel and MON-25 liquid oxidizer. The liquid portion of the vehicle allows for a Liquid Injection Thrust Vector Controller (LITVC) as well as hypergolic propellant additives for ignition. The vehicle was designed to deliver approximately 0.31kg of Martian geological samples to a circular orbit at Mars of 343km at a 25o inclination. Although hybrid propulsion in general has been used on launch vehicles in the past, the integrated vehicle subsystems that operate in conjunction with these propulsion elements do not typically operate in a Martian environment, which in this application can get as cold as -40oC. The PAA advanced the maturity of these subsystems by performing detailed design and analysis on the vehicle with respect to structures and mechanisms, Guidance/Navigation/Control (GNC) systems, avionics, Reaction Control System (RCS), LITVC, thermal environments, and advanced Computational Fluid Dynamics (CFD). This paper will summarize the results of these studies.

Yaghoubi, Darius↗
NASA NTRSDate not supplied

The Influence of Chemical Descriptors on the Reactivity of Potential Hypergolic Fuels With Hydrogen Peroxide

The state-of-the-art for storable hypergolic bipropellant systems is monomethylhydrazine (MMH) and mixed oxides of nitrogen (MON). While MMH and MON provide fast and highly reliable hypergolic ignition with excellent propulsive performance, they suffer from safety concerns impacting their production, cost, and supply to various test and launch facilities. In contrast, identifying and demonstrating low-toxicity fuels hypergolic with rocket grade hydrogen peroxide (H2O2) has been challenging with long ignition delay (IDT) and low propulsive performance affecting their deployment in flight systems. This work describes a preliminary observational study to assess the effects of molecular descriptors suspected to predict the reactivity and hypergolicity of compounds within the same chemical class (i.e., thioamide). The approach centered on evaluating functional groups, electrostatic potential, number of carbons, dipole moment, and adiabatic ionization energy. Thiourea is hypergolic with 89.2 wt.% H2O2 (minimum IDT of 21.9 ms) and was selected as a core fuel to study the reactivity of derived fuels with different functionalities. Additionally, the chemical properties were calculated with the Gaussian16 suite. The results showed that group substitution and generally increased number of carbons on thiourea increases IDT. It was observed that a more positively charged sulfur atom in the thioamide does not increase the reactivity towards H2O2. The dipole moment analysis revealed an overall trend of decreasing IDT due to increasing dipole moment. Finally, a lower adiabatic ionization energy related to increased IDTs for most cases. Additional chemical classes comprising a wider range of functionalities and electrophilic attributes are being investigated in on-going work.

Propellant↗
NASA NTRSDate not supplied

Present Day Volcanism on Venus: Evidence from Alteration Experiments

The crust of Venus is thought to be comprised of basaltic rocks with similar composition to terrestrial volcanics, but on Venus they are in contact with a hot caustic atmosphere that should alter them to produce weathering rinds. These weathering rinds should affect orbital measurements (both radar and spectroscopy) of the crust, such has been measured at Idunn Mons. However, the rate of alteration on Venus and specifically how alteration mineralogy affects orbital measurements are not well understood. With the upcoming decade of Venus exploration, laboratory measurements connecting alteration and spectroscopy are critically needed. Here, I will summarize what is known about the composition of Venus lava flows and the rate at which these rocks should alter on the Venus surface. I will then apply this work to Idunn Mons as a case study to show that it should be volcanically active, which may be detectable by the pcoming fleet of missions.

Justin Filiberto↗
NASA NTRSDate not supplied

Geochemical Insights Into Volcanic and Lithospheric Evolution of Mars

Introduction: The Martian lithosphere plays a pivotal role in volcanic processes, altering surface features, climate shifts, and the planet's early habitability. Crucially, the rigid lithosphere significantly influences Mars' long-term thermal conditions. Studying various geological eons’ volcanic compositions unveils how the lithosphere has evolved, even though understanding the early Noachian volcanic chemistry remains challenging due to weathering and resurfacing. In this study, newly discovered Noachian volcanic terranes[1-2] along with Hesperian and Amazonian volcanic terranes[3] are considered(Figure 1), to infer the evolution of the Martian lithosphere. Figure 1:Mars topographic map derived from MOLA-HRSC data [4] highlights the study regions including the Noachian volcanic terranes, Arabia Terra (AT), Thaumasia Minor (TM), and the Southwest Margin of Icaria Planum (SWIP)[5].Additionally, the Hesperian volcanic terranes such as Syrtis Major (SM), Hesperia Planum (HP), and, the Amazonian volcanic terranes encompass Elysium Mons (EM), Alba Patera (AP), and Olympus Mons (OM) are marked. Methods and Datasets: We use the most recent elemental mass fraction maps derived from gamma spectroscopy data from the Mars Odyssey 2001mission [6]to ascertain the bulk composition of the Martian landscape. Utilizing the updated geochemical provinces dataset of Mars[7], we consider bulk chemistry variations within our study regions. The maps, at a resolution of 50×50, encompass elements like Al, Ca, Fe, Si, K, Th, H2O, Cl, and S, detected through Gamma-Ray Spectroscopy (GRS) with decimeter scale depth sensitivity[6].Additional major and minor elements like Mg, Na, Ti, P, and Mn, using mass balance methods [8]serve as inputs for melting and crystallization simulations. We employ the pMELTS model with FMQ-3to FMQ oxygen fugacity to estimate the Pressure(P)and melting degree(F)in various eons of volcanic terranes. We have also used conventional thermobarometric calculations to determine their formation P-T conditions, using silica activity and olivine-melt Mg-exchange thermometry[9-10]. Results: Chemical Composition of Studied Volcanic Terranes: To assess formation conditions, we have investigated if GRS-measured compositions signify primary igneous processes by evaluating weathering through the Chemical Index of Alteration (CIA), K/Th ratios, and ternary plots for aqueous alteration. Consistent K/Th ratios and low CIA (<50) across volcanic regions suggest minimal large-scale weathering, affirming well-preserved igneous material extending at decimeter depths. In addition, the calculated bulk compositions align with Martian mantle equilibrium, confirming studied volcanic terranes-Arabia Terra, Thaumasia Minor, and SWIP -as primary or less altered compositions, reinforcing their representativeness at a regional GRS scale on Mars. We have also estimated the bulk compositions of Hesperian and Amazonian volcanic terranes shown in Figure 1. All volcanic terranes represent the primary or minimally altered composition. Temporal Evolution of Martian Volcanic Terranes: Our results show P-T conditions ranging from 1.3-1.6 GPa and 1350-1390°C for Noachian terranes, while Hesperian volcanic terranes vary from 1.6-1.7 GPa and 1370-1395°C, and Amazonian volcanic terranes range between 1.9-2.8 GPa and 1380-1415°C. Our analyses correspond to lithospheric thicknesses/ depth of melting for Noachian which ranges from110-135 km, 120-235 km for Hesperian terranes, and 160-235 km for Amazonian terranes. Partial melting percentages (F) range from 8-12% for Noachian, 10-11% for Hesperian, and 10-12% for Amazonian. We have also calculated mantle potential temperatures (Tp) to show variations across epochs(Figure 2). Heat flux estimation shows variations from 51-65 mW/m2 for Noachian, 38-45 mW/m2for Hesperian, and 27-39 mW/m2for Amazonian terranes, implying temporal changes in lithospheric thickness and heat flow. Comparison of Noachian volcanic terranes with Hesperian and Amazonian reveals variations in lithospheric thickness and heat flux, indicating potential implications for Martian surface conditions, including volcanic activity, climate evolution, and early habitability. Figure 2: P-T diagram displays formation conditions of studied Martian volcanic regions using GRS data, alongside Noachian-age surface basalt samples from Gusev, Gale, and Jezero. Dashed lines represent Martian mantle potential temperatures, calculated by adding the latent heat of fusion to the equilibrium temperature at which melt and solid mantle coexist and subtracting the Martian adiabatic gradient corresponding to the depth of melt. The solid line shows the Martian mantle solidus [11].Discussion& Implication: The study explores Martian volcanic activity across eons. Uniform lithospheric thickness from the Noachian to Hesperian eons suggests persistent weak plumes until Hesperian, influencing heat flow variations. Noachian's high heat flux, likely due to concentrated radioactive elements, shows spatial heterogeneity, indicating early Mars' differentiated mantle. Volcanic outgassing plays avital role in the formation of the Martian climate, likely sustained water on the surface, influencing warm-wet or cold-dry conditions. Hesperian's favorable lithospheric heat flow (45 mW/m2) supports extended water existence, resembling Earth's conditions. Whereas, Amazonian's diminished heat flux (25 mW/m2) corresponds to water loss and arid climate. Hesperian's similar lithospheric thickness to mid-Noachian implies prolonged water retention, influencing climate and potential for astrobiological research, expanding perspectives for future Martian missions. Future work: As volcanism was active throughout its history. The emergence of Mars' extensive volcanic regions, known as large igneous provinces, which are linked to intermittent volcanic activity driven by mantle plumes, poses challenges to understanding the scale and persistence of these phenomena in Martian convection models. Therefore, understanding the regional-scale changes in eruptive processes within Martian volcanic provinces over time remains unclear and crucial for deciphering the evolution of the Martian interior without Earth-like plate tectonics. We will continue this work with petrological and thermoelastic analyses to study the compositional and spatiotemporal evolution of the Elysium Volcanic Province.

A Rani↗
NASA NTRS2024

Development Testing and Analysis of the Integrated Gateway-ESPRIT Bipropellant Refuelling System

The Gateway will be humanity’s first space station orbiting the Moon completed by NASA in partnership with ESA and other US and international partners. The Gateway will provide critical support to sustainable human exploration on the moon through the Artemis program. To enable the Lunar Gateway to complete its mission, on orbit refuelling is essential. The ESPRIT Refuelling Module (ERM) will provide the capability to transfer propellants, MMH and MON-3, through the Habitation and Logistics Outpost (HALO) to the Power and Propulsion Element (PPE). The transfer of these propellants carries known risks and hazards. These hazards include overpressure of the propellant lines during priming sequences between modules and during refuelling pause operations. To support the early system development and to mitigate these risks, a collaborative test program between NASA, ESA and Thales Alenia Space was completed at the Thales Alenia Space test facility in Harwell, UK. This test program integrated fluidic breadboards of the ERM, HALO and PPE modules. The objectives of the test program were to demonstrate and characterise critical performance and transient operations, inform refuelling concept of operations and to calibrate and validate numerical models of the refuelling subsystem in EcosimPro. To support the completion of this final objective a detailed model of the integrated breadboard was developed in EcosimPro and key steady-state and transient test cases were simulated. As an industry first, a National Institute of Standards and Technology (NIST) database correlation for Hydrofluoroether (HFE-7000) was used as a mixed oxides of nitrogen (MON-3) simulant with EcosimPro and European Space Propulsion System Simulation (ESPSS) libraries to result in a more accurate analysis for transient phenomenon such as priming. The test and simulation data showed good agreement validating the model for further system analysis as the ERM design progresses.

Refuelling↗
NASA NTRS2024

NASA Engineering and Safety Center Technical Bulletin No. 24-01: Material Compatibility of Common Aerospace Metals in MMH/MON-3

The NESC evaluated material compatibility of some common aerospace metals in monomethylhydrazine (MMH) and nitrogen tetroxide (MON-3). Previous work had identified a lack of quantitative compatibility data for nickel alloy 718, 300 series stainless steel, and titanium Ti-6Al-4V in MMH and MON-3 to support the use of zero-failure-tolerant, thin-walled pressure barriers in these propellants. Static (i.e., not flowing) general corrosion and electrochemistry testing was conducted, evaluating varied processing forms and heat treatment of the metals, water content of propellant, and exposure duration. Corrosion-rate data for all tested product forms, fluids, and durations were on the order of 1 x 10 –6 inch per year rather than the previously documented “less than 1 x 10 –3 inch per year”. The majority of the corrosion products were seen in the first 20 days of exposure, with an overall corrosion rate decreasing with time due to the increased divisor (time). It is therefore recommended that corrosion testing be performed at multiple short-term durations to inform the need for longer-duration testing.

Heather K Hickman↗
NASA NTRSDate not supplied

Terrestrial Analogue Studies from ISRO’s Venus Mission Perspective: Polarimetric Radar Properties of Hawaiian Lava Flows

Detection of present and past volcanism on Venus is one of the major goals of the proposed ISRO’s Venus orbiter mission. The S-band, high-resolution (40 m/pixel) fully Polarimetric Synthetic Aperture Radar (PolSAR) instrument on this mission [1] may have the capabilities to detect volcanism within the mission lifetime using repeated PolSAR imagery, and possibly SAR Interferometry (InSAR, experimental mode). The global mapping efforts of Venus by Magellan mission has enabled comprehensive mapping of lava flows and indicated that Venus has an extensive history of volcanism, the ages of which are largely unknown (e.g. [2]). While Magellan radar emissivity data (e.g. [3, 4]) and Near Infrared emissivity data from VIRTIS [5] suggested the occurrence of recent episodes of volcanic activity (e.g. Maat Mons and Ganis Chasma), as well as the presence of stratigraphically young lava flows (e.g. Idunn Mons), measuring changes in radar backscatter amplitude alone to identify lava flows has many challenges. Although very large changes in the shape of the terrain can be observed in radar backscatter amplitude changes (e.g. [6]), smaller, or relatively flat lava flows are difficult to detect. Previous terrestrial studies suggest that PolSAR and InSAR techniques are very effective for mapping lava flows (e.g. [7-9]), and can be used when changes cannot be distinguished in radar backscatter images. We use the unvegetated lava flows on Hawaiʻi island as a terrestrial analogue to study Venus lava flows for the following reasons: (a) It is extensively studied at several wavelengths commonly used in remote sensing studies (including PolSAR and InSAR methods); and (b) it is a volcanically active area with new lava flows frequently covering older emplaced flows. To investigate the surface roughness, texture, and fine-grained mantling associated with Mauna Loa and Kilauea lava flows, we utilize C- and L-band PolSAR datasets obtained from RISAT-1A (EOS-4) and ALOS PALSAR missions respectively. In particular, we will use the quad-polarized backscatter and polarimetric parameters to characterize the texture of the terrestrial lava flows to understand whether the Venus crust is continuously disrupted during flow emplacement. While some previous studies (e.g. [10, 11]) suggested that surface roughness of most of the Venus flows is comparable to that of terrestrial pāhoehoe flows, other studies indicated that fractal dimensions of some large lava flows on Venus imply high eruption rates which favour the formation of a’a flows (e.g. [12]). We will also analyse the terrestrial flows for the presence/absence of pyroclastic mantling as radar-bright diffuse deposits near the summit regions of some coronae on Venus have been proposed to be young pyroclastics, and possible evidence of a renewed epoch of mantle volcanism that taps into deeper volatiles [13]. A recent study using EOS-4 RISAT-1 data of a part of fresh Mauna Loa lava flows (2022 eruption) emphasizes the ability of fully polarimetric SAR data to understand the diversity of physical properties (e.g. texture and morphology) associated with them (Sreejith et al. 2024); and we will apply similar methods to the PolSAR data obtained from ISRO’s Venus mission for our proposed objectives.

Sriram S Bhiravarasu↗
DOE OSTI2021

Isobutanol Octane Blending Model with Gasoline: Cooperative Research and Development Final Report, CRADA Number CRD-17-00689

The purpose of this agreement between the National Renewable Energy Laboratory (NREL) and Gevo, under the DOE Small Business Vouchers Pilot, is to develop a predictive octane blending model for isobutanol and blendstocks for oxygenated blending (BOBs). Validated models of ethanol octane blending effects are currently used in refinery blending models. While it is known that isobutanol increases octane when blended into BOBs, the effect is non-linear, and dependent on hydrocarbon blendstock properties. Because no predictive model currently exists for isobutanol and BOBs, blenders must perform expensive and time-consuming tests to determine the octane effect on each batch of finished fuel. NREL will make basic measurements of research octane number (RON) and motor octane number (MON) of finished gasoline-isobutanol blends prepared in a broad range of BOBs. The key properties and detailed composition of BOBs utilized will be measured by NREL. Using these measured fuel properties, NREL will develop a predictive octane blending model for isobutanol in BOBs that can be used by terminals to further reduce barriers to market penetration of isobutanol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

VIPER Mission Traverse Planning – Design, Strategies, and Dynamics

The Volatiles Investigation Polar Exploration Rover (VIPER) is a lunar polar volatiles prospecting mission developed through NASA’s Science Mission Directorate (SMD) Planetary Science Di-vision[1].VIPER is scheduled to land on Mons Mouton near the lunar South Pole in late 2024. VIPER’s primary mission goal is to characterize the distribution of water and volatiles across a range of thermal environments. This characterization aims to assist in understanding the origin of lunar polar volatiles and also help evaluate the In-Situ Resource Utilization (ISRU) potential of the lunar poles. The VIPER rover is a four-wheeled robotic vehicle weighing ~450 kg. It is solar-powered and teleoperated from Earth over a line-of-sight radio link. The rover can move at up to 20 cm/s on flat terrain. Accounting for commanding, localization, navigation, and obstacle-avoidance delays, however, the effective speed is closer to 1 cm/s. This effective speed is known as “Speed Made Good” (SMG), adopted from maritime culture, and kept as a key performance metric for VIPER oper-ations planning, execution, and evaluation. The mission duration is anticipated to be more than 90 Earth days and involves up to 20 km of driving. VIPER’s prospecting payload consists of spectrometers to detect volatiles and assess concentrations, context imagers, and a drill for sub-surface measurements down to one meter depth [2]. Mobility, combined with the prospecting and drill instrument suite, makes VIPER an analytically powerful resource mapper.

Volatiles Investigation Polar Exploration Rover (V↗
DOE OSTI2021

End-gas autoignition fraction and flame propagation rate in laser-ignited primary reference fuel mixtures at elevated temperature and pressure

Knock in spark-ignited (SI) engines is initiated by autoignition of the unburned gasses upstream of spark-ignited, propagating, turbulent premixed flames. Knock propensity of fuel/air mixtures is typically quantified using research octane number (RON), motor octane number (MON), or methane number (MN; for gaseous fuels), which are measured using single-cylinder, variable compression ratio engines. In this study, knock propensity of SI fuels was quantified via observations of end-gas autoignition (EGAI) in unburned gasses upstream of laser-ignited, premixed flames at elevated pressures and temperatures in a rapid compression machine. Stoichiometric primary reference fuel (PRF; n-heptane/isooctane) blends of varying reactivity (50 ≤ PRF ≤ 100) were ignited using an Nd:YAG laser over a range of temperatures and pressures, all in excess of 545 K and 16.1 bar. Laser ignition produced outwardly-propagating premixed flames. High-speed pressure measurements and schlieren images indicated the presence of EGAI. The fraction of the total heat release attributed to EGAI (i.e., EGAI fraction) varied with fuel reactivity (i.e., octane number) and the time-integrated temperature of the end-gas prior to ignition. Flame propagation rates, which were measured using schlieren images, were only weakly correlated with octane number but were affected by turbulence caused by variation in piston timing. Under conditions of low turbulence, measured flame propagation rates approached one-dimensional premixed laminar flame speed computations performed at the same conditions. Experiments were simulated with a three-dimensional CONVERGE™ model using reduced chemical kinetics (121 species, 538 reactions). The simulations accurately captured the measured flame propagation rates, as well as the variation in EGAI fraction with fuel reactivity and time-integrated end-gas temperature. The simulations also revealed low-temperature heat release as well as formaldehyde and hydrogen peroxide formation in the end-gas upstream of the propagating flame, which increased the temperature and degree of chain branching in the end-gas, ultimately leading to EGAI.

42 ENGINEERING↗
DOE OSTI2022

Influence of gasoline fuel formulation on lean autoignition in a mixed-mode-combustion (deflagration/autoignition) engine

We report stoichiometric spark-ignition engines suffer efficiency penalties due to throttling losses at low loads, a low specific-heat ratio of the stoichiometric working fluid, and limits on compression ratio due to end-gas autoignition leading to undesirable knocking. Mixed-Mode Combustion (MMC) mitigates these shortcomings by using a lean working fluid where a spark-initiated pilot-stabilized deflagrative flame front is followed by controlled end-gas autoignition. This MMC study investigates the effects of initial conditions (intake air temperature, intake pressure, equivalence ratio, and intake oxygen fraction) on autoignition tendency of four gasoline-range fuels with varying properties and composition. The use of fuels with varying octane sensitivity (S) allowed exploring the importance of low-temperature heat release in triggering autoignition. Fuels with high S were less reactive for conditions that promote low-temperature chemistry (operation at high intake air pressure or without N2 dilution). Conversely, an Alkylate fuel with low S showed a greater autoignition resistance at operating conditions that were unfavorable for low-temperature chemistry. Next, the effect of residual gas composition on autoignition tendency of fuels was examined with a chemical-kinetics model. Among the various molecules in the residual gas, nitric oxide (NO) enhanced the low-temperature chemistry and increased the autoignition tendency most significantly. The fuels’ autoignition response to increasing NO amount corroborates the experimental observations. Next, the sequential autoignition of the end-gas was assessed to be less impacted by thermal stratification because of lean mixtures showing relatively less low-temperature chemistry, when compared to stoichiometric mixtures. Next, the effect of changing equivalence ratio on the autoignition was found to be similar for all fuels, regardless of their S. With changing intake air temperature, the response of fuels’ autoignition tendency depended on the dilution level used. At high dilution (i.e. low intake [O2]), fuels’ reactivity increased with increasing intake air temperature. In contrast, for operation without dilution, the autoignition tendency of the low-S Alkylate fuel decreased with increasing intake air temperature, while that of high-S High Cycloalkane fuel still increased with increasing intake air temperature. In conclusion, conventional octane metrics (RON and MON) have utility in assessing the autoignition tendency under lean MMC operation. Moreover, the fuel requirements for MMC align with that of stoichiometric operation: i.e., high RON and high S fuels are desirable for stable non-knocking operation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Digitalization of an experimental electrochemical reactor via the smart manufacturing innovation platform

The exponential increase in data produced over the last two decades has revolutionized the way we collect, store, process, analyze, model, and interpret information to improve profitability. Manufacturing is no exception. How- ever, Smart Manufacturing, the digital practice, organization, workforce, and infrastructure transformation for collection and deployment of data and models at scale and at all levels of manufacturing, is a complex, costly, and labor-intensive journey that is still seeing slow adoption. The Clean Energy Smart Manufacturing Innovation Institute (CESMII), a national Manufacturing USA public-private partnership sponsored by the Department of Energy, is addressing this scaled use of data and modeling in manufacturing. CESMII has focused on how to col- lect and use operating data for numerous applications that improve productivity, precision, and performance of manufacturing operations from factory floor to supply chain using process simulation, predictive analytics, mon- itoring and control, and real-time optimization. Because contextualized data are key, CESMII has developed the Smart Manufacturing Innovation Platform (SMIP) to lower the barriers to the data that are needed to accelerate data-based model building, improve data visualization, and more quickly gain insights. Reusable, standards-based ways of doing data collection, ingestion, and contextualization are particularly important for scaling access and use of data. The SMIP uses a standards-based definition and construct for reusable information models called an SM Profile. When an SM Profile is used in conjunction with the SMIP, the SMIP ensures the availability of contextualized, operational data for model building. The present work demonstrates Smart Manufacturing and the application of the SMIP for building several data-centered models for the operation and control of an ex- perimental electrochemical reactor that reduces carbon dioxide (CO 2 ) gas to valuable liquid and gas chemicals, such as alcohols, olefins, and syngas. We describe how the SMIP plays a central role in more effective model building and we demonstrate how the electochemical reactor can be controlled and optimized for the desired products. Use of the SMIP involves the transmission of real-time sensor measurements to a cloud resource so that the operating data are available to all model building experts. The data collection and transmission process is fully automated to greatly reduce the need for manual manipulation of the data. Data-driven machine learning models are used for advanced real-time state estimation, real-time optimization, and model-based feedback control for the reactor. The application models are implemented as a system to monitor the data flow and control the electrochemical reactor with a single visualization interface. SM Profiles are used to demonstrate reusability of the information models for the reactor and the instrumentation. The application packages, algorithms, and user interfaces developed are cast as Docker images in a library to facilitate reusability of the application models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

High-pressure ignition delay time measurements of a four-component gasoline surrogate and its high-level blends with ethanol and methyl acetate

Ignition delay times of a gasoline surrogate (iso-octane/toluene/n-heptane/1-hexene at 55/25/15/5% by liquid volume, developed in McCormick et al. 2017) with high-level bioblendstock-gasoline surrogate blends (50% and 85% biofuel by liquid volume of each ethanol and methyl acetate) were collected behind reflected shock waves. Post-reflected-shock temperatures ranged from 968 to 1361 K at pressures of about 4, 10, 25, and 50 atm. Data were collected for real fuel–air mixtures at fuel lean and stoichiometric conditions (φ = 0.5, 1.0) with focus on the more-practical, fuel-lean conditions. Ignition delay times were measured from OH* chemiluminescence around 307 nm using an endwall diagnostic. The RON and MON of the surrogate were 90.3 and 84.7, respectively. Ethanol was chosen due to its wide use in flex-fuel vehicles and availability, while also providing an increased octane rating. Methyl acetate was chosen for its especially high octane rating to investigate the effect of an extreme case. To validate the gasoline surrogate, the data are compared to real gasoline (RD387) and several gasoline surrogate experiments from the literature. Using the wide range of pressures studied, the gasoline surrogate’s pressure dependence was quantified to account for test-to-test variations using regression analysis. Similarly, a global correlation for gasoline and its surrogates was developed using all available data from the literature. Two modern chemical kinetics models targeting gasoline and its surrogates are compared to the ignition delay time measurements. These new high-pressure, high-bioblendstock concentration tests provide required chemical kinetic data for optimizing fuel and engine design.

42 ENGINEERING↗
DOE OSTI2021

Effects of knock intensity measurement technique and fuel chemical composition on the research octane number (RON) of FACE gasolines: Part 1 – Lambda and knock characterization

The Research and Motor Octane Number (RON and MON) rate the knock propensity of gasoline in the Cooperative Fuel Research (CFR) engine by comparing the knock intensity of sample fuels relative to that of primary reference fuels (PRF), a binary blend of iso-octane and n-heptane. Important differences exist between standard octane testing and automotive spark ignition (SI) engine knock testing including speed, load, air-to-fuel equivalence ratio (lambda), and knock characterization, which lead to a discrepancy between a fuel’s RON rating and its knock resistance characterized on an automotive SI engine based on knock-limited spark advance. This publication is the first of a set of three publications which modify operating parameters of the RON test method (ASTM D2699) to investigate the effects of these differences with automotive SI engine knock-limited spark advance testing. A fuel’s standard RON is evaluated at the lambda of the highest knock intensity, whereas automotive SI engines typically operate at stoichiometry. Here, we analyze the effects of a stoichiometric RON rating methodology. Additionally, the knock intensity response from the standard CFR knockmeter system is compared to a cylinder pressure oscillation-based knock intensity at several lambda settings. All experiments were performed with a set of seven Coordinating Research Council (CRC) Fuels for Advanced Combustion Engines (FACE) gasolines with approximately 95 RON. The fuel chemical composition impacted the lambda of the highest knock intensity, which resulted in fuel-specific offsets between the standard and stoichiometric RON ratings. The knock system comparison showed significant offsets between cylinder pressure-based and knockmeter-based knock intensity levels.

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

Rapid prediction of fuel research octane number and octane sensitivity using the AFIDA constant-volume combustion chamber

Current research octane number (RON) and motor octane number (MON) gasoline performance characterization techniques use dated, complex engine testing methodology and limit researchers’ ability to easily characterize small volumes of experimental fuels. A novel methodology is presented that correlates measured ignition delay (ID) time to RON in an Advanced Fuel Ignition Delay Analyzer (AFIDA) constant-volume combustion chamber device at a single pressure/temperature condition, with an r2 of 0.99 and standard error (SE) of 1.0. The correlation of the slope of the ID time between two additional temperature points to octane sensitivity (S) produces an r2 of 0.97 and SE of 0.69; however, fuels with S>12 are indistinguishable. These results are based on methodology calibration using 31 primary and toluene reference fuels containing 0%-40% ethanol with RON values ranging from 85 to 113. Validation of these methods using a 102-sample fuel matrix spanning an array of base fuels and additive chemistry designed to test the robust applicability of the method, along with pump gasoline and high-octane surrogate blend samples, demonstrates an r2 of 0.94 and SE of 1.3 for the RON correlation over all samples, whereas the equivalent S correlation produces an r2 of 0.78 and SE of 1.2 by excluding two additives, 3-pentanone and diisobutylene, which displayed poor S correlation results. This novel AFIDA analysis method can be performed in 1 h and with 40 mL of fuel, offering significant improvements in time and volume requirements over traditional techniques.

33 ADVANCED PROPULSION SYSTEMS↗
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↗