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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Projecting the Thermal Response in a HTGR-Type System during Conduction Cooldown Using Graph-Laplacian Based Machine Learning

Accurate prediction of an off-normal event in a nuclear reactor is dependent upon the availability of sensory data, reactor core physical condition, and understanding of the underlying phenomenon. This work presents a method to project the data from some discrete sensory locations to the overall reactor domain during conduction cooldown scenarios similar to High Temperature Gas-cooled Reactors (HTGRs). The existing models for conductive cooldown in a heterogeneous multi-body system, such as an assembly of prismatic blocks or pebble beds relies on knowledge of the thermal contact conductance, requiring significant knowledge of local thermal contacts and heat transport possibilities across those contacts. With a priori knowledge of bulk geometry features and some discrete sensors, a machine learning approach was devised. The presented work uses an experimental facility to mimic conduction cooldown with an assembly of 68 cylindrical rods initially heated to 1200 K. High-fidelity temperature data were collected using an infrared (IR) camera to provide training data to the model and validate the predicted temperature data. The machine learning approach used here first converts the macroscopic bulk geometry information into Graph-Laplacian, and then uses the eigenvectors of the Graph-Laplacian to develop Kernel functions. Support vector regression (SVR) was implemented on the obtained Kernels and used to predict the thermal response in a packed rod assembly during a conduction cooldown experiment. The usage of SVR modeling differs from most models today because of its representation of thermal coupling between rods in the core. When trained with thermographic data, the average normalized error is less than 2% over 400 s, during which temperatures of the assembly have dropped by more than 500 K. The rod temperature prediction performance was significantly better for rods in the interior of the assembly compared to those near the exterior, likely due to the model simplification of the surroundings.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2021

The Cosmic Ultraviolet Baryon Survey (CUBS) – III. Physical properties and elemental abundances of Lyman-limit systems at z < 1

ABSTRACT We present a systematic investigation of physical conditions and elemental abundances in four optically thick Lyman-limit systems (LLSs) at z = 0.36–0.6 discovered within the Cosmic Ultraviolet Baryon Survey (CUBS). Because intervening LLSs at z < 1 suppress far-UV (ultraviolet) light from background QSOs, an unbiased search of these absorbers requires a near-UV-selected QSO sample, as achieved by CUBS. CUBS LLSs exhibit multicomponent kinematic structure and a complex mix of multiphase gas, with associated metal transitions from multiple ionization states such as C ii, C iii, N iii, Mg ii, Si ii, Si iii, O ii, O iii, O vi, and Fe ii absorption that span several hundred km s−1 in line-of-sight velocity. Specifically, higher column density components (log N(H i)/cm−2≳ 16) in all four absorbers comprise dynamically cool gas with $\langle T \rangle =(2\pm 1) \times 10^4\,$K and modest non-thermal broadening of $\langle b_\mathrm{nt} \rangle =5\pm 3\,$km s−1. The high quality of the QSO absorption spectra allows us to infer the physical conditions of the gas, using a detailed ionization modelling that takes into account the resolved component structures of H i and metal transitions. The range of inferred gas densities indicates that these absorbers consist of spatially compact clouds with a median line-of-sight thickness of $160^{+140}_{-50}$ pc. While obtaining robust metallicity constraints for the low density, highly ionized phase remains challenging due to the uncertain $N\mathrm{(H\, {\small I})}$, we demonstrate that the cool-phase gas in LLSs has a median metallicity of $\mathrm{[\alpha /H]_{1/2}}=-0.7^{+0.1}_{-0.2}$, with a 16–84 percentile range of [α/H] = (−1.3, −0.1). Furthermore, the wide range of inferred elemental abundance ratios ([C/α], [N/α], and [Fe/α]) indicate a diversity of chemical enrichment histories. Combining the absorption data with deep galaxy survey data characterizing the galaxy environment of these absorbers, we discuss the physical connection between star-forming regions in galaxies and diffuse gas associated with optically thick absorption systems in the z < 1 circumgalactic medium.

Zahedy, Fakhri S. (ORCID:0000000178692551)↗
DOE OSTI2021

Uranium carbide properties for advanced fuel modeling – A review

Uranium carbides are receiving renewed interest as a preferred nuclear fuel composition for advanced reactors due to their numerous favorable properties. Like many other refractory and transition metal carbides these compounds exist in both hypo- and hyper-stoichiometric compositions which results in significant variations in physical, thermal, and mechanical properties. This manuscript surveys both historic and recent literature to compile important properties data mainly as a function of temperature and carbon content to support fuel performance modeling. Expressions and fits for such properties are also suggested when allowed by complete data sets. Finally, the manuscript also attempts to highlight gaps and discrepancies in the reported data to assist the nuclear fuels community identify key areas that may require further attention in terms of future research and development.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

High-Nickel Cathode Materials for High-Energy, Long-Life, Low-Cost Lithium-Ion Batteries (Final Report)

The overall goal of this project is to produce Li-ion cells, which deliver at least 600 Wh kg -1 at the cathode level with usable lifetimes of at least 1,000 cycles or 15 years of storage (calendar life). A secondary goal of this project is to minimize the use of cobalt in the cathode, with the ultimate goal of eliminating cobalt entirely. To develop such a cathode, the University of Texas at Austin (UT Austin) team extensively investigated the structural, physical, and chemical properties of layered oxide materials. A panel of dopant elements were surveyed with an emphasis on identifying those, which impart electrochemical and thermal stability. Of those tested, Al and Mg showed the greatest performance improvements while still being easily incorporated into the cathode through simple alterations of the precursor coprecipitation method. Other dopants, such as Ta, Nb, B, and F significantly improved cathode performance, yet their mode of incorporation required additional processing which negated their use under scaled-up conditions. From this work, a first-generation cathode LiNi 0.85 Mn 0.075 Co 0.05 Al 0.02 Mg 0.005 O 2 (NMCAM-85) was produced and an initial set of 2 Ah cells was fabricated by Tesla Inc. These cells delivered 650 Wh kg -1 and a cycle life of just over 700 cycles. Further improvements were garnered through careful study of electrolyte additives. A tailored, ethylene carbonate (EC)-free electrolyte was developed, which improved capacity retention from 60% to 82% after 500 cycles in model LiNi 0.9 Mn 0.05 Al 0.05 O 2 (NMA-90) full cells. This study identified the additives fluoroethylene carbonate (FEC) and lithium difluorophosphate (LiPO 2 F 2 ) as beneficial additives, which were included in the electrolyte for the end-of-project cells. The UT Austin team developed a high-Ni layered oxide cathode LiNi 0.85 Mn 0.1 Al 0.05 Mg 0.005 O 2 (NMAM-85) capable of meeting the project goals. This cathode was synthesized in kilogram quantities and delivered to Tesla for fabrication into 2 Ah pouch cells for DOE testing. These large-format cells achieved 630 Wh kg -1 at the cathode level under the designated testing parameters, meeting the project goal with a completely cobalt-free cathode. The large-format cells are currently undergoing cycle life and calendar life evaluation at Idaho National Lab.

25 ENERGY STORAGE↗
DOE OSTI2021

Watching a hydroperoxyalkyl radical (•QOOH) dissociate

A prototypical hydroperoxyalkyl radical (•QOOH) intermediate, transiently formed in the oxidation of volatile organic compounds, was directly observed through its infrared fingerprint and energy-dependent unimolecular decay to hydroxyl radical and cyclic ether products. Direct time-domain measurements of •QOOH unimolecular dissociation rates over a wide range of energies were found to be in accord with those predicted theoretically using state-of-the-art electronic structure characterizations of the transition state barrier region. Unimolecular decay was enhanced by substantial heavy-atom tunneling involving O-O elongation and C-C-O angle contraction along the reaction pathway. Master equation modeling yielded a fully a priori prediction of the pressure-dependent thermal unimolecular dissociation rates for the •QOOH intermediate—again increased by heavy-atom tunneling—which are required for global models of atmospheric and combustion chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

IER 501: Pulsed Neutron Die-Away Experiments at LLNL [Slides]

This presentation notes the purpose of Pulsed Neutron Die Away (PNDA) for Thermal Neutron Scattering Law (TSL) validation. PNDA for TSL validation does not require fissile material. It consists of simple target shapes and compositions and is only sensitive to absorption and scattering of target medium. Well conducted experiments have uncertainties of 0.1% - 0.5%. This presentation also covers Pulsed Neutron Die Away Experiments, while noting previous experiments such as the FY22 PNDA Experiments. The presentation concludes with FY23 benchmarking efforts and a timeline to FY24.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Assessment of Electrode Contamination Mitigation at 0.5 MA Scale

The Z Machine at Sandia National Laboratories uses current pulses with peaks up to 27 MA to drive target implosions and generate high energy density conditions of interest for stockpile stewardship programs pertinent to the NNSA program portfolio . Physical processes in the region near the Z Machine target create electrode plasmas which seed parasitic current loss that reduce the performance and output of a Z experiment. Electrode surface contaminants (hydrogen, water, hydrocarbons) are thought to be the primary constituent of electrode plasmas which contribute to loss mechanisms. The Sandia team explore d in situ heating and plasma discharge techniques by integrating requisite infrastructure into Sandia's Mykonos LTD accelerator, addressing potential impacts to accelerator operation, and reporting on the impact of these techniques on electrode plasma formation and shot performance. The in situ discharge cleaning utilizes the electrodes of the accelerator to excite an argon-oxygen plasma to sputter and chemically react contaminants from electrode surfaces. Insulating breaks are required to isolate the plasma in electrode regions where loss processes are most likely to occur. The shots on Mykonos validate that these breaks do not perturb experiment performance, reducing the uncertainty on the largest unknown about the in situ cleaning system. Preliminary observations with electrical and optical diagnostics suggest that electrode plasma formation is delayed, and overall inventory has been substantively reduced. In situ heating embeds cartridge heaters into accelerator electrodes and employs a thermal bakeout to rapidly desorb contaminants from electrode surfaces. For the first time, additively manufactured (AM) electrode assemblies were used on a low impedance accelerator to integrate cooling channels and manage thermal gradients. Challenges with poor supplier fabrication to specifications, load alignment, thermal expansion and hardware movement and warpage appears to have introduced large variability in observed loss, though, preventing strong assertions of loss reduction via in situ heating. At this time, an in situ discharge cleaning process offers the lowest risk path to reduce electrode contaminant inventories on Z, though we recommend continuing to develop both approaches. Additional engineering and testing are required to improve the implementation of both systems. .

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

MOOSE Reactor Module Meshing Enhancements to Support Reactor Physics Analysis

The U.S. Department of Energy Office of Nuclear Energy Advanced Modeling and Simulation (NEAMS) program develops an integrated suite of advanced reactor physics tools built upon the Multiphysics Object-Oriented Simulation Environment (MOOSE) framework. Each code generally requires an input finite element mesh on which the physics solution is calculated, reported, and transferred to other physics codes. The meshing process is often burdensome for the complex geometries present in reactors due to lack of easy-to-use, open-source meshing tools. To address the bottleneck associated with meshing complex geometries found in nuclear reactors, NEAMS initiated the development of the MOOSE Reactor Module starting in FY21. The Reactor Module builds off the existing MOOSE Mesh System to include targeted meshing capabilities such as the ability to generate hexagonal pin cells, assemblies with ducts, rotating control drums, cores, peripheral zones around a core, as well as the automatic labeling (“reporting IDs”) of pin, assembly, and planar zones to simplify post-processing of results. As a Physics Module in MOOSE, the Reactor Module is open-source, available with any MOOSE installation, directly compatible with MOOSE-based tools, and can be invoked from MOOSEbased applications to generate meshes. Functionality from the Reactor Module has been applied to several advanced reactor concepts to demonstrate user workflow improvements and accuracy. The primary objective of the Reactor Module is to improve useability of MOOSEbased tools by streamlining mesh generation and output inspection processes. During FY22, the functionality of the Reactor Module (and accompanying Mesh System) has been expanded based on user needs. First, the Reactor Geometry Mesh Builder capability developed primarily in FY21 has been refactored and merged to the public MOOSE repository. This capability wraps underlying Reactor Module mesh generators into a “Pin – Assembly – Core” workflow appropriate for conventional Cartesian and hexagonal geometries, and notably assigns material IDs during mesh generation stage and generates only the minimal number of blocks needed in order to reduce computational burden. Biasing and boundary layer options have been added to the base mesh generators as required by thermal hydraulics solvers. The reporting ID functionality has been expanded to differentiate ring-wise and azimuthal sectors within a pin for use with depletion algorithms, and VectorPostProcessor and Reporter objects are now available to integrate solution variables across zones based on ID combinations. Functionality to trim hexagonal meshes along the center or periphery has been developed so users may leverage symmetry and reflective boundary conditions to reduce the mesh size. A flexible and powerful tool to fill the space between two sidesets has been introduced to the framework and can be used for transition layers such as stitching two assemblies together with different numbers of pins, or for complex geometries which do not follow conventional Cartesian/hexagonal patterns. Finally, additional verification problems were performed with NEAMS physics tools in complement with existing NEAMS work.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Experimental realization of an extended Fermi-Hubbard model using a 2D lattice of dopant-based quantum dots

The Hubbard model is an essential tool for understanding many-body physics in condensed matter systems. Artificial lattices of dopants in silicon are a promising method for the analog quantum simulation of extended Fermi-Hubbard Hamiltonians in the strong interaction regime. However, complex atom-based device fabrication requirements have meant emulating a tunable two-dimensional Fermi-Hubbard Hamiltonian in silicon has not been achieved. Here, we fabricate 3 × 3 arrays of single/few-dopant quantum dots with finite disorder and demonstrate tuning of the electron ensemble using gates and probe the many-body states using quantum transport measurements. By controlling the lattice constants, we tune the hopping amplitude and long-range interactions and observe the finite-size analogue of a transition from metallic to Mott insulating behavior. We simulate thermally activated hopping and Hubbard band formation using increased temperatures. As atomically precise fabrication continues to improve, these results enable a new class of engineered artificial lattices to simulate interactive fermionic models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Entropic control of the free-energy landscape of an archetypal biomolecular machine

Biomolecular machines are complex macromolecular assemblies that utilize thermal and chemical energy to perform essential, multistep, cellular processes. Despite possessing different architectures and functions, an essential feature of the mechanisms of action of all such machines is that they require dynamic rearrangements of structural components. Surprisingly, biomolecular machines generally possess only a limited set of such motions, suggesting that these dynamics must be repurposed to drive different mechanistic steps. Although ligands that interact with these machines are known to drive such repurposing, the physical and structural mechanisms through which ligands achieve this remain unknown. Using temperature-dependent, single-molecule measurements analyzed with a time-resolution-enhancing algorithm, here, we dissect the free-energy landscape of an archetypal biomolecular machine, the bacterial ribosome, to reveal how its dynamics are repurposed to drive distinct steps during ribosome-catalyzed protein synthesis. Specifically, we show that the free-energy landscape of the ribosome encompasses a network of allosterically coupled structural elements that coordinates the motions of these elements. Moreover, we reveal that ribosomal ligands which participate in disparate steps of the protein synthesis pathway repurpose this network by differentially modulating the structural flexibility of the ribosomal complex (i.e., the entropic component of the free-energy landscape). Here, we propose that such ligand-dependent entropic control of free-energy landscapes has evolved as a general strategy through which ligands may regulate the functions of all biomolecular machines. Such entropic control is therefore an important driver in the evolution of naturally occurring biomolecular machines and a critical consideration for the design of synthetic molecular machines.

Science & Technology - Other Topics↗
DOE OSTI2021

Tools for pressure core sub-coring and pore-scale micro-CT (computed tomography) scans

Abstract. The pore habits of gas hydrate in natural sediment matrices provide essential clues for understanding physical (mechanical, thermal, hydraulic, and electrical) properties of hydrate-bearing sediments, yet there are no tools that can directly visualize the pore habits of natural gas hydrate other than indirect interpretation based on core-scale or field-scale observations. A significant challenge is to obtain a mini-core from pressure cores retrieved from natural reservoirs for high-resolution micro-CT (computed tomography) scans while maintaining pressure and temperature conditions required for stability of gas hydrate during all operational steps including manipulation, cutting, transferring, sub-coring and CT scanning. We present a new set of tools for pore-scale micro-CT imaging of natural hydrate-bearing sediments while maintaining pressure and temperature control. The tests with laboratory-prepared cores and pressure cores successfully demonstrate the capability of this set of tools to subsample a mini-core from pressure cores, transfer the mini-core to an X-ray transparent core holder, and conduct micro-CT scans. Successfully obtained CT images prove the functionality of this set of tools.

Seol, Yongkoo↗
DOE OSTI2026

Design-informed neutronics assessment of long-lived fission product transmutation in a tokamak fusion reactor blanket

This study presents a neutronics-based assessment of the feasibility and viability of transmuting six major long-lived fission products (LLFPs) from light-water reactors, namely 99 Tc, 129 I, 79 Se, 93 Zr, 126 Sn, and 135 Cs, within the blanket region of a tokamak fusion reactor, using the MIT ARC design as a concrete fusion configuration. Monte Carlo neutronics simulations were performed to evaluate LLFP transmutation and to compare the results with a reference boiling water reactor (BWR). The results indicate that transmutation of all six LLFPs is neutronics-feasible in fusion reactors, with transmutation half-lives significantly shorter than their natural decay half-lives. For elemental targets, transmutation of 135 Cs, 126 Sn, and 93 Zr was found potentially viable, as the net mass transmuted exceeded that achievable in the reference BWR under identical target volume and irradiation time. When isotopically separated targets were considered, transmutation of 126 Sn and 93 Zr appeared potentially viable. A parametric study demonstrated that plasma geometry modifications can enhance local neutron flux, increasing the transmuted 93 Zr mass by approximately 33% and reducing the transmutation half-life from approximately 240 years to 180 years. Repositioning the target and adjusting material layer thickness reduced the transmutation half-life of 93 Zr to 67 years and increased the net mass transmuted by a factor of 50. Furthermore, these results demonstrate that fusion reactors can enable LLFP transmutation beyond the practical limits of thermal fission reactors and highlight the critical role of reactor and blanket design optimization. Engineering and fuel-cycle considerations required for deployment are beyond the scope of this neutronics-focused study.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Evidence of Free-Bound Transitions in Warm Dense Matter and Their Impact on Equation-of-State Measurements

Warm dense matter (WDM) is now routinely created and probed in laboratories around the world, providing unprecedented insights into conditions achieved in stellar atmospheres, planetary interiors, and inertial confinement fusion experiments. However, the interpretation of these experiments is often filtered through models with systematic errors that are difficult to quantify. Due to the simultaneous presence of quantum degeneracy and thermal excitation, transitions in which free electrons are de-excited into thermally unoccupied bound states transferring momentum and energy to a scattered x-ray photon become viable. Here we show that such free-bound transitions are a particular feature of WDM and vanish in the limits of cold and hot temperatures. The inclusion of these transitions into the analysis of recent X-ray Thomson Scattering experiments on WDM at the National Ignition Facility and the Linac Coherent Light Source is required to obtain a physically consistent temperature from the Chihara decomposition. This interpretation is corroborated by agreement with a recently developed model-free thermometry technique and presents an important step for precisely characterizing and understanding the complex WDM state of matter.

Boehme, M [HZDR Dresden]↗
DOE OSTI2021

Thermo-physical Properties of U-10Mo Monolithic Fuel

Monolithic fuel is a candidate fuel form that is being considered for the conversion of high-performance research reactors. This plate-type fuel consists of a high-density, U-Mo fuel in a monolithic form that is sandwiched between zirconium diffusion barriers and encapsulated in an aluminum cladding. To date, many plates were irradiated with a satisfactory irradiation performance, demonstrating that the conceptual design works. The program is now moving to the qualification phase, a predecessor to the timely conversion of the target reactors. To qualify this fuel system, the program must show that the fuel plates have predictable behavior, meet the safety standards, and perform well in reactors. The requirement of a satisfactory irradiation performance under normal operating conditions is primarily demonstrated by a successful testing. To demonstrate that the fuel system has a predictable behavior, the several key material properties should be quantified accurately since these properties are needed to estimate the thermal and mechanical behavior of the fuel system. Although, there is a large set of thermophysical property data available for unirradiated material, the property data for irradiated fuel is scarce. Since irradiation causes drastic effects in material, a significant change in material properties occurs. Consequently, using representative degradation models becomes essential for accurate performance assessments. This work examines thermal conductivity of U-10Mo, by evaluating recent experimental data from the literature and available theoretical models. The study has discovered inconsistencies in the literature data, revealing that previously developed theoretical models fail to predict the thermal conductivity of irradiated fuel.

42 ENGINEERING↗
DOE OSTI2022

Pressure-Dependent Thermal Expansion Coefficient by a Diamond Anvil Cell

A thermal expansion coefficient (αp) is an essential thermophysical quantity for high-pressure research. The thermal expansion coefficient is the volume change over the temperature in an isobaric heating process. Although isobaric heating processes for diamond anvil cell (DAC) have been conducted by keeping the pressure constant during heating, pressure determination at high-temperature high pressure is debatable for decades long. In this paper, a revertible heating/cooling approach is presented, while its pressure determination at high-temperature high pressure is not required. We report a pressure-dependent thermal expansion coefficient of MgO at 9.5 GPa by reversible heating/cooling was determined by a DAC and its result matches the one collected by a large volume press, whose isobaric heating was conducted by manually adjusting its load/pressure.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Flexibility of oxygen sublattice and hydrogen bond length predict proton mobility in ternary metal oxides

Discovery of fast proton conductors is important for advancing clean energy technologies. This requires a better understanding of proton migration mechanisms. While structural and chemical traits of ternary metal oxides have been related to proton migration barriers, lattice dynamical effects have not been resolved quantitatively. Here, in this work, we introduce a phonon-based dynamic descriptor, termed ‘‘thermal O…O fluctuation,’’ quantifying the flexibility of donor-acceptor oxide-ion pairs. This enables direct comparison of O-sublattice flexibility across diverse metal oxides. Using regression models, we ranked physical descriptors as predictors of proton mobility, finding that H-bond length and thermal O…O fluctuation were the strongest descriptors. Further analysis revealed a critical O…O spacing of 2.4 A˚ at the transition state, which is easier to reach by more flexible donor-acceptor pairs, enabling facile proton transfer. Our results demonstrate oxygen sublattice flexibility as a dynamic descriptor and provide guiding principles for enhancing proton mobility in ternary metal oxides.

diffusivity↗
DOE OSTI2022

Efficiency Improvement Progress in Green, Yellow and Red III Nitride LEDs

Large improvements in the efficiencies of visible light emitting diodes (LEDs) have been realized over the last decade. Extending the range of wavelengths over which efficient emission can be realized continues to be a goal of active research. Efficiency droop refers to a non-thermal decrease in internal quantum efficiency with increasing current density that affects III-nitride LEDs in general, but more severely those with longer emission wavelengths. The so-called green gap is mainly related to the wavelength dependence of efficiency droop. The peak EQE in commercial green LEDs exceeds 60% but corresponds to a current density that is an order of magnitude lower than required for applications. In this presentation, we will review some of the underlying physics that contribute to the wavelength dependence of droop. We will discuss some challenges in the development of long wavelength III-nitride LEDs and possible strategies to mitigate efficiency droop based on the understanding that nonradiative Auger recombination is the root cause. One general strategy is to engineer the multi-quantum well active region to minimize the average carrier density. Another approach is to design wells with a more favorable balance between the radiative and Auger coefficients. Finally, we will present the current status of the performance of green, yellow and red III-Nitride LEDs.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗