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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Diffusion in undoped and Cr-doped amorphous UO 2

UO 2 fuel pellets are often doped with chromium oxide to obtain favourable properties such as higher density, improved thermal stability, large grain sizes, improved pellet-clad interaction margins, and increased fission gas retention during transients. Chromium has a low solubility limit in UO 2 , with past experimental work reporting solubility limits ranging between 0.004 to 0.06 wt.% Cr. Due to its low solubility, segregation of Cr ions to the grain boundary may occur. Further, the complexity of these boundaries may be high as observed in other ceramics resulting in disordered or amorphous regions along the boundary, affecting a range of material and operational properties of the fuel pellet. To assess these disordered regions, in this work we study amorphous undoped and Cr doped UO 2 systems (containing 10–50 at.% Cr 3+ ) that have been modelled using classical molecular dynamics methods incorporating Cr 3+ into the well-used CRG potential library. Diffusion coefficients, pre-exponential factors, and activation energies for diffusion were computed for oxygen ions, assessing the impact of structure and extrinsic species on migration. Oxygen diffusion was observed to be much faster in the undoped amorphous system compared to its crystalline counterpart. Oxygen diffusion in doped systems decreased with increasing Cr concentration, highlighting the importance of additives to retain fission products and other migratory species.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

GMRT H I mapping of mid-infrared bright blue compact dwarf galaxies W1016+3754 and W2326+0608

We present the results from deep 21 cm H i mapping of two nearby Blue Compact Dwarf Galaxies (BCDGs), W1016+3754 and W2326+0608, using the Giant Metrewave Radio Telescope (GMRT). These BCDGs are bright in mid-infrared data and undergoing active star formation. With the GMRT observations, we investigate the role of cold neutral gas as the fuel resource of the current intensive star formation activity. Star formation in these galaxies is likely to be due to the infall of H I gas triggered by gravitational perturbation from nearby galaxies. The BCDG W2326+0608 and nearby galaxy SDSS J232603.86+060835.8 share a common H I envelope. We find star formation takes place in the high H I column density gas (≳10 21 cm −2 ) regions for both BCDGs. The recent starburst and infall of metal-free gas have kept the metallicity low for the BCDG W1016+3754. The metallicity for W2326+0608 is higher, possibly due to tidal interaction with the nearby galaxy SDSS J232603.86+060835.8.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Gas transport across the low-permeability containment zone of an underground nuclear explosion

Understanding the nature of gas transport from an underground nuclear explosion (UNE) is required for evaluating the ability to detect and interpret either on-site or atmospheric signatures of noble gas radionuclides resulting from the event. We performed a pressure and chemical tracer monitoring experiment at the site of an underground nuclear test that occurred in a tunnel in Nevada to evaluate the possible modes of gas transport to the surface. The site represents a very well-contained, low gaspermeability end member for past UNEs at the Nevada National Security Site. However, there is very strong evidence that gases detected at the surface during a period of low atmospheric pressure resulted from fractures of extremely small aperture that are essentially invisible. Our analyses also suggest that gases would have easily migrated to the top of the high-permeability collapse zone following the detonation minimizing the final distance required for migration along these narrow fractures to the surface. This indicates that on-site detection of gases emanating from such low-permeability sites is feasible while standoff detection of atmospheric plumes may also be possible at local distances for sufficiently high fracture densities. Finally, our results show that gas leakage into the atmosphere also occurred directly from the tunnel portal and should be monitored in future tunnel gas sampling experiments for the purpose of better understanding relative contributions to detection of radioxenon releases via both fracture network and tunnel transport.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2023

Abstract for CRADA between NETL and Praxair Surface Technologies, Inc. (AGMT-1288)

The National Energy Technology Laboratory (NETL) and Praxair Surface Technologies (Participant) will collaborate in the design and manufacturing of new high-performance thermal barrier coatings (TBCs) for hydrogen gas turbine applications. High-throughput first-principles density functional theory (DFT) calculations will be performed to accelerate novel TBCs discovery with expanded phase field, increased temperature and erosion capabilities, low thermal conductivity, and significant toughness imparted by ferroelastic toughening for the non-transformable tetragonal oxide phase. Down-selected materials will be manufactured using solid state powder processing techniques. Testing will include isothermal aging followed by Raman and x-ray diffraction (XRD) phase analysis, indentation fracture toughness measurements, erosion testing, and thermal conductivity measurements. The collaboration will facilitate the deployment of hydrogen gas turbine technologies that are a key to the decarburization of power generation in the United States.

08 HYDROGEN↗
DOE OSTI2021

Phonon gas model for thermal conductivity of dense, strongly interacting liquids

Developing predictive thermal property models for liquids based on microscopic principles has been elusive. The difficulty is that liquids have gas-like and solid-like attributes that are at odds when considering the frameworks of microscopic models: Models for gases are simple due to randomness and low density, whereas models for crystalline solids rely on symmetry and long-range order for easier calculation. The short-range order in liquids does, however, provide structure to neighboring molecules similar to amorphous solids, and there have been recent advances indicating that collective vibrational modes store heat in liquids. Models combining Debye approximations from solid-state physics and Frenkel’s theory of liquids can accurately predict the heat capacity of liquids. Phonon-like dispersions in liquids have also been widely observed in neutron scattering experiments. These developments motivate us to propose a model where high-frequency vibrational modes, which travel at the speed of sound and have a mean free path on the order of the average intermolecular distance, conduct heat in liquids. We use this liquid phonon gas model to calculate the thermal conductivity of liquids with varying intermolecular interaction energies from strongest to weakest—Coulomb, hydrogen-bonding, Keesom, and London dispersion energy. Generally, the model is more accurate as the intermolecular interaction energy and density of liquids increase. The calculated thermal conductivity of Coulombic-bound molten sodium nitrate and hydrogen-bonded water is within 1.46% and 2.98% of the experimentally measured values, respectively, across their entire temperature ranges. Further modal analysis of the velocity and the mean free path of collective vibrations could establish the liquid phonon gas model as an accurate model for weakly interacting liquids as well.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Tierra del Fuego Case Study Capacity Expansion Analysis

This case study, developed by Net Zero World Initiative and the Government of Argentina, examines least-cost decarbonization pathways for Tierra del Fuego, Argentina, utilizing renewable energy, energy storage, hydrogen, and other decarbonization technologies. Being the second largest natural gas producing province in Argentina, Tierra del Fuego has historically relied on natural gas for their energy sector needs. As they look at possible decarbonization pathways, they face challenges due to extreme weather conditions, isolation from the mainland, and low population density. The study utilizes the Engage web application for capacity expansion modeling, addressing both business-as-usual (BAU) and accelerated decarbonization scenarios, with varying degrees of electrification and carbon emission constraints. Key findings reveal that an interconnection with the mainland, high contribution of wind energy development on Tierra del Fuego, energy storage, and hydrogen, coupled with energy-efficient electrification technologies (such as heat pumps and electric vehicles), emerge as the most cost-effective solutions to decarbonize, significantly reducing carbon emissions and total system energy costs. The study explores self-generation and interconnection alternatives, demonstrating the economic advantage of an interconnection of Tierra del Fuego with the mainland, as an alternative to 100% local generation. Sensitivity analyses on wind data sources and temporal resolutions, as well as projected natural gas prices, highlight the influence of external factors on the feasibility of decarbonization pathways. Challenges identified include the practicality of phasing out natural gas, economic uncertainty, cost implications of long-term storage technologies as wind energy increases, and geographical limitations for wind generation. The case study concludes that while substantial emissions reductions can be achieved by 2050, and be competitive with conventional pathways, achieving a full 100% decarbonization by 2050 would entail higher costs, particularly due to the significant reliance on storage solutions with higher contribution of wind energy. The analysis offers valuable insights for policymakers and stakeholders in Argentina's energy sector, emphasizing the importance of strategic planning, investment in renewable energy and storage technologies, and careful consideration of local conditions in the transition towards Net Zero targets.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2023

Fission gas retention of densely packed uranium carbonitride tristructural-isotropic fuel particles in a 3D printed SiC matrix

The Transformational Challenge Reactor (TCR) fuel form was designed to contain large, densely packed uranium carbonitride (UCN) tristructural-isotropic (TRISO) fuel particles within a 3D printed SiC matrix, increasing the uranium density compared to conventional TRISO fuel forms and offering full geometric freedom for core design. Here, this work summarizes initial low-burnup, high-power irradiation testing of TCR fuel materials, including loose UCN TRISO particles and integral fuel compacts with ~55% TRISO particles by volume, to evaluate fission gas retention. Fission gasses were fully retained in all loose particle tests and in integral compacts irradiated at low (<250 °C) surface temperatures. Initial testing at higher (~700–750 °C) fuel surface temperatures showed fission gas release (FGR) and complete fracture of three compacts, but no FGR was observed in later high temperature tests (~300–750 °C) of both fueled compacts and loose TRISO particles. Calculated thermal stresses in the failed compacts were far less than the measured strength of the SiC matrix and the stresses in some failed compacts were less than those in compacts that did not show FGR. Thermal stress-induced matrix cracks also would not cause complete fracture because the tensile stresses transition to compression in the higher temperature regions. Therefore, fuel failure was likely not caused by thermal stresses and may have been related to leakage currents from the electrical heaters and erratic fuel surface temperatures that were only observed in the test for which failure was observed. In any case, the matrix cracks propagated through the coatings of TRISO particles located in the high-density matrix regions on the peripheries of the compacts, resulting in measurable fission gas release. The discussion focuses on the importance of understanding matrix density distributions and the particle-matrix interface properties to prevent matrix cracks from causing TRISO particle failures.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Through‐Plane Conductive Hydrophobic Electrodes for CO 2 Electrolysis to Ethylene

Copper catalyst gas diffusion electrodes (GDEs) have demonstrated unique electrochemical selectivity converting CO 2 to C 2 -hydrocarbons such as ethylene and ethanol but have been challenged by their hydrophobic chemical stability and internal electrical resistance leading to low energy efficiency. Carbon-supported GDEs have low electrical resistance but lack sufficient stability at industrially relevant current densities. While polymer-supported GDEs have improved hydrophobicity, they also display high in-plane electrical resistance, particularly at industrial scales. Here, in this work, we demonstrate a composite gas diffusion layer that combines hydrophobic porous polymers with an electrically conductive backbone addressing these core gas diffusion electrode (GDE) scaling challenges. We investigate the material properties of standalone porous perfluoropolyether (PFPE) polymers, including porosity and surface morphology, under varying processing conditions and then incorporate these polymers into a porous copper foam. This composite enhances the mechanical rigidity necessary for cell assembly and provides a through-plane electrical conduction path to reduce electrical resistive losses. This enhanced PFPE composite GDE displays efficient CO 2 reduction, achieving 15% ethylene energy efficiency at 100 cm 2 . These findings contribute to the development of advanced catalyst materials and electrode architectures and promote scalable strategies for electrochemical conversion of CO 2 into high-value carbon products.

Chemistry↗
DOE OSTI2021

Semiclassical shell-structure micro-macroscopic approach for the level density

Level density ρ(E,A) is derived for a one-component nucleon system with a given energy E and particle number A within the mean-field semiclassical periodic-orbit theory beyond the saddle-point method of the Fermi gas model. We obtain ρ∝I ν (S)/S ν , with I ν (S) being the modified Bessel function of the entropy S. Within the micro-macro-canonical approximation (MMA), for a small thermal excitation energy U, with respect to rotational excitations E rot , one obtains ν = 3/2 for ρ(E,A). In the case of excitation energy U larger than E rot but smaller than the neutron separation energy, one finds a larger value of ν = 5/2. A role of the fixed spin variables for rotating nuclei is discussed. The MMA level density ρ reaches the well-known grand-canonical ensemble limit (Fermi gas asymptote) for large S related to large excitation energies, and also reaches the finite micro-canonical limit for small combinatorial entropy S at low excitation energies (the constant “temperature” model). Fitting the ρ(E,A) of the MMA to the experimental data for low excitation energies, taking into account shell and, qualitatively, pairing effects, one obtains for the inverse level density parameter K a value which differs essentially from that parameter derived from data on neutron resonances.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Life-cycle analysis of recycling of post-use plastic to plastic via pyrolysis

Advanced recycling enables the application of post-use plastics (PUP) to produce valuable industrial chemicals and develop markets for recycled feedstocks. Pyrolysis is one of the most common advanced recycling technologies undergoing industrial-scale implementation for converting PUP. This paper presents a life cycle analysis (LCA) to assess greenhouse gas (GHG) emissions, fossil energy, water consumption, and solid waste impacts of converting PUP into new plastics such as high-density and low-density polyethylene (HDPE and LDPE, respectively). Data was collected from eight plastic pyrolysis companies. This study addresses the impacts of pyrolysis plant size and maturity; two substitution rate (SR) cases of pyrolysis oil with fossil-derived feedstocks in steam crackers (5% and a 20% of pyrolysis oil SR); and potentially avoided emissions from traditional end-of-life (EOL) management. Because the conventional feedstock slate of steam crackers in the Unites States is comprised of 94% gases (a mix of ethane, propane, and butane) and 6% naphtha, the 5% SR case looked at polyethylene (PE) derived from 5% pyrolysis oil, 1% naphtha, and 94% gases; while the 20% SR looked at PE derived from 20% pyrolysis oil and 80% gases. Moreover, the results are presented from two perspectives: 1) steam crackers' and 2) plastic recyclers'. In the recyclers' perspective, the results for the 5% SR showed for each kg of PUP used there was a 23% and 18% decrease in GHG emissions for HDPE and LDPE respectively, while the 20% SR showed a 4% and 3% reduction in GHG emissions for HDPE and LDPE respectively compared to virgin plastic. The 20% SR has lower GHG emissions reductions because there is an added step of hydrotreating the pyrolysis oil to remove chlorine concentrations that is not included in the 5% SR scenario. Furthermore, the 5% SR removes most of the naphtha, a more carbon intense feedstock, and replaces it with PUP-based pyrolysis oil, a less carbon intense feedstock. GHG emissions for PUP pyrolysis could be further reduced by 50% and 131% in the United States and European Union respectively if the GHG emissions of current PUP incineration practices were considered as emission reductions credits.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Lignin-Based Low-Density Rigid Polyurethane/Polyisocyanurate Foams

In this paper, unmodified kraft softwood lignin was utilized to fully replace the petroleum-based polyol for the first time in low-density rigid polyurethane/polyisocyanurate (PUR/PIR) foam. The effects of different lignin incorporation levels (0, 25, 50, 75, and 100%) on foam properties were investigated by measuring foam’s reactivity, polyol viscosity (using a rheometer), apparent density, compression strength, closed cell content (using a gas pycnometer), thermal conductivity, fire resistance, and morphology (observed through SEM). All formulated lignin-based foams met the ASTM minimum requirements for type 1 rigid insulation foams. Remarkably, the foam made by replacing 100% of the petrochemical polyol with the commercially available kraft lignin demonstrated outstanding fire resistance performance, reducing the burn length by 127%.

09 BIOMASS FUELS↗
DOE OSTI2022

Assessing the Impact of Effective Thermal Conductivity on Gas-cooled Reactor Transients in RELAP5-3D

High-temperature gas-cooled reactors (HTGRs) are a relatively mature advanced reactor concept that are of interest to industry and government for near-term deployment. These systems feature passive safety through low power density, coated particle fuels, and large graphite volumes that lead to slow heatup. In loss of flow transients, cooldown is achieved through conduction and radiation heat transfer. In prismatic block-type reactors, such as the mHTGR-350, the presence of coolant holes and fuel compacts alters the flow of heat through the blocks. To capture this effect in systems codes like RELAP5-3D, relationships for effective thermal conductivity (ETC) must be used to appropriately degrade the thermal conductivity. This work presents an assessment of the impact of ETC on performance of block-type gas-cooled reactors in a pressurized conduction cooldown (PCC) and depressurized conduction cooldown (DCC) transients. Models for PCC and DCC with bulk material thermal conductivity and ETC were run for both the mHTGR-350 and the High-Temperature Test Facility (HTTF) to determine the impact of ETC on transient performance.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Advanced thermal/environmental barrier coatings of high-entropy rare earth disilicates tuned by strong anharmonicity of Eu 2 Si 2 O 7

Advancing thermal/environmental barrier coating (TEBC) materials with integrated thermal-mechanical functions is paramount for safeguarding SiC-based ceramic matrix composites (CMCs) in high-efficiency gas turbines. Herein, we employ a synergistic approach, combining density functional theory (DFT) methods and combinatorial chemistry techniques, to design high-performance and low-cost RE 2 Si 2 O 7 (RE = rare earth elements) TEBC materials tailored for enhanced compatibility with SiC-based CMCs. Expanding on phase stability of alloying pure RE 2 Si 2 O 7 , the investigation extends to the mechanical and thermal properties of solid solution systems, including Er 1/2 Y 3/4 Yb 3/4 Si 2 O 7 , Gd 1/4 Er 1/4 Y 3/4 Yb 3/4 Si 2 O 7 , and Eu 1/4 Er 1/4 Y 3/4 Yb 3/4 Si 2 O 7 . The solid solution systems exhibit a major reduction in lattice thermal conductivity relative to their pure counterparts, achieving ultralow values of 0.25 to 0.39 W m −1 K −1 at 1500 K. Furthermore, the coefficients of thermal expansion (CTE) of these solid solutions are precisely tuned within the desired range for SiC (4.4 to 5.5 × 10 −6 K −1 ), while maintaining good mechanical properties. Here, in particular, the addition of Eu 2 Si 2 O 7 demonstrates to be an important variable to the tuning of CTE and lattice thermal conductivity by leveraging its strong anharmonicity, presenting a pioneering avenue for fine-tuning material properties. In summary, this research not only identifies promising TEBC materials with superior thermal properties, but also introduces a valuable computational material design methodology for the rapid discovery of complex materials for harsh environments.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Oxygen–coordinated low–nucleus cluster catalysts for enhanced electrocatalytic water oxidation

The oxygen evolution reaction (OER) activity of single-atom catalysts (SACs) is closely related to the coordination environment of the active site. Oxygen-coordinated atomic metal species bring about unique features beyond nitrogen-coordinated atomic metal species due to the fact that the M–O bond is weaker than the M–N bond. Herein, a series of metal–oxygen–carbon structured low-nucleus clusters (LNCs) are successfully anchored on the surface of multiwalled carbon nanotubes (M-MWCNTs, M = Ni, Co, or Fe) through a foolproof low-temperature gas transfer (300°C) method without any further treatment. The morphology and coordination configuration of the LNCs at the atomic level were confirmed by comprehensive characterizations. The synthetic Ni-MWCNTs electrocatalyst features excellent OER activity and stability under alkaline conditions, transcending the performances of Co-MWCNTs, Fe-MWCNTs and RuO 2 . Density functional theory calculations reveal that the moderate oxidation of low-nucleus Ni clusters changes the unoccupied orbital of Ni atoms, thereby lowering the energy barrier of the OER rate-limiting step and making the OER process more energy-efficient. This study demonstrates a novel versatile platform for large-scale manufacturing of oxygen-coordinated LNC catalysts.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Simulation of Transport Phenomena in Bubble Column Reactors

The production of carbon and hydrogen from methane is a viable pathway for monetizing the vast reserves of US natural gas. Liquid (metals and/or salts) bubble column reactors operating at temperatures greater than 1000° C allow the conversion of methane into hydrogen without CO 2 emission. The low-density carbon floats on top of the liquid surface, allowing an easier removal, compared to other reactor concepts for methane pyrolysis. In this current report, we present results from simulations of transport phenomena in a liquid bubble column reactor. The goal is to investigate and understand parameters that are crucial for bubble column reactor design and scale up. The report presents the formulation and numerical methods used in the multiphase direct numerical simulation software, Quilt. This software was validated for the bubbly flow using numerical and physics based test problems. Quilt was then used to perform simulations of the bubble column reactor as a parametric study, varying the bubble injection parameters. The simulations were visualized for qualitative analysis and followed up with a quantitative analysis. The effect of injection parameters on various quantitative measures of the bubble residence time, interfacial area and motion through the column are presented.

03 NATURAL GAS↗
DOE OSTI2021

Staged Z-pinch modeling of high and low atomic number liners compressing deuterium targets using parameters of the Z pulsed power facility

The staged Z-pinch is a potentially transformative magneto-inertial fusion energy concept where a high atomic number liner implodes on a deuterium or deuterium-tritium target using multi-MA pulsed current. Over the past several years, this concept was studied experimentally on 1 MA facilities with argon or krypton gas puffs compressing a magnetized deuterium target. Consistent thermonuclear neutron yield of 1010 per shot was measured with krypton liners. In this paper, we investigate the fusion performance of deuterium targets of varying density undergoing compression with low (beryllium) and high atomic number liners (silver, tantalum) using parameters of the Z pulsed power facility. Silver and tantalum liners create strong shocks that preheat the target plasma above 100 eV and pile up liner material at the liner-target interface. The increased mass density at the interface creates strong ram pressure just before the pinch stagnation time. The target plasma is heated to 2–4 keV, in contrast to the < 0.5 kV temperature calculated for the beryllium case. The high atomic number liners produce neutron yield orders of magnitude higher than the yield from the low atomic number liner.

Ruskov, E. (ORCID:0000000336724580)↗
DOE OSTI2023

Ultrasmall Pd Clusters in FER Zeolite Alleviate CO Poisoning for Effective Low-Temperature Carbon Monoxide Oxidation

Ultra small Pd 4 clusters form in the micropores of FER zeolite during low temperature treatment (100 °C) in the presence of humid CO gas. They effectively catalyze CO oxidation below 100°C, whereas Pd nanoparticles are not active as they are poisoned by CO. Using catalytic measurements, infrared (IR) spectroscopy, X-ray absorption spectroscopy (EXAFS), microscopy, and density functional theory calculations we provide the molecular level insight into this previously unreported phenomenon. Pd nanoparticles get covered with CO at low temperatures which effectively blocks O 2 activation until CO desorption occurs. Small Pd clusters in zeolites, in contrast, demonstrate fluxional behavior in the presence of CO, which significantly increases their affinity for binding O 2 . In conclusion, our study shows a pathway for achieving low temperature CO oxidation activity on the basis of well-defined Pd/zeolite system.

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

Gaussian-process generative model for the QCD equation of state

We develop a generative model for the nuclear matter equation of state at zero net baryon density using the Gaussian process regression method. We impose first-principles theoretical constraints from lattice quantum chromodynamics and hadron resonance gas at high- and low-temperature regions, respectively. By allowing the trained Gaussian process regression model to vary freely near the phase transition region, we generate random smooth crossover equations of state with different speeds of sound that do not rely on specific parametrizations. Here, we explore a collection of experimental observable dependencies on the generated equations of state, which paves the groundwork for future Bayesian inference studies to use experimental measurements from relativistic heavy-ion collisions to constrain the nuclear matter equation of state.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗