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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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34 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Post-irradiation examination of the Sirius-1 nuclear thermal propulsion fuel test

Nuclear Thermal Propulsion (NTP) systems hold promise in reducing transit times for exploration of the solar system by both crewed and uncrewed missions. NTP systems currently under investigation include a once-through high-temperature gas-cooled fission reactor to provide thermal energy to heat the coolant, which also serves as the propellant. The fuel system consists of angular UN fuel particles dispersed in a matrix of W/Re, creating a ceramic and metallic composite or cermet, which has been irradiated in Idaho National Laboratory's (INL) Transient Reactor Test Facility (TREAT). This enabled evaluation of these materials under representative nuclear heating rates (~95 K/s) and peak surface temperatures (~2527 K). Further, these surface conditions were indicative of achievement of the target peak internal temperature of approximately 2850 K. These tests named Sirius-1 (UN–W/Re), have been irradiated and this paper will present post-irradiation examination results. The Sirius-1 test produced minor, stable cracks in the fuel specimen and spalling of surface material. Volatilized uranium ‘soot’ was found deposited on the inner wall of the irradiation capsule indicating loss of some fissile material from the fuel specimen. Spalling from the surfaces was also noted upon visual inspection. Uranium diffusion from the fuel particles resulted in the formation of U/Re phases and the production of a laminar microstructure on the edge of the fuel system. Overall, the specimen was stable and remained within a coolable geometry upon conclusion of multiple thermal cycles to prototypical operating temperatures.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Converting Carbon Dioxide into Carbon Nanotubes by Reacting with Ethane

In this study, the urgency to mitigate environmental impacts from anthropogenic CO 2 emissions has propelled extensive research efforts on CO 2 reduction. The current work reports a novel approach involving transforming CO 2 and ethane into carbon nanotubes (CNTs) using earth-abundant metals (Fe, Co, Ni) at 750 °C. This route facilitates long-term carbon storage via generating high-value CNTs and produces valuable syngas with adjustable H 2 /CO ratios as byproducts. Without CO 2 , direct pyrolysis of ethane undergoes rapid deactivation. The participation of CO 2 not only enhances the durability of the catalyst, but also contributes about 30 % of the CNTs production, presenting a viable solution to CO 2 challenges. The CNT morphology depends on the catalyst used. Co- and Ni-based catalysts produce CNT with a 20 nm diameter and micrometer length, whereas Fe-based catalysts yield bamboo-like structures. This work represents a pioneering effort in utilizing CO 2 and ethane for CNT production with potential environmental and economic benefits.

09 BIOMASS FUELS↗
DOE OSTI2022

A Dual–Phase Electrolyte for High–Energy Lithium–Sulfur Batteries

Dissolution of lithium polysulfides (LiPSs) is essential for fast cathode kinetics, but detrimental for anode stability, especially under lean electrolyte conditions. Here in this work, the phase separation phenomenon between solvents with different polarities (tetramethyl sulfone [TMS] and dibutyl ether [DBE]) is utilized to enable the design of a dual-phase electrolyte. High-polarity, high-density TMS–lithium bis(trifluoromethanesulfonyl)imide–ammonium trifluoroacetate as the cathode electrolyte strongly solvates LiPSs, which propel the sulfur redox reaction. Moreover, the composite of DBE and a polymeric ion conductor serves as the anode electrolyte. The addition of DBE in the anode side effectively prevents the crossover of corrosive species (LiPSs and ammonia trifluoroacetate), enabling a significant improvement in Li-metal anode stability. The electrode-specific dual-phase electrolyte design provides electrochemical performance superior to conventional electrolytes. Without additional electrode engineering, pouch cells assemble with the dual-phase electrolyte cycle under a lean electrolyte (4 µL mg –1 ) and low-Li-excess condition (N/P = 3) for 120 cycles.

25 ENERGY STORAGE↗
DOE OSTI2022

Silicon alloying enhances fast heating rate combustion of aluminum particles

Alloys and composites of aluminum (Al) have shown promise in regulating and enhancing particle combustion for energy generation applications. Recent work on aluminum-silicon (Al-Si) spherical alloy particles has shown improved combustion at low heating rates through enhanced diffusion accompanying a lower melting temperature. This study extends reactivity analysis to higher heating rates, comparing oxidation of Al-Si with Al. Flame speeds of Al-Si powder mixed with molybdenum trioxide (MoO 3 ) powder (Al-Si+MoO 3 ) exhibited a faster transition to steady propagation relative to Al+MoO 3 . Bomb calorimetry experiments revealed up to 5.8% greater early temperature rise for Al-Si powder. Rapid steady propagation for Al-Si mixture and faster temperature rise for Al-Si particles were attributed to accelerated kinetics evidenced in thermal equilibrium analysis of the mixtures using a differential scanning calorimeter (DSC). Larger DSC exotherms in the early stages of oxidation (i.e., 480–720 °C) correlated with early heat release and promoted steady flame propagation for Al-Si+MoO 3 compared with Al+MoO 3 . Furthermore, in multiple heating rate DSC studies, Al-Si+MoO 3 ignited at a lower heating rate (i.e., 15 ⁰C/min) than Al+MoO 3 (i.e., 20 ⁰C/min). Both mixtures ignited at temperatures less than 625 °C which is above the melting temperature of Al-Si (574 °C) and below Al (659 °C). Thus, alloy particle fuels with enhanced diffusion-controlled kinetics promote steady flame propagation and show promise for energy generation applications. This is especially promising for technologies driven by enhanced condensed phase combustion such as some propellant additives or applications dependent on reliable burn rates such as pyrotechnic time delay formulations and primers.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Experimental, numerical and analytical evaluation of j × B -thrust for fast-liquid-metal-flow divertor systems of nuclear fusion devices

Abstract Divertor systems of fusion devices are exposed to intense heat loads from plasmas, which degrade solid plasma-facing components. Fast liquid metal (LM) flow divertors may be more advantageous for this purpose but have risk of piling due to intense magnetohydrodynamic (MHD) drag. However, severe deceleration of the flow could be countered with the injection of currents that are transverse to external magnetic fields, allowing to thrust the flow with j × B (Lorentz) forces. Given that the injection of currents as an approach to propel LM-divertor flows has remained experimentally understudied, this article focuses on the evaluation of j × B -thrust and finding its drawbacks. j × B -thrust was experimentally tested with free-surface-LM flows, a vertical magnetic field and an externally applied current. Experiments were reviewed with a theoretical model, showing agreement in the trends of theory and experiments. Full 3D-MHD-free-surface-flow simulations were also performed with FreeMHD and confirmed the sensitivity to unstable flow behavior in LM systems when applying external currents. Furthermore, excessive power requirements are expected for the implementation of j × B -thrust at the reactor scale, making these systems inefficient for commercial devices. This paper evidences that the simple operation of a LM-flow divertor with j × B -thrust, without any of the instabilities caused from reactor plasmas or parasitic currents, already presents intrinsic challenges.

Magnetohydrodynamics↗
DOE OSTI2021

Unlocking the Electrochemical–Mechanical Coupling Behaviors of Dendrite Growth and Crack Propagation in All-Solid-State Batteries

Dendrite growth and crack propagation are two major hurdles on the road towards the large-scale commercialization of lithium metal all-solid-state batteries (ASSBs). Due to the high multiphysics coupled nature of the underlying dendrite growth mechanism, understanding it has been difficult. Herein, for the first time, an electrochemical-mechanical model is established that directly couples dendrite growth and crack propagation from a physics-based perspective at the cell level. Results reveal that overpotential-driven stress propels a crack to penetrate through the solid electrolyte, creating vacancies for dendrite growth, leading to the short circuit of the battery. Thus, high lithiation/charging rate and low conductivity of electrolytes can accelerate the electrochemical failure of the battery. It is further discovered that Young's modulus E LLZO of the electrolyte has competing contributions to the fracture and dendrite growth; specifically, when E LLZO = 40-100 GPa, the short circuit is triggered early. A larger toughness value hinders the crack propagation and mitigates the Li dendrite growth. The developed multiphysics model provides an in-depth understanding of the coupling of crack propagation and dendrite growth within ASSBs and an insightful mechanistic design guidance map for robust and safe ASSB cells.

25 ENERGY STORAGE↗
DOE OSTI2024

Non-Reciprocity, Metastability, and Dynamic Reconfiguration in Co-Assembly of Active and Passive Particles

Living organisms often exhibit non-reciprocal interactions where the forces acting on the objects are not equal in magnitude or opposite in direction. The combination of reciprocal and non-reciprocal interactions between synthetic building blocks remains largely unexplored. Here, out-of-equilibrium assemblies of non-motile isotropic passive and metal-patched motile active particles are formed by overlapping bulk interactions with directed self-propulsion. An external alternating current (AC) electric field generates concurrent dipolar and induced-charge electrophoretic forces between the particles which are evaluated using microscopy. The interaction force measurements allow to determine the degree of reciprocity in interactions, which is tunable by designing the active particle and its trajectory. While linearly-propelled active particles evade assembly with passive particles, helically propelled active particles form active-passive clusters with dynamic reconfiguration and long-lived metastability. Large clusters display programmable fluctuations and reconfigurability by controlling the fraction of active particles. The study establishes principles of integrating reciprocal and non-reciprocal interactions in guided colloidal assembly of reconfigurable metastable structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Digital Twin for Chemical Science (DTCS) v0.01

Directly visualizing the trajectories of chemistry can unravel novel insights into the behavior of catalysts, gas phase reactions, photo-induced dynamics, and building blocks for quantum information processing. The ability of explicitly identifying, tracking, and tagging the exchange of matter, hence the annihilation and creation of new chemical species, can be best realized through a close coupling of theory and experiment. While the synchrotron-based characterization facilities propelled rapidly in its hardware, providing higher brightness, better resolution, and more precision, the software infrastructure is lagging. We developed DTCS (Digital Twin for Chemical Science) v.01, a central platform that faithfully mimics advanced instrumentations in Scientific User Facilities, by solving a variety of technical challenges in data acquisition, analysis, and model-driven interpretation. Rooted in physics and accelerated by AI, we validated this concept by direct comparison with precise experimental X-ray Photoelectron Spectroscopy (XPS) observations using a ubiquitous metal-water interfacial scenario, i.e., Ag/H2O as our main narrative. The DTCS v.01 input mirrors how the bench chemists work, with the output directly linked to the end station computer, thereby providing a user-friendly, knowledge-driven, and accessible user experience with mechanistic insights standardized in a way that are ready to be published, versioned, and transferred flexibly.

Qian, Jin↗
DOE OSTI2025

Substitutional doping of 2D transition metal dichalcogenides for device applications: Current status, challenges and prospects

Two-dimensional (2D) transition metal dichalcogenides (TMDs) have emerged as a class of materials with exceptional electronic, optical, and mechanical properties, making them highly tunable for diverse applications in nanoelectronics, optoelectronics, and catalysis. Here, this review focuses on substitutional doping of TMDs, a key strategy to tailor their properties and enhance device performance, with a focus on its applications over the past five years (2019–2024). We delve into both theoretical and experimental doping approaches, including established methods like chemical vapor transport (CVT) and chemical vapor deposition (CVD) alongside liquid phase exfoliation (LPE) and post-synthesis treatments. Advanced growth techniques are also explored. Challenges like dopant uniformity, concentration control, and stability are addressed. The influence of various dopants on the electronic band structure, carrier concentration, and defect engineering is analyzed in detail. We further explore recent advancements in utilizing doped TMDs for field-effect transistors (FETs), photodetectors, sensors, photovoltaics, optoelectronic devices, energy storage and conversion, and even quantum computers. By examining both the potential and limitations of substitutional doping, this review aims to propel future research and technological advancements in this exciting field.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Effects of Surface Treatments on the Outgassing of 3D-Printed 316L Stainless Steel.

Fermi National Accelerator Laboratory (Fermilab) is a world leader in designing and operating particle accelerators for nuclear and particle physics research. These accelerators rely on electric fields to propel particle beams, which are then directed and focused using magnetic fields. To ensure these beams travel without interference, they must move through an ultra-high vacuum environment, typically around 10⁻⁹ torr. Maintaining such a vacuum requires materials with exceptionally low outgassing rates. 316L stainless steel is a common material choice for vacuum systems due to its low outgassing rates, excellent corrosion resistance, non-magnetic properties, and high mechanical strength. When manufactured using traditional methods like machining, extrusion, and casting, the vacuum properties of 316L stainless steel are well understood. However, the behavior of 316L stainless steel produced through additive manufacturing, such as Direct Metal Laser Sintering (DMLS), is not as well documented. This study aims to determine the outgassing rate of 316L stainless steel fabricated using DMLS. The investigation focuses on measuring the outgassing rates of 1.5 2 vacuum reducers and evaluating the effects of surface preparation techniques, such as mechanical polishing and electropolishing, on the outgassing performance. Understanding the outgassing performance of 3D-printed 316L stainless steel could enable Fermilab engineers to adopt this fabrication method for producing complex parts designed for ultra-high vacuum environments. These advancements have the potential to benefit projects, such as the Long-Baseline Neutrino Facility (LBNF) and the Proton Improvement Plan-II (PIP-II), by improving design flexibility and fostering innovation in accelerator development.

Cloud, Jaiden [Central State University]↗
DOE OSTI2024

Bridging the gap between academic research and industrial development in advanced all-solid-state lithium–sulfur batteries

The energy storage and vehicle industries are heavily investing in advancing all-solid-state batteries to overcome critical limitations in existing liquid electrolyte-based lithium-ion batteries, specifically focusing on mitigating fire hazards and improving energy density. All-solid-state lithium–sulfur batteries (ASSLSBs), featuring earth-abundant sulfur cathodes, high-capacity metallic lithium anodes, and non-flammable solid electrolytes, hold significant promise. Despite these appealing advantages, persistent challenges like sluggish sulfur redox kinetics, lithium metal failure, solid electrolyte degradation, and manufacturing complexities hinder their practical use. Further, to facilitate the transition of these technologies to an industrial scale, bridging the gap between fundamental scientific research and applied R&D activities is crucial. Our review will address the inherent challenges in cell chemistries within ASSLSBs, explore advanced characterization techniques, and delve into innovative cell structure designs. Furthermore, we will provide an overview of the recent trends in R&D and investment activities from both academia and industry. Building on the fundamental understandings and significant progress that has been made thus far, our objective is to motivate the battery community to advance ASSLSBs in a practical direction and propel the industrialized process.

25 ENERGY STORAGE↗
DOE OSTI2021

Realizing the data-driven, computational discovery of metal-organic framework catalysts

Metal-organic frameworks (MOFs) have been widely investigated for challenging catalytic transformations due to their well-defined structures and high degree of synthetic tunability. These features, at least in principle, make MOFs ideally suited for a computational approach towards catalyst design and discovery. Nonetheless, the widespread use of data science and machine learning to accelerate the discovery of MOF catalysts has yet to be substantially realized. In this review, we provide an overview of recent work that sets the stage for future high-throughput computational screening and machine learning studies involving MOF catalysts. This is followed by a discussion of several challenges currently facing the broad adoption of data-centric approaches in MOF computational catalysis, and we share possible solutions that can help propel the field forward.

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

External perturbation-driven Sabatier breakthrough

The Sabatier reaction (CO 2 + 4H 2 → CH 4 + 2H 2 O) is gaining renewed interest due to its potential to reduce energy carrier storage costs, serve as a feedstock for various organic chemicals, and supply in-situ propellant and life-support resources for long-duration Mars missions. This study demonstrates that combining a modest 2 mA electric field with H 2 feed modulation markedly elevates the CO 2 hydrogenation activity of 2 wt% Ru/CeO 2 catalyst. CO 2 conversion reaches 88 % and 93 % with a CH 4 yield of 83 % and 89 % at 350 °C and 450 °C, respectively. A simple lumped kinetic model reveals that the combined external perturbations not only shift the reaction mechanism but also redistribute key surface-adsorbed intermediates such as hydrogen adatoms and hydrogen-activated CO 2 among the Ru clusters, Ru/CeO 2 interface, and ceria surface. The electric field accelerates the conversion of adsorbed CO 2 to the hydrogenated CO 2 species on Ru and boosts CH 4 formation rate constant, while simultaneously suppresses the formation of undesired, non-reactive surface intermediates. Degree-of-rate-control analysis pinpoints proton migration across the metal-support interface as the decisive lever under these coupled perturbations. In conclusion, these findings establish that rational pairing of metal-support design with well-tuned electric fields and feed oscillations can unlock unprecedented Sabatier rates, guiding the development of next-generation reactors for efficient CO 2 to CH 4 conversion.

10 - SYNTHETIC FUELS↗
DOE OSTI2021

In–Depth Analysis of the Degradation Mechanisms of High–Nickel, Low/No–Cobalt Layered Oxide Cathodes for Lithium–Ion Batteries

A rational compositional design of high-nickel, cobalt-free layered oxide materials for high-energy and low-cost lithium-ion batteries would be expected to further propel the widespread adoption of electric vehicles (EVs), yet a composition with satisfactory electrochemical properties has yet to emerge. The previous work has demonstrated a promising LiNi 0.883 Mn 0.056 Al 0.061 O 2 (NMA-89) composition that outperformed high-nickel, cobalt-containing analogs in cycling stability and maintained a comparable rate performance and thermal stability. Herein, the capacity fading mechanism of NMA-89 in a pouch full cell with a 4.2 V cutoff is compared to that of its cobalt-containing analogs. The results reveal that particle cracking in LiNi 0.89 Mn 0.055 Co 0.055 O 2 (NMC-89) and LiNi 0.883 Co 0.053 Al 0.064 O 2 (NCA-89) leads to a loss of active material and an increase in surface area, thereby exacerbating structural and surface instabilities, accelerating impedance and polarization growth, and ultimately reducing their capacity retentions. LiNi 0.89 Mn 0.044 Co 0.042 Al 0.013 Mg 0.011 O 2 (NMCAM-89) and NMA-89 experience subdued surface reactions and maintain spherical particle structures, both of which are conducive to their capacity retentions during long-term cycling. Furthermore, this investigation offers insights into how specific transition-metal ions dictate the electrochemical stability of high-Ni layered oxide cathode materials, highlights the benefit of Mn-Al combination in NMA-89, and presents potential strategies to further enhance the performance of this novel class of cathode materials.

degradation mechanisms↗
DOE OSTI2021

3d-Orbital Occupancy Regulated Ir-Co Atomic Pair Toward Superior Bifunctional Oxygen Electrocatalysis

Atomically dispersed metal catalysts are hailed as the most promising catalyst category for oxygen electrocatalysis. However, the challenges in regulating electronic configuration and unveiling the mechanism on the atomic scale are hindering their practical implementation. Herein, we modulate the Co d-orbital electron configuration by constructing the Ir–Co atomic pair toward boosted bifunctional activity. The as-developed dual-atom IrCo–N–C catalyst displays unprecedented activity with a half-wave potential of 0.911 V for oxygen reduction reaction and only 330 mV overpotential at 10 mA cm –2 for oxygen evolution reaction, outperforming the single-atom counterparts as well as the commercial Pt/C and Ir/C benchmarks. The impressive bifunctionality is also verified in a Zn–air battery prototype with an ultra-high cyclability over 450 cycles. Furthermore, theoretical calculations are performed to shed light on the synergetic effects of the atomic pair site, where the incorporation of Ir atom alters the d-orbital energy level of Co and thus induces the re-arrangement of d-electron toward intensified spin polarization. As a result, the lower occupancy of d z 2 orbital facilitates the electron acceptation from oxygen to form a stronger Co–O σ bond, thereby propelling faster reaction kinetics.

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

Solution Chemistry of Copper(II) Binding to Substituted 8-Hydroxyquinolines

8-Hydroxyquinolines (8HQs) are a family of lipophilic metal ion chelators that have been used in a range of analytical and pharmaceutical applications over the last 100 years. More recently, CQ (clioquinol; 5-chloro-7-iodo-8-hydroxyquinoline) and PBT2 (5,7-dichloro-2-[(dimethylamino)methyl]-8-hydroxyquinoline) have undergone clinical trials for the treatment of Alzheimer’s disease and Huntington’s disease. Because CQ and PBT2 appear to redistribute metals into cells, these compounds have been redefined as copper and zinc ionophores. Despite the attention surrounding the clinical trials and the clear link between 8HQs and metals, the fundamental solution chemistry of how these compounds bind divalent metals such as copper and zinc, as well as their mechanism(s) of action in mammalian systems, remains poorly understood. Here, we used a combination of X-ray absorption spectroscopy (XAS), high-energy resolution fluorescence detected (HERFD) XAS, electron paramagnetic resonance (EPR), and UV–visible absorption spectroscopies to investigate the aqueous solution chemistry of a range of 8HQ derivatives. To circumvent the known solubility issues with 8HQ compounds and their complexes with Cu(II), and to avoid the use of abiological organic solvents, we have devised a surfactant buffer system to investigate these Cu(II) complexes in aqueous solution. Our study comprises the first comprehensive investigation of the Cu(II) complexes formed with many 8HQs of interest in aqueous solution, and it provides the first structural information on some of these complexes. We find that halogen substitutions in 8HQ derivatives appear to have little effect on the Cu(II) coordination environment; 5,7-dihalogenated 8HQ conformers all have a pseudo square planar Cu(II) bound by two quinolin-8-olate anions, in agreement with previous studies. Conversely, substituents in the 2-position of the 8HQ moiety appear to cause significant distortions from the typical square-planar-like coordination of most Cu(II)-bis-8HQ complexes, such that the 8HQ moieties in the Cu(II)-bis-8HQ complex are rotated approximately 30–40° apart in a “propeller-like” arrangement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗