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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 1,135 records · Page 63
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Influence of NOx chemistry on the prediction of natural gas end-gas autoignition in CFD engine simulations

Natural gas (NG) represents a promising low-cost/low-emission alternative to diesel fuel when used in high-efficiency internal combustion engines. Advanced combustion strategies utilizing high EGR rates and controlled end-gas autoignition can be implemented with NG to achieve diesel-like efficiencies; however, to support the design of these next-generation NG ICEs, computational tools, including single- and multi-dimensional simulation packages will need to account for the complex chemistry that can occur between the reactive species found in EGR (including NOx) and the fuel. Research has shown that NOx plays an important role in the promotion/inhibition of large hydrocarbon autoignition and when accounted for in CFD engine simulations, can significantly improve the prediction of end-gas autoignition for these fuels. However, reduced NOx-enabled NG mechanisms for use in CFD engine simulations are lacking, and as a result, the influence of NOx chemistry on NG engine operation remains unknown. Here, we analyze the effects of NOx chemistry on the prediction of NG/oxidizer/EGR autoignition and generate a reduced mechanism of a suitable size to be used in engine simulations. Results indicate that NG ignition is sensitive to NOx chemistry, where it was observed that the addition of EGR, which included NOx, promoted NG autoignition. The modified mechanism captured well all trends and closely matched experimentally measured ignition delay times for a wide range of EGR rates and NG compositions. Here, the importance of C2-C3 chemistry is noted, especially for wet NG compositions containing high fractions of ethane and propane. Finally, when utilized in CFD simulations of a Cooperative Fuels Research (CFR) engine, the new reduced mechanism was able to predict the knock onset crank angle (KOCA) to within one crank angle degree of experimental data, a significant improvement compared to previous simulations without NOx chemistry.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2024

Advancing the Performance of Lithium-Rich Oxides in Concert with Inherent Complexities: Domain-Selective Substitutions

Historically, modifications to Li- and Mn-rich (LMR) cathodes have been studied in relation to their efficacy in solving challenges such as oxygen loss and voltage fade, which are inherent to the activation process of these electrodes. However, even in the presence of these phenomena, well-optimized LMR cathodes show considerable promise as earth-abundant options, particularly if other barriers to implementation can be overcome or mitigated. As the complex mechanisms of LMR electrodes are known to stem from the local, chemical inhomogeneities that define the nanocomposite domain nature of these oxides, strategies aimed at manipulating the performance of activated electrodes, irrespective of voltage fade, through domain-selective modifications, could prove instructive. In this work, we use a novel synthesis process aimed at influencing the site occupancy of substituted Sn 4+ , as an example 4+ cation, into a Co-free Li 1.13 Mn 0.57(1–x) Sn 0.57x Ni 0.3 O 2 LMR oxide. We show that Sn 4+ can be selectively substituted into Li-rich environments. The consequences are revealed to be both chemical and morphological, and the domain-selective doping strategy provides a knob for directed control of the low state-of-charge impedance behavior. In conclusion, these results reveal new clues and insights with respect to further advancing the practical relevance of LMR cathode particles and electrodes.

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

Facet Impact of CuMn 2 O 4 Spinel Nanocatalysts on Enhancement of the Oxygen Reduction Reaction in Alkaline Media

Surface-structure engineering represents an attractive strategy to optimize the energy conversion performance of nanocatalysts using their deliberately controlled exposed facets. To further exploit the potential of non-PGM-based spinel catalysts for alkaline oxygen reduction reaction (ORR), a cathodic fuel cell reaction, we hereby report a strategy of ORR improvement by controlling the crystallographic facets of ultra-small CuMn 2 O 4 spinel nanocatalysts through a developed colloidal synthesis approach. The synthesis of CuMn 2 O 4 nanocrystals with morphological control relies on the design and selection of the Cu-/Mn-precursors with striking discrepancies in reaction kinetics. Following carbon loading and an annealing post-treatment of the as-synthesized nanocatalysts, the exclusively {101} facet-exposed CuMn 2 O 4 spinel nano-octahedra exhibit improved electrocatalytic activity toward ORR in 1 M KOH, when compared to their spherical counterparts, exhibiting a mass activity (MA) of 37.6 A/g at 0.85 V. After 10,000 cycles of ORR durability test, the nano-octahedra still retain an MA of 24.5 A/g, which is twice that of the CuMn 2 O 4 spinel nanospheres. Structural characterizations after durability testing indicate that the MA decay is likely associated with a decrease in the Mn 3+ fraction and the emergence of Cu + on CuMn 2 O 4 nano-octahedral surfaces. Finally, as a paradigm, this synthesis approach could be extended to other Mn-based spinel nanocatalysts with precise shape control, enabling us to understand and establish the relationship between the surface lattice/valence state and electrocatalytic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Population-level control of two manganese oxidases expands the niche for bacterial manganese biomineralization

Abstract The enzymatic oxidation of aqueous divalent manganese (Mn) is a widespread microbial trait that produces reactive Mn(III, IV) oxide minerals. These biominerals drive carbon, nutrient, and trace metal cycles, thus playing important environmental and ecological roles. However, the regulatory mechanisms and physiological functions of Mn biomineralization are unknown. This challenge arises from the common occurrence of multiple Mn oxidases within the same organism and the use of Mn oxides as indicators of combined gene activity. Through the detection of gene activation in individual cells, we discover that expression ofmnxGandmcoA, two Mn oxidase-encoding genes inPseudomonas putidaGB-1, is confined to subsets of cells within the population, with each gene showing distinct spatiotemporal patterns that reflect local microenvironments. These coordinated intra-population dynamics control Mn biomineralization and illuminate the strategies used by microbial communities to dictate the extent, location, and timing of biogeochemical transformations.

Biotechnology & Applied Microbiology↗
DOE OSTI2020

Phase evolution during lithium–indium halide superionic conductor dehydration

Select rare-earth alkali halides have demonstrated high lithium ion conductivity. The conductivity appears to be related to the stability of the crystal phase, ordering of the lithium sublattice and the amount of residual H 2 O. Li 3 InCl 6 can be synthesized from concentrated aqueous solution through controlled dehydration. In this work, we track Li 3 InCl 6 dehydration using a multimodal approach that combines thermogravimetric, spectroscopic, X-ray diffraction, and neutron scattering techniques. In situ X-ray diffraction suggests a single phase transition caused by dehydration, in disagreement with spectroscopic and thermodynamic measurements. Neutron scattering, being sensitive toward the H 2 O and Li sublattices, reveals multiple phase transitions. We show that the loss of the final trace H 2 O leads to strain and grain boundary formation. Thus, controlled dehydration may be a viable strategy for high-throughput processing for roll-to-roll manufacturing of REAH solid electrolytes.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Low-temperature access to active iron and iron/nickel nitrides as potential electrocatalysts for the oxygen evolution reaction

Low-temperature, scalable routes to transition metal nitride (TMN) nanoparticles are desirable for a wide range of applications, yet their synthesis typically requires high temperatures (>350 °C) and reactive gas environments (e.g., NH 3 or H 2 /N 2 ). Here, we report a colloidal synthesis of mono- and bimetallic TMN nanoparticles using preformed metal carbonyl clusters as precursors and urea or diethylenetriamine (DETA) as nitrogen sources. This strategy enables access to size-controlled, phase-pure ε-Fe 3 N x and Fe y Ni 3−y N nanoparticles at temperatures below 300 °C, without the need for flowing reactive gas atmospheres. By systematically varying nitrogen precursor, reaction temperature, and cluster identity, we achieve tunable nitrogen stoichiometry (x) and phase selectivity between N-rich and N-poor TMNs. Structural and magnetic characterization confirms clean decomposition of the precursors and phase formation consistent with controlled nitridation at the nanoscale. Preliminary electrochemical measurements in alkaline media demonstrate that these materials exhibit oxygen evolution reaction (OER) overpotentials comparable to RuO 2 , highlighting their viability for future electrocatalytic applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Towards string order melting of spin-1 particle chains in superconducting transmons using optimal control

Utilizing optimal control to simulate a model Hamiltonian is an emerging strategy that leverages the intrinsic physics of a device with digital quantum simulation methods. Here we evaluate optimal control for probing the nonequilibrium properties of symmetry-protected topological (SPT) states simulated with superconducting hardware. Assuming a tunable transmon architecture, we cast the evolution of these SPT states as a series of one- and two-site pulse optimization problems that are solved in the presence of leakage constraints. From the generated pulses, we classically simulate the time-dependent melting of the perturbed SPT string order across a six-site model with an average state infidelity of 10 -3 . The feasibility of these pulses as well as their efficient application indicate that high-fidelity simulations of string order melting are within reach of current quantum computing systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Mitigation of Cosmic Rays-Induced Errors in Superconducting Quantum Processors

Environmental radioactivity and cosmic-rays have recently been identified as a source of decoherence in super-conducting quantum bits (qubits). In particular, the absorption of cosmic-ray muons and gamma rays emitted by naturally occurring radioactive isotopes in the qubit substrate leads to correlated errors in superconducting quantum processors, posing significant challenges to quantum error correction. To enable quantum computing to scale, it is therefore necessary the devel-opment of mitigation strategies to prevent, or keep under control, error bursts due to particle impacts in the chip. While most environmental radioactive sources can be effectively suppressed using dedicated shielding, cosmic-ray muons, with their high penetration capability, can only be mitigated by moving the entire facility in a deep underground laboratory. This work explores the potential for developing a novel class of quantum processors equipped with an active veto system to protect superconducting-based quantum computers from the detrimental effects of atmospheric muons. Such a device would enable the identification of an atmospheric muon interaction within the processor and veto all operations performed during the occurrence of such an interaction. By demonstrating high detection efficiency and negligible dead time, we aim to establish that the future of quantum processors can be envisioned in above-around facilities.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Cyber-Informed Engineering Case Study of an Integrated Hydrogen Generation Plant

Strategies for securing digital instrumentation and control (I&C) systems within the nuclear industry are provided by multiple standards and guidance documents. However, since selection and use of security controls outlined in these documents are frequently only considered during or after installation, there are often limitations on their use, such as technological constraints related to design or operation. Furthermore, alternative controls intended to provide the same or similar security countermeasure as the primary control may also be infeasible at these stages, leaving the I&C system vulnerable to cyber-attacks. The limitations associated with ‘bolting on’ security controls late in the systems engineering lifecycle can be reduced by integrating Cyber-Informed Engineering (CIE) into the process. This paper evaluates the use of CIE during the high-level design stage of a hydrogen generation project where heat and electricity are provided by a nuclear power plant. Applying CIE to this project highlighted potential cyber vulnerabilities of the initial design, leading to recommendations for process flow and I&C system design modifications to reduce, and at times eliminate, the risk from both deliberate and unintentional cyber incidents.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Characterization of Biomass-Based Fuels and Fuel Blends for Low-Emissions, Advanced Compression Ignition Engines (Final Report)

The goal of the Co-Optima program was to accelerate deployment of co-optimized fuels and engines that will reduce fuel consumption, and criterion pollutants and greenhouse gas (GHG) emissions for both spark and compression-ignited engines. In this project, combustion measurements from a constant pressure flow rig (CPFR) with optical access were used to assess fundamental combustion behavior of number of different candidate fuels and fuel blends. This chamber and its peripheral systems allowed stable control of ambient air pressure and temperature and fuel injection pressure and timing for hundreds of repeat injections allowing statistical interpretation of the results. The optical diagnostics enabled capturing of liquid length, vapor length, ignition timing, lift-off length as well as localized (temporal and spatially resolved) mixture refractive index, flame structure, and soot mass. The operating conditions allowed the study of combustion conditions promoting lean lifted flame combustion (LLFC), a mixing-controlled low-temperature combustion (LTC) strategy to reduce soot production in Advanced Compression Ignition (ACI) engines.

09 BIOMASS FUELS↗
DOE OSTI2024

Solid State Solar Thermochemical Fuel (SoFuel) for Long Duration Storage

Efficient thermal storage systems, when coupled with renewable energy, enable the decarbonization of numerous industrial processes requiring high temperature steam or air, and provide a path for seasonal building heating, especially for colder climates. Existing thermal storage systems face a significant challenge due to losses inherent to all high temperature systems. A viable route to long-term storage is to use thermochemical reactions to convert concentrated solar energy to a fuel that is shelf-stable and can be stored at room temperature, thus eliminating losses associated with high temperature storage. The Solid-State Solar Thermochemical Fuel (SoFuel) technology developed by Michigan State University, Oregon State University, and Mississippi State University provides reactors and processes with minimal sensible heat losses and allows storing solar energy as a solid-state fuel at room temperature for long duration. The production of SoFuel occurs within a cylindrical cavity reduction chemical reactor that captures concentrated solar radiation from a solar field. Reactive magnesium manganese oxide (Mg-Mn-O) resides within the cylindrical cavity chemical reactor and undergoes thermal reduction as the temperature exceeds 1350°C. The thermally reduced Mg-Mn-O pellets (the SoFuel) are cooled down through a recuperative process and stored within a bin until used. The SoFuel can directly supply up to 1100°C heat to an adjacent power plant for electricity generation or industrial heating. Oxidation of SoFuel pellets occurs in a counter flow reactor and supplies heat to the user for electricity generation or industrial processing, after which the fuel is returned to the concentrating solar field where it is regenerated for re-use. Both reactors can be controlled well using a variety of strategies. With the low cost of the material, its cyclability, and the possibility of using the pelletized with on-sun reactors, or with electricity that would be curtailed, this project offers a viable option of medium- and long-term thermal energy storage.

14 SOLAR ENERGY↗
DOE OSTI2025

Solid State Solar Thermochemical Fuel (SoFuel) for Long Duration Storage

Efficient thermal storage systems, when coupled with renewable energy, enable the decarbonization of numerous industrial processes requiring high temperature steam or air, and provide a path for seasonal building heating, especially for colder climates. Existing thermal storage systems face a significant challenge due to losses inherent to all high temperature systems. A viable route to long-term storage is to use thermochemical reactions to convert concentrated solar energy to a fuel that is shelf-stable and can be stored at room temperature, thus eliminating losses associated with high temperature storage. The Solid-State Solar Thermochemical Fuel (SoFuel) technology developed by Michigan State University, Oregon State University, and Mississippi State University provides reactors and processes with minimal sensible heat losses and allows storing solar energy as a solid-state fuel at room temperature for long duration. The production of SoFuel occurs within a cylindrical cavity reduction chemical reactor that captures concentrated solar radiation from a solar field. Reactive magnesium manganese oxide (Mg-Mn-O) resides within the cylindrical cavity chemical reactor and undergoes thermal reduction as the temperature exceeds 1350°C. The thermally reduced Mg-Mn-O pellets (the SoFuel) are cooled down through a recuperative process and stored within a bin until used. The SoFuel can directly supply up to 1100C heat to an adjacent power plant for electricity generation or industrial heating. Oxidation of SoFuel pellets occurs in a counter flow reactor and supplies heat to the user for electricity generation or industrial processing, after which the fuel is returned to the concentrating solar field where it is regenerated for re-use. Both reactors can be controlled well using a variety of strategies. With the low cost of the material, its cyclability, and the possibility of using the pelletized with on-sun reactors, or with electricity that would be curtailed, this project offers a viable option of medium- and long-term thermal energy storage.

25 ENERGY STORAGE↗
DOE OSTI2023

Completely Positive Map for Noisy Driven Quantum Systems Derived by Keldysh Expansion

Accurate modeling of decoherence errors in quantum processors is crucial for analyzing and improving gate fidelities. To increase the accuracy beyond that of the Lindblad dynamical map, several generalizations have been proposed, and the exploration of simpler and more systematic frameworks is still ongoing. In this paper, we introduce a decoherence model based on the Keldysh formalism. This formalism allows us to include non-periodic drives and correlated quantum noise in our model. In addition to its wide range of applications, our method is also numerically simple, and yields a CPTP map. These features allow us to integrate the Keldysh map with quantum-optimal-control techniques. We demonstrate that this strategy generates pulses that mitigate correlated quantum noise in qubit state-transfer and gate operations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Deep learning-driven insights into super protein complexes for outer membrane protein biogenesis in bacteria

To reach their final destinations, outer membrane proteins (OMPs) of gram-negative bacteria undertake an eventful journey beginning in the cytosol. Multiple molecular machines, chaperones, proteases, and other enzymes facilitate the translocation and assembly of OMPs. These helpers usually associate, often transiently, forming large protein assemblies. They are not well understood due to experimental challenges in capturing and characterizing protein-protein interactions (PPIs), especially transient ones. Using AF2Complex, we introduce a high-throughput, deep learning pipeline to identify PPIs within the Escherichia coli cell envelope and apply it to several proteins from an OMP biogenesis pathway. Among the top confident hits obtained from screening ~1500 envelope proteins, we find not only expected interactions but also unexpected ones with profound implications. Subsequently, we predict atomic structures for these protein complexes. These structures, typically of high confidence, explain experimental observations and lead to mechanistic hypotheses for how a chaperone assists a nascent, precursor OMP emerging from a translocon, how another chaperone prevents it from aggregating and docks to a β-barrel assembly port, and how a protease performs quality control. This work presents a general strategy for investigating biological pathways by using structural insights gained from deep learning-based predictions.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Innovating the next generation of commercial smart building software

Nearly 30% of commercial building energy use is wasted due to equipment faults and HVAC controls problems. The result is increased emissions, compromised comfort and productivity, and less reliable coordination of building power needs with a clean grid. The energy impact alone represents $17 billion in potential savings. Today’s smart building software provides a robust solution to address these operational deficiencies. Energy management and information systems (EMIS) are saving up to 9% on average, with two-year paybacks. They are being incorporated into energy management processes, commissioning services, and utility programs. As effective as they are, two barriers prevent even deeper benefits; limited personnel to fix problems once they are identified, and the expense and time to manually implement changes in control systems. In partnership with the research community, the EMIS industry is developing new capabilities to overcome these barriers. Moving beyond siloed products for either fault detection and diagnostics, or optimal control, these new capabilities empower users to not only automatically identify faults, but also to push corrective action, and control improvements to their buildings. In this paper, several areas for enhancements are documented: ‘one-time’ correction of faults such as setpoints, schedules, and economizer lockouts; short-term active testing for automated proportional integral derivative (PID) loop tuning and functional testing; and continuous supervisory control for demand flexibility and year-round efficiency. Results are presented from a pair of partner implementations out of a dozen providers integrating these enhancements into their products, including field tests from across the country, and insights into operator acceptance and integration into operations and maintenance practices.

Casillas, Armando↗
DOE OSTI2022

Lithiation-Induced Defect Engineering to Promote Oxygen Evolution Reaction

Exploring efficient electrocatalysts for oxygen evolution reaction (OER) is an urgent need to advance the development of sustainable energy conversion. Though defect engineering is considered an effective strategy to regulate catalyst activity for enhanced OER performance, the controllable synthesis of defective oxides electrocatalysts remains challenging. Here, oxygen defects are introduced into NiCo 2 O 4 nanorods by an electrochemical lithiation strategy. By tuning in situ lithiation potentials, the concentration of oxygen defects and the corresponding catalytic activity can be feasibly regulated. In addition, the relationship between the changes in the defect density and electronic structure and the lithiation cut-off voltages is revealed. The results show that NiCo 2 O 4 nanorods undertook intercalation and two-step conversion reaction, in which the lithiation-induced conversion reaction gives rise to a CoO@NiO-based structure with higher defect density and lower oxidation states. As a result, the defective CoO@NiO-based catalyst exhibits exceptional OER activity with an overpotential of 270 mV at 10 mA cm -2 , which is about 74 mV below the pristine nanomaterials. In conclusion, this research proposes a novel strategy to explore high-performance catalysts with structural stability and defect control.

36 MATERIALS SCIENCE↗