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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

Development and use of hydrogen-air torches in an altitude facility

A hydrogen-air ignition torch concept that had been used successfully in two rocket engine test facilities to consume excess hydrogen in their exhausters at atmospheric conditions was experimentally evaluated and developed in an altitude test facility at NASA Lewis Research Center. The idea was to use several of these torches in conjunction with hydrogen detectors and dilution air to prevent excess accumulation of unburned hydrogen or mixtures of hydrogen and air exceeding the sea-level lower flammability limit in the altitude facility exhaust system during hydrogen-fueled propulsion system tests. The torches were evaluated for a range of fuel-to-air ratios from 0.09 to 0.39 and for a range of exit diameters from 19/64 to 49/64 in. From the results of these tests a torch geometry and a fuel-to-air ratio were selected that produced a reasonably sized torch exhaust flame for consumption of unburned hydrogen at altitude pressures from sea level to 4 psia.

Lottig, Roy A.↗
NASA NTRS1993

Development and use of hydrogen-air torches in an altitude facility

A hydrogen-air ignition torch concept that had been used successfully in two rocket engine test facilities to consume excess hydrogen in their exhausters at atmospheric conditions was experimentally evaluated and developed in an altitude test facility at NASA Lewis Research Center. The idea was to use several of these torches in conjunction with hydrogen detectors and dilution air to prevent excess accumulation of unburned hydrogen or mixtures of hydrogen and air exceeding the sea-level lower flammability limit in the altitude facility exhaust system during hydrogen-fueled propulsion system tests. The torches were evaluated for a range of fuel-to-air ratios from 0.09 to 0.39 and for a range of exit diameters from 19/64 to 49/64 in. From the results of these tests a torch geometry and a fuel-to-air ratio were selected that produced a reasonably sized torch exhaust flame for consumption of unburned hydrogen at altitude pressures from sea level to 4 psia.

Lottig, Roy A.↗
NASA NTRS2008

Proposed Facility Modifications to Support Propulsion Systems Testing Under Simulated Space Conditions at Plum Brook Station's Spacecraft Propulsion Research Facility (B-2)

Preparing NASA's Plum Brook Station's Spacecraft Propulsion Research Facility (B-2) to support NASA's new generation of launch vehicles has raised many challenges for B-2's support staff. The facility provides a unique capability to test chemical propulsion systems/vehicles while simulating space thermal and vacuum environments. Designed and constructed in the early 1960s to support upper stage cryogenic engine/vehicle system development, the Plum Brook Station B-2 facility will require modifications to support the larger, more powerful, and more advanced engine systems for the next generation of vehicles leaving earth's orbit. Engine design improvements over the years have included large area expansion ratio nozzles, greater combustion chamber pressures, and advanced materials. Consequently, it has become necessary to determine what facility changes are required and how the facility can be adapted to support varying customers and their specific test needs. Exhaust system performance, including understanding the present facility capabilities, is the primary focus of this work. A variety of approaches and analytical tools are being employed to gain this understanding. This presentation discusses some of the challenges in applying these tools to this project and expected facility configuration to support the varying customer needs.

Edwards, Daryl A.↗
NASA NTRS1971

Rocket propulsion by thermonuclear micro-bombs ignited with intense relativistic electron beams.

Discussion of a method for the ignition of a thermonuclear microbomb by means of an intense relativistic electron beam with regard to its potential application to rocket propulsion. With such a system, exhaust velocities up to 1000 km/sec, corresponding to a specific impulse of 100,000 sec, seem to be within the realm of possibility. The rocket is propelled by a chain of thermonuclear microbombs exploded in a concave magnetic mirror produced by superconducting field coils. The magnetic pressure of the field reflects the fireball generated by the explosion. For the large capacitor bank required to generate the intense relativistic electron beam, a desirable lightweight design may be possible through use of ferroelectric materials. Because of the high cost of the T-D and He 3-D thermonuclear material, the system has to be optimized by minimizing the T-D and He 3-D consumption by a proper TD and He 3-D fuel to hydrogen propellant mass ratio, leading to a larger total system mass than would be absolutely necessary.

Winterberg, F.↗
NASA NTRS2005

A High-power Electric Propulsion Test Platform in Space

This paper will describe the results of the preliminary phase of a NASA design study for a facility to test high-power electric propulsion systems in space. The results of this design study are intended to provide a firm foundation for subsequent detailed design and development activities leading to the deployment of a valuable space facility. The NASA Exploration Systems Mission Directorate is sponsoring this design project. A team from the NASA Johnson Space Center, Glenn Research Center, the Marshall Space Flight Center and the International Space Station Program Office is conducting the project. The test facility is intended for a broad range of users including government, industry and universities. International participation is encouraged. The objectives for human and robotic exploration of space can be accomplished affordably, safely and effectively with high-power electric propulsion systems. But, as thruster power levels rise to the hundreds of kilowatts and up to megawatts, their testing will pose stringent and expensive demands on existing Earth-based vacuum facilities. These considerations and the human access to near-Earth space provided by the International Space Station (ISS) have led to a renewed interest in space testing. The ISS could provide an excellent platform for a space-based test facility with the continuous vacuum conditions of the natural space environment and no chamber walls to modify the open boundary conditions of the propulsion system exhaust. The test platform could take advantage of the continuous vacuum conditions of the natural space environment. Space testing would provide open boundary conditions without walls, micro-gravity and a realistic thermal environment. Testing on the ISS would allow for direct observation of the test unit, exhaust plume and space-plasma interactions. When necessary, intervention by on-board personnel and post-test inspection would be possible. The ISS can provide electrical power, a location for diagnostic instruments, data handling and thermal control. The platform will be designed to accommodate the side-by-side testing of multiple types of electric thrusters. It is intended to be a permanent facility in which different thrusters can be tested over time. ISS crews can provide maintenance for the platform and change out thruster test units as needed. The primary objective of this platform is to provide a test facility for electric propulsion devices of interest for future exploration missions. These thrusters are expected to operate in the range of hundreds of kilowatts and above. However, a platform with this capability could also accommodate testing of thrusters that require much lower power levels. Testing at the higher power levels would be accomplished by using power fiom storage devices on the platform, which would be gradually recharged by the ISS power generation system. This paper will summarize the results of the preliminary phase of the study with an explanation of the user requirements and the initial conceptual design. The concept for test operations will also be described. The NASA project team is defining the requirements but they will also reflect the inputs of the broader electric propulsion community including those at universities, commercial enterprises and other government laboratories. As a facility on the International Space Station, the design requirements are also intended to encompass the needs of international users. Testing of electric propulsion systems on the space station will help advance the development of systems needed for exploration and could also serve the needs of other customers. Propulsion systems being developed for commercial and military applications could be tested and certification testing of mature thrusters could be accomplished in the space environment.

Petro, Andrew J.↗
NASA NTRS2005

A Facility for Testing High-Power Electric Propulsion Systems in Space: A Design Study

This paper will describe the results of the preliminary phase of a NASA design study for a facility to test high-power electric propulsion systems in space. The results of this design study are intended to provide a firm foundation for a subsequent detailed design and development activities leading to the deployment of a valuable space facility supporting the new vision of space exploration. The objectives for human and robotic exploration of space can be accomplished affordably, safely and effectively with high-power electric propulsion systems. But, as thruster power levels rise to the hundreds of kilowatts and up to megawatts, their testing will pose stringent and expensive demands on existing Earth-based vacuum facilities. These considerations and the access to near-Earth space provided by the International Space Station (ISS) have led to a renewed interest in space testing. The ISS could provide an excellent platform for a space-based test facility with the continuous vacuum conditions of the natural space environment and no chamber walls to modify the open boundary conditions of the propulsion system exhaust. The platform would be designed to accommodate the side-by-side testing of multiple types of electric thrusters currently under development and thus provide a strong basis for comparing their relative performance. The utility of testing on the station is further enhanced by the human presence, enabling close interaction with and modification of the test hardware in a true laboratory environment. These conditions facilitate rapid development and flight certification at potentially lower cost than with conventional Earth-bound facilities. As an added benefit, the propulsive effect of these tests could provide some drag compensation for the station, reducing the re-boost cost for the orbital facility. While it is expected that the ISS will not be capable of generating continuous levels of high power, the utilization of state-of-the-art energy storage media would be sufficient to achieve very high power levels over intervals short enough to be feasible and long enough to provide ample demonstration of steady-state operation. This paper will outline the results of the preliminary phase of the design study with emphasis on the requirements that will dictate the system design.

Petro, Andrew J.↗
NASA NTRS2026

Does the International Space Station Leak DNA? Preliminary Results from the ISS External Microorganisms Payload

Existing crewed spacecraft like the ISS (International Space Station) leak by design. The ISS routinely releases gas to maintain life support systems and when astronauts exit the station to perform space walks. The chemical component of this leakage is well characterized, but the biological components are not. The ISS is not subject to planetary protection requirements, but planned missions to Mars will use similar systems and will be subject to planetary protection requirements. If detectable microorganisms are escaping through vents and or airlocks we may need to redesign our crewed habitats to minimize this type of contamination. To test the hypothesis that microorganisms from inside ISS are detectable on exterior surfaces an astronaut used the ISS External Microorganisms sampling kit (Rucker et al. 2018) to sample exterior surfaces of the ISS during an EVA (Extra Vehicular Activity) in January of 2025. These samples were returned to Earth for DNA extraction and sequencing. We successfully, extracted and sequenced bacterial, fungal and viral DNA from these samples that was not present in the negative controls. These results should help NASA refine the planetary protection requirements for crewed missions. Methods: The samples were collected using sterile, DNA free, buccal swabs (23 mm. diameter) housed in custom canisters. Each canister uses a 0.2 μm Teflon filter to maintain sterility as the caddy, holding 8 swabs moves in and out of vacuum. The astronaut sampled the: 1) airlock vestibule, 2) airlock thermal cover, 3) a gap in the micrometeorite shielding near the airlock, 4) a handrail near the airlock, 5) the Carbon Dioxide Removal Assembly vent, and 6) the Vacuum Exhaust System vent. The seventh swab was exposed to vacuum during the EVA without touching it to a surface. The eighth swab, a negative control, was not opened until the caddy returned to Earth. DNA was extracted from the swabs using a QIamp UCP Pathogen kit and prepared for sequencing on an Aviti (Element Biosciences) sequencer (Arslan et al. 2024). The resulting sequences were analyzed using the EDGE Bioinformatics platform (Li et al. 2017). The sequences were analyzed individually using tools like BLAST, GOTTCHA2, Kraken2, and PanGIA. The data were also assembled into metagenome assembled genomes) using tools like CONCOCT, MaxBin2 and MetaBAT2. Results: We successfully extracted and sequenced bacterial, archaeal, fungal and viral DNA from all seven samples. The handrail swab had the lowest number of reads (768,651) and the airlock thermal cover had the highest number of reads (8,819,230). These samples contain DNA from human associated bacteria (e.g. Crynebacterium riegelii ), fungi (.e.g. Penicillium rubens ), and viruses (e.g Alphapapillomavirus ). Conclusion: Preliminary interpretation suggest that the airlock and the space suits themselves are the largest sources of contaminant DNA. Most if not all of the DNA is from organisms known to be present inside the ISS. Vents attached to life support systems may be a lesser source of biological contamination. Further analysis should help NASA address planetary protection knowledge gaps for crewed missions.

Aaron B Regberg↗
NASA NTRS2024

ISS External Microorganisms: A Planetary Protection Experiment to Inform Requirements for Crewed Missions to Mars

We have developed, tested, and flown a caddy capable of collecting aseptic samples from external surfaces of the ISS (International Space Station). The sampling caddy is certified for use during US EVA (extra vehicular activity) and was launched to ISS in the summer of 2023. We are scheduled to collect samples from 6 locations outside ISS during an EVA in May of 2024. We will freeze these samples at -80°C on orbit and return them to Earth. We will then extract and sequence any DNA collected during the EVA using next generation sequencing technologies to characterize the community composition and function of each sample. Measuring the type and quantity of microbes present on the exterior of ISS will allow us to address knowledge gap 2B, “Acceptable levels of microbial/organic releases from humans and support systems” described in a 2019 COSPAR report. Collecting data about microbial release from current crewed vehicles will inform requirements for acceptable leak rates for future crewed missions to Mars. The sampling kit consists of eight commercially available, sterile, DNA free, macrofoam swabs ( 23 mm. diameter ) installed in custom aluminum end effectors. Each end effector is housed in and individual aluminum canister. Each canister contains a 0.2 μm Teflon filter to allow the interior volume to accommodate pressure changes without permitting microbial contaminants to enter the sterile interior volume. A handle repurposed from the space shuttle tile repair kit is used to remove the end effector from the sample canister, collect a sample by swabbing a surface and then replace the end effector in its canister. The canisters and end effectors were cleaned and assembled on Earth. Prior to installing the sterile swab the canisters and end effectors were sterilized in an autoclave at 134°C, 215 kPA, for 7 min.. The final assembly occurred in a sterilized class II biosafety cabinet. We will collect six samples from the 1) airlock vestibule, 2) airlock thermal cover, 3) a gap in the micrometeorite shielding near the airlock, 4) a handrail near the airlock, 5) the CDRA (Carbon Dioxide Removal Assembly) vent, and 6) the VES (Vacuum Exhaust System) vent. The remaining two swabs will be reserved as controls. One swab will be exposed during the EVA without touching any surfaces to act as a blank. The final swab will remain sealed until the entire sampling kit is returned to earth. Based on previously published results from the Russian segment, we hypothesize that there will be detectable microbes at some or all of these locations. Ground-based testing of this sampling caddy confirms that the swabs remain sterile as the canisters transition in and out of vacuum. We were able to retrieve, viable bacterial and fungal cells as well as DNA from samples collected from US space suits during vacuum chamber tests lasting as long as seven hours. Based on these results and feedback from the test subjects the sampling caddy was modified to improve ergonomics and meet US EVA safety requirements. Bayonet probes were added to the sides of the sample kit as alternate mounting points. Additional locking features were added to the end effector and the filter stack to prevent inadvertent release during use. The opening mechanism was changed from one where the end effector was rocked laterally to defeat a ball detent to a twist-to-open threaded closure for similar reasons. Demonstrating, this sampling caddy’s effectiveness during a US EVA will allow us to address knowledge gaps identified in COSPAR reports and begin to define planetary protection requirements for life support systems on crewed missions to mars. This kit could also be used to collect contamination control samples during Artemis missions to verify requirements and could be easily modified for robotic sample collection.

Planetary Protection↗
NASA NTRSDate not supplied

ISS External Microorganisms: Collecting Planetary Protection Samples During Extravehicular Activity

We have developed, tested, and flown a caddy capable of collecting aseptic samples from external surfaces of the ISS (International Space Station). The sampling caddy is certified for use during US EVA (extra vehicular activity) and was launched to ISS in the summer of 2023. We are scheduled to collect samples from 6 locations outside ISS during an EVA in May of 2024. We will freeze these samples at -80°C on orbit and return them to Earth. We will then extract and sequence any DNA collected during the EVA using next generation sequencing technologies to characterize the community composition and function of each sample. Measuring the type and quantity of microbes present on the exterior of ISS will allow us to address knowledge gap 2B, “Acceptable levels of microbial/organic releases from humans and support systems” described in a 2019 COSPAR report. Collecting data about microbial release from current crewed vehicles will inform requirements for acceptable leak rates for future crewed missions to Mars. The sampling kit consists of eight commercially available, sterile, DNA free, macrofoam swabs ( 23 mm. diameter ) installed in custom aluminum end effectors. Each end effector is housed in and individual aluminum canister. Each canister contains a 0.2 μm Teflon filter to allow the interior volume to accommodate pressure changes without permitting microbial contaminants to enter the sterile interior volume. A handle repurposed from the space shuttle tile repair kit is used to remove the end effector from the sample canister, collect a sample by swabbing a surface and then replace the end effector in its canister. The canisters and end effectors were cleaned and assembled on Earth. Prior to installing the sterile swab the canisters and end effectors were sterilized in an autoclave at 134°C, 215 kPA, for 7 min.. The final assembly occurred in a sterilized class II biosafety cabinet. We will collect six samples from the 1) airlock vestibule, 2) airlock thermal cover, 3) a gap in the micrometeorite shielding near the airlock, 4) a handrail near the airlock, 5) the CDRA (Carbon Dioxide Removal Assembly) vent, and 6) the VES (Vacuum Exhaust System) vent. The remaining two swabs will be reserved as controls. One swab will be exposed during the EVA without touching any surfaces to act as a blank. The final swab will remain sealed until the entire sampling kit is returned to earth. Based on previously published results from the Russian segment, we hypothesize that there will be detectable microbes at some or all of these locations. Ground-based testing of this sampling caddy confirms that the swabs remain sterile as the canisters transition in and out of vacuum. We were able to retrieve, viable bacterial and fungal cells as well as DNA from samples collected from US space suits during vacuum chamber tests lasting as long as seven hours. Based on these results and feedback from the test subjects the sampling caddy was modified to improve ergonomics and meet US EVA safety requirements. Bayonet probes were added to the sides of the sample kit as alternate mounting points. Additional locking features were added to the end effector and the filter stack to prevent inadvertent release during use. The opening mechanism was changed from one where the end effector was rocked laterally to defeat a ball detent to a twist-to-open threaded closure for similar reasons. Demonstrating, this sampling caddy’s effectiveness during a US EVA will allow us to address knowledge gaps identified in COSPAR reports and begin to define planetary protection requirements for life support systems on crewed missions to mars. This kit could also be used to collect contamination control samples during Artemis missions to verify requirements and could be easily modified for robotic sample collection.

Planetary Protection↗
NASA NTRS2004

Hybrid Automotive Engine Using Ethanol-Burning Miller Cycle

A proposed hybrid (internal-combustion/ electric) automotive engine system would include as its internal-combustion subsystem, a modified Miller-cycle engine with regenerative air preheating and with autoignition like that of a Diesel engine. The fuel would be ethanol and would be burned lean to ensure complete combustion. Although the proposed engine would have a relatively low power-to-weight ratio compared to most present engines, this would not be the problem encountered if this engine were used in a non-hybrid system since hybrid systems require significantly lower power and thus smaller engines than purely internal-combustion-engine-driven vehicles. The disadvantage would be offset by the advantages of high fuel efficiency, low emission of nitrogen oxides and particulate pollutants, and the fact that ethanol is a renewable fuel. The original Miller-cycle engine, named after its inventor, was patented in the 1940s and is the basis of engines used in some modern automobiles, but is not widely known. In somewhat oversimplified terms, the main difference between a Miller-cycle engine and a common (Otto-cycle) automobile engine is that the Miller-cycle engine has a longer expansion stroke while retaining the shorter compression stroke. This is accomplished by leaving the intake valve open for part of the compression stroke, whereas in the Otto cycle engine, the intake valve is kept closed during the entire compression stroke. This greater expansion ratio makes it possible to extract more energy from the combustion process without expending more energy for compression. The net result is greater efficiency. In the proposed engine, the regenerative preheating would be effected by running the intake air through a heat exchanger connected to the engine block. The regenerative preheating would offer two advantages: It would ensure reliable autoignition during operation at low ambient temperature and would help to cool the engine, thereby reducing the remainder of the power needed for cooling and thereby further contributing to efficiency. An electrical resistance air preheater might be needed to ensure autoignition at startup and during a short warmup period. Because of the autoignition, the engine could operate without either spark plugs or glow plugs. Ethanol burns relatively cleanly and has been used as a motor fuel since the invention of internal-combustion engines. However, the energy content of ethanol per unit weight of ethanol is less than that of Diesel fuel or gasoline, and ethanol has a higher heat of vaporization. Because the Miller cycle offers an efficiency close to that of the Diesel cycle, burning ethanol in a Miller-cycle engine gives about as much usable output energy per unit volume of fuel as does burning gasoline in a conventional gasoline automotive engine. Because of the combination of preheating, running lean, and the use of ethyl alcohol, the proposed engine would generate less power per unit volume than does a conventional automotive gasoline engine. Consequently, for a given power level, the main body of the proposed engine would be bulkier. However, because little or no exhaust cleanup would be needed, the increase in bulk of the engine could be partially offset by the decrease in bulk of the exhaust system. The regenerative preheating also greatly reduces the external engine cooling requirement, and would translate to reduced engine bulk. It may even be possible to accomplish the remaining cooling of the engine by use of air only, eliminating the bulk and power consumption of a water cooling system. The combination of a Miller-cycle engine with regenerative air preheating, ethyl alcohol fuel, and hybrid operation could result in an automotive engine system that satisfies the need for a low pollution, high efficiency, and simple engine with a totally renewable fuel.

Weinstein, Leonard↗
DOE OSTI2022

Engineering Nanostructured Interfaces of Hexagonal Boron Nitride-Based Materials for Enhanced Catalysis

Hexagonal boron nitrides (h-BNs) are attractive two-dimensional (2D) nanomaterials that consist of alternating B and N atoms and layered honeycomb-like structures similar to graphene. They have exhibited unique properties and promising application potentials in the field of energy storage and transformation. Recent advances in utilizing h-BN as a metal-free catalyst in the oxidative dehydrogenation of propane have triggered broad interests in exploring h-BN in catalysis. However, h-BN-based materials as robust nanocatalysts in heterogeneous catalysis are still underexplored because of the limited methodologies capable of affording h-BN with controllable crystallinity, abundant porosity, high purity, and defect engineering, which played important roles in tuning their catalytic performance. Here, in this account, our recent progress in addressing the above issues will be highlighted, including the synthesis of high-quality h-BN-based nanomaterials via both bottom-up and top-down pathways and their catalytic utilization as metal-free catalysts or as supports to tune the interfacial electronic properties on the metal nanoparticles (NPs). First, we will focus on the large-scale fabrication of h-BN nanosheets (h-BNNSs) with high crystallinity, improved surface area, satisfactory purity, and tunable defects. h-BN derived from the traditional approaches using boron trioxide and urea as the starting materials generally contains carbon/oxygen impurities and has low crystallinity. Several new strategies were developed to address the issues. Using bulk h-BN as the precursor via gas exfoliation in liquid nitrogen, single- or few-layered h-BNNS with abundant defects could be generated. Amorphous h-BN precursors could be converted to h-BN nanosheets with high crystallinity assisted by a magnesium metallic flux via a successive dissolution/precipitation/crystallization procedure. The as-fabricated h-BNNS featured high crystallinity and purity as well as abundant porosity. An ionothermal metathesis procedure was developed using inorganic molten salts (NaNH 2 and NaBH 4 ) as the precursors. The h-BN scaffolds could be produced on a large scale with high yield, and the as-afforded materials possessed high purity and crystallinity. Second, utilization of the as-prepared h-BN library as metal-free catalysts in dehydrogenation and hydrogenation reactions will be summarized, in which they exhibited enhanced catalytic activity over the counterparts from the previous synthesis method. Third, the interface modulation between metal NPs with the as-prepared defects’ abundant h-BN support will be highlighted. The h-BN-based strong metal–support interaction (SMSI) nanocatalysts were constructed without involving reducible metal oxides via the ionothermal procedure we developed by deploying specific inorganic metal salts, acting as robust nanocatalysts in CO oxidation. Under conditions simulated for practical exhaust systems, promising catalytic efficiency together with high thermal stability and sintering resistance was achieved. Across all of these examples, unique insights into structures, defects, and interfaces that emerge from in-depth characterization through microscopy, spectroscopy, and diffraction will be highlighted.

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

A Review on the Impact of SO 2 on the Oxidation of NO, Hydrocarbons, and CO in Diesel Emission Control Catalysis

A high-efficiency after-treatment technology has been required to meet the increasingly stringent regulations on the emissions of nitrogen oxides (NO x ), hydrocarbons (HCs), and carbon monoxide (CO) exhausts from diesel engine vehicles throughout the world. The diesel oxidation catalyst (DOC) is an indispensable part of a diesel-fueled exhaust system, which mainly functions in the oxidation of unburned HCs and CO to CO 2 and H 2 O (in the case of HCs) and a proportion of NO to NO 2 . However, the DOC will unavoidably be poisoned by trace gaseous SO 2 or accumulated sulfur on the catalyst under real operational conditions and hence impair the overall purification efficiency of the aftertreatment system. There have been significant research efforts from both academia and industry involving sulfur-relevant diesel oxidation chemistry and development of robust sulfur-resistant oxidation catalysts. In this review, we focus on recent advances in the study of SO 2 effects on the catalytic oxidation of NO, HCs, and CO over DOCs, with particular attention to the fundamentals beneath apparent observations of sulfur influence on PGM-based and non-noble metal-based catalysts in the different oxidation reactions. Regeneration methods and design rationale for sulfur-resistant catalysts are also covered. Several challenges in the future research regarding microscopic insights into the SO 2 -influencing mechanism and next-generation sulfur-resistant DOC design are highlighted toward real-world practice.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Tests of the DFT Ladder for the Fulminic Acid Challenge

Properties of the historically pivotal fulminic acid (HCNO) molecule have been computed with a panoply of 473 density functionals of all varieties, providing a snapshot of the performance of contemporary density functional theory (DFT) for a challenging chemical system. Exhaustive tabulations and statistical analyses have been carried out for geometric parameters, vibrational frequencies, barriers to linearity, and the HCN–O dissociation energy. As the DFT ladder is climbed, confusion rather than consensus ensues regarding the details of the distinctive, extremely flat H–C–N bending potential of fulminic acid and whether the equilibrium structure is linear or bent. While high-ranking DFT functionals produce the smallest errors for the HCN + O( 3 P) → HCNO reaction energy, lower rungs emerge as the best performers for many of the bond distances and harmonic vibrational frequencies. This research shows that the current DFT zoo of approximations does not constitute a transparent ladder of increasingly accurate methods that consistently converges on definitive predictions for various properties of HCNO. Additional analyses are performed on the side effects of popular dispersion corrections on the covalently bonded properties and thermochemistry of HCNO.

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

HEPA Filter Age Evaluation Report

In 2020, PNNL completed a literature search for high-efficiency particulate air (HEPA) filter age information. HEPA filters are used in many operations to remove particulate matter from effluent exhaust streams. They are thought to degrade over time both during proper storage and during normal operational service; however, the rate at which the filters degrade remains unknown. This brings into question if age is an adequate indicator of HEPA filter performance. Data from six previous reports were obtained from the literature search and combined to create a data set of 1600 operating filters. Filter usage was identified from multiple facilities. The various types of filters (e.g., axial flow, self-contained, and standard 24 x 24 x 11.5 inches; and both separator and separatorless) reported were constructed to the requirements Section FC (HEPA Filters) or Section FK (Special HEPA Filters) of the American Society of Mechanical Engineers AG-1 code. Filters were presumed to have continuously met the operational criteria and in particular passed both annual efficiency tests and annual DP measurements. The environmental conditions within the exhaust system were also assumed adequate for long-term filter operation. The data, by the nature of the reports, excludes rejected filters from quality assurance evaluations, intake, or installation testing. The collective data set shows over half of were operating past the current 10-year Department of Energy (DOE) limit. Data was evaluated for age lifetime using a linear trendline, survival function, probability functions, and failure rate; financial impacts were also addressed. This report supports the notion that HEPA filters can operate safely and efficiently under proper maintenance well past the 10-year lifetime established by DOE. Using the results of the four age evaluation approaches, they collectively point to the reasonableness of an operating HEPA filter lifetime of 20 years. The results are not necessarily definitive, but nevertheless, they are promising. The analysis provides reasonable assurance that when implemented using a graded approach with well-defined performance and operational requirements, extending the service life for HEPA filters beyond 10 years is low risk.

42 ENGINEERING↗
DOE OSTI2022

Effect of Micro-Structural Dispersity of SiMo Ductile Iron on High Temperature Performance during Static Oxidation

High silicon and molybdenum (SiMo) ductile iron is commonly used for car exhaust systems, and its micro-structural dispersity depends on intrinsic parameters, which include alloy composition and inoculation efficiency, as well as extrinsic factors, such as casting wall thickness and molding material, which define cooling rate during solidification. Micro-structural dispersity is referred to as the degree of heterogeneity of sizes of structural constituencies within the microstructure. A variation in the micro-structural dispersity could impact the high temperature performance of SiMo ductile iron during static oxidation and transient thermo-mechanical loading conditions. In this study, static high temperature tests were performed on SiMo ductile iron solidified in a casting with varying wall thicknesses from 5 mm to 100 mm. The faster solidified specimens (taken from near chilled casting surfaces) had extremely high micro-structural dispersity as compared to the thicker section samples. After thermal exposure, each of the samples were characterized using 2D sections and 3D µCT images, and the results indicated an order of magnitude difference in graphite phase dispersity. The surface degradation was quantified after static oxidation experiments were implemented at temperature intervals between 650 °C and 800 °C. Non-destructive µCT 3D analysis and SEM/EDS were performed on cross sections and used to quantify the scale topology and structure. Carbon analysis was used to decouple the scale formation and decarburization phenomena that occurred within the samples. These methods enabled the quantification of the oxidation of the SiMo cast iron with different micro-structural dispersity levels after being exposed to high temperature static oxidation. Additionally, the complex material behavior during oxidation-assisted transient thermo-mechanical loading will be presented in a separate article.

36 MATERIALS SCIENCE↗