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At least 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Influence of Domain Size and Support Composition on the Reducibility of SiO 2 and TiO 2 Supported Tungsten Oxide Clusters

Supported tungsten oxides are widely used in a variety of catalytic reactions. Depending on the support, the cluster size, oxidation state, reducibility and speciation of the tungsten oxides can widely differ. When promoted with a platinum group metal, the resulting spillover of hydrogen may facilitate the reduction of supported tungsten oxide species, depending on the support. High resolution scanning transmission electron microscopy imaging showed nanometer scale WO x clusters were synthesized on SiO 2 whereas highly dispersed species were formed on TiO 2 . Results from H 2 -temperature-programmed reduction showed the presence of Pd lowered the initial reduction temperature of SiO 2 -supported WO x species but interestingly did not affect that of TiO 2 -supported WO x . X-ray photoelectron and absorption spectroscopies showed the W atoms in SiO 2 -supported WO x species reduce from a +6 oxidation state to primarily +5 after thermal treatment in 5% H 2 , while the fraction of W in the +5 oxidation state was relatively unaffected by reduction treatment of TiO 2 -supported WO x . The unusual behavior of TiO 2 -supported WO x was explained by quantum chemical calculations that reveal the lack of change in the oxidation state of W is attributed to charge delocalization on the surface atoms of the titania support, which does not occur on silica. Moreover, modeling results at <600 K in the presence of H 2 suggest the formation of Brønsted acid sites, and the absence of Lewis acid sites, on larger aggregates of WO x on silica and all cluster sizes on titania. These results provide experimental and theoretical insights into the nature of supported tungsten oxide clusters under conditions relevant to various catalytic reactions.

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

Robust Nodal Behavior in the Thermal Conductivity of Superconducting UTe 2

The superconducting state of the heavy-fermion metal UTe 2 has attracted considerable interest because of evidence of spin-triplet Cooper pairing and nontrivial topology. Progress on these questions requires identifying the presence or absence of nodes in the superconducting gap function and their dimension. In this article, we report a comprehensive study of the influence of disorder on the thermal transport in the superconducting state of UTe 2 . Through detailed measurements of the magnetic-field dependence of the thermal conductivity in the zero-temperature limit, we obtain clear evidence of the presence of point nodes in the superconducting gap for all samples with transition temperatures ranging from 1.6 to 2.1 K obtained by different synthesis methods, including a refined self-flux method. This robustness implies the presence of symmetry-imposed nodes throughout the range studied, further confirmed via disorder-dependent calculations of the thermal transport in a model with a single pair of nodes. In addition to capturing the temperature dependence of the thermal conductivity up to 𝑇 𝑐 , this model provides some information about the locations of the nodes, suggesting a 𝐵 1⁢𝑢 or 𝐵 2⁢𝑢 symmetry for the superconducting order parameter. Additionally, comparing the new, ultrahigh conductivity samples to older samples reveals a crossover between a low-field and a high-field regime at a single value of the magnetic field in all samples. In the high-field regime, the thermal conductivity at different disorder levels differs from each other by a simple offset, suggesting that some simple principle determines the physics of the mixed state, a fact which may illuminate trends observed in other clean nodal superconductors.

spin-triplet pairing↗
DOE OSTI2021

Sensitivity of Neutron-Rich Nuclear Isomer Behavior to Uncertainties in Direct Transitions

Nuclear isomers are populated in the rapid neutron capture process (r process) of nucleosynthesis. The r process may cover a wide range of temperatures, potentially starting from several tens of GK (several MeV) and then cooling as material is ejected from the event. As the r-process environment cools, isomers can freeze out of thermal equilibrium or be directly populated as astrophysically metastable isomers (astromers). Astromers can undergo reactions and decays at rates very different from the ground state, so they may need to be treated independently in nucleosythesis simulations. Two key behaviors of astromers—ground state ↔ isomer transition rates and thermalization temperatures—are determined by direct transition rates between pairs of nuclear states. We perform a sensitivity study to constrain the effects of unknown transitions on astromer behavior. Detailed balance ensures that ground → isomer and isomer → ground transitions are symmetric, so unknown transitions are equally impactful in both directions. We also introduce a categorization of astromers that describes their potential effects in hot environments. We provide a table of neutron-rich isomers that includes the astromer type, thermalization temperature, and key unmeasured transition rates.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Medium-temperature phase change material integration in domestic heat pump water heaters for improved thermal energy storage

In this review, we examine state-of-the-art developments in integrating phase change materials (PCMs) for thermal energy storage (TES) in domestic heat pump water heaters (HPWHs). The component design optimization and control optimization of HPWHs and TES are reviewed for insight into improving the thermal capacity and efficiency of a PCM-integrated HPWH. The state-of-the-art review is categorized by the stage of development of the PCM for deployment in HPWHs. To select appropriate PCMs for HPWHs, a six-factor down-selection process is used to determine the best material(s) for integration in HPWHs with appropriate heat exchanger design. Ultimately, food-grade PCMs appear to be the best candidate for integration of TES in domestic HPWHs because they are nontoxic, highly cyclable, and have heat transfer properties accommodable to water heating when integrated in a manner to overcome the thermal conductivity limitations of the material. A key parameter of water heating performance is thermal heating power of the PCM component, which is not often reported. Many studies report significant improvement in capacity and efficiency. Furthermore, many performance metrics are identified from the literature to quantify the system performance, but agreement across studies is not found. Unified energy factor and first hour rating performance tests are required for commercially available HPWHs, and these performance metrics could homogenize the literature. Ultimately, we find that select PCMs are ready for deployment with HPWHs for performance improvement, and component design and control optimizations are new avenues of research and development required for a commercially viable PCM-integrated HPWH system.

25 ENERGY STORAGE↗
DOE OSTI2020

Astromers: Nuclear Isomers in Astrophysics

In this work, we develop a method to compute thermally mediated transition rates between the ground state and long-lived isomers in nuclei. We also establish criteria delimiting a thermalization temperature above which a nucleus may be considered a single species and below which it must be treated as two separate species: a ground-state species and an astrophysical isomer ("astromer") species. Below the thermalization temperature, the destruction rates dominate the internal transition rates between the ground state and the isomer. If the destruction rates also differ greatly from one another, the nuclear levels fall out of or fail to reach thermal equilibrium. Without thermal equilibrium, there may not be a safe assumption about the distribution of occupation probability among the nuclear levels when computing nuclear reaction rates. In these conditions, the isomer has astrophysical consequences and should be treated as a separate astromer species which evolves separately from the ground state in a nucleosynthesis network. We apply our transition-rate methods and perform sensitivity studies on a few well-known astromers. We also study transitions in several other isomers of likely astrophysical interest.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Quasiclassical sampling and Wigner sampling of initial vibrational coordinates and momenta for polyatomic molecules in Monte Carlo molecular dynamics simulations

In a quasiclassical trajectory simulation, the vibrational modes are initialised with quantised vibrational energies, but vibrational phases are sampled by Monte Carlo. This requires an algorithm to assign coordinates and momenta to the various atoms. In this work, we present two methods for implementing this for nonrotating polyatomic molecules, namely, fixed-energy vibrational-state-selected initial conditions and thermal initial conditions. We also present a method for initiating classical trajectories with a ground-state Wigner distribution. These vibrational treatments are sufficient to initialise trajectories for unimolecular processes, and we also show how they can be applied to simulate bimolecular collision processes. The treatments of unimolecular and bimolecular collision processes are available in two Python codes called wigner_state_selected.py and bimolecular_collision.py, respectively, which will generate initial condition files that are recognisable by the SHARC and SHARC-MN computer programs for dynamics calculations. Both codes are available as standalone programs, as well as being included in SHARC-MN, and they will be included in future versions of SHARC. Here, the methods implemented in these codes are mostly also available in the ANT computer program, and those that are not available in ANT will be incorporated in future versions of ANT.

Wigner distribution↗
DOE OSTI2022

Anomalous Thermal Decomposition Behavior of Polycrystalline LiNi 0.8 Mn 0.1 Co 0.1 O 2 in PEO-Based Solid Polymer Electrolyte

we report that replacing liquid electrolytes (LEs) with polymer electrolytes has been considered a promising approach to developing next-generation lithium-ion batteries (LIBs) with high energy density and superior safety. Nevertheless, compared with the extensive research on the electrochemical stability of the cathode/polymer electrolyte interfaces, reports on their thermal behaviors are rare to date. Herein, this work systematically investigates the thermal stability of two typical layered oxide cathodes, LiCoO 2 (LCO) and LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811), with poly(ethylene oxide) (PEO) electrolyte and with carbonate LEs, respectively. It is found that the oxygen release from the cathodes plays a central role in thermal runaway. Replacing the LE with PEO electrolyte can considerably improve the thermal stability of LCO, but surprisingly, deteriorate that of NMC811. The reason is that the surface of single-crystalline LCO particles can be effectively passivated by the PEO electrolyte during heating, but PEO cannot sufficiently passivate all the primary particles of NMC811 owing to insufficient interface wettability of PEO electrolyte within the polycrystalline secondary NMC811 particles. The findings in this work collectively formulate valuable guidance for improving the safety of polymer-electrolyte-based as well as other types of all-solid-state lithium-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2025

A noncollinear density functional theory ansatz for the phononic and thermodynamic properties of α -Pu

Plutonium's phase diagram is host to complex structures and interactions that make the description of its ground state properties elusive. Using all-electron density functional theory calculations, we study the thermodynamic properties of α-Pu. To do this, we build on recent work in the literature by introducing a novel noncollinear magnetic ansatz for α-Pu's ground state. We show that the noncollinear ansatz improves the description of the experimental phonon density of states, heat capacity, and thermal expansion over previous results obtained with a collinear ansatz. Here, despite lacking a bond-equivalent picture of the bonding, these new results for α-Pu, along with recent results on δ-Pu, demonstrate the efficacy of noncollinear ansatzes for the description of plutonium.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Neutronics and Thermo-Fluids Simulation of Generic Pebble-Bed Fluoride-Salt-Cooled High-Temperature Reactor

The fluoride-salt-cooled high-temperature reactor (FHR) is one of the advanced reactors that has been attracting considerable interest from both the research community and the nuclear industry. To help facilitate the nuclear community's familiarity with the FHR, Kairos Power has developed a generic FHR (gFHR) benchmark. In the research performed here, this benchmark was used to assess innovative modeling methods that combine stochastic and deterministic computer codes to perform the design and analysis of the gFHR. Further, the Monte Carlo code Serpent 2 was used to generate few-group cross sections that were then used in the neutron diffusion and thermal-fluids code AGREE to perform full-core neutronics and thermal-fluids steady-state and transient core analysis. The Argonne National Laboratory code SAM was then used to model the gFHR system and to simulate the load-follow operation of the gFHR.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Design and performance evaluation of a dual-circuit thermal energy storage module for air conditioners

We present experimental results and a validated numerical model of a dual-circuit phase-change thermal energy storage module for air conditioners. The module incorporates a phase-change material encapsulated in compressed expanded natural graphite foam. We used n-tetradecane as the PCM with a transition temperature (~4.5 °C) suitable for air-conditioning applications. Heat exchange to and from the module is accomplished through two fluid loops operating as a heat source and sink embedded inside multiple slabs of the composite material. This dual-circuit design enables easier integration with air-conditioning equipment and provides enhanced flexibility in system operation as compared to the state-of-the-art thermal storage systems. When integrated with an air-conditioner, this design will enable peak-load shaving and enhances operational efficiency. The thermal storage device was designed for a nominal storage capacity of ~ 3.5 kWh. We evaluated the heat transfer and energy storage performance of this device using standalone heat transfer experiments to estimate key thermal resistances and identify design improvements before integration with an air conditioner. The numerical model of the heat exchanger uses a combination of discretized and lumped parameter approaches to maintain a balance between accuracy and computational expense. Our analyses show that the geometric features and integration of fluid tubes are key contributors to the thermal contact resistance between the fluid and the thermal storage material, and consequently, to the overall performance of the thermal storage module. Our standalone experiments also identified important operating scenarios in which this thermal storage module can be used for air-conditioning in buildings.

25 ENERGY STORAGE↗
DOE OSTI2025

Observation of the spiral spin liquid in a triangular-lattice material

The spiral spin liquid (SSL) is a highly degenerate state characterized by a continuous contour or surface in reciprocal space spanned by a spiral propagation vector. Although the SSL state has been predicted in a number of various theoretical models, very few materials are so far experimentally identified to host such a state. Via combined single-crystal wide-angle and small-angle neutron scattering, we report observation of the SSL in the quasi-two-dimensional delafossite-like AgCrSe 2 . We show that it is a very close realization of the ideal Heisenberg J 1 –J 2 –J 3 frustrated model on the triangular lattice. By supplementing our experimental results with microscopic spin-dynamics simulations, we demonstrate how such exotic magnetic states are driven by thermal fluctuations and exchange frustration.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Thermoelastic properties of zircon: Implications for geothermobarometry

Abstract A thermal-pressure equation of state has been determined for zircon (ZrSiO4) that characterizes its thermoelastic behavior at metamorphic conditions. New pressure-volume (P-V) data from a “Mud Tank” zircon have been collected from 1 bar to 8.47(1) GPa using X-ray diffraction, and elastic moduli were measured from room temperature up to 1172 K by resonance ultrasound spectroscopy. These data were fitted simultaneously with temperature-volume (T-V) data from the literature in EosFit7c using a new scaling technique. The parameters of a third-order Birch-Murnaghan EoS with a Mie-Grüneisen-Debye model for thermal pressure have compressional EoS parameters K0T = 224.5(1.2) GPa, K0T' = 4.90(31) with a fixed initial molar volume V0 = 39.26 cm3/mol and thermal parameters γ0 = 0.868(15), q = 2.37(80), and ΘD = 848(38) K. EoS parameters that describe the variation of unit-cell parameters with pressure and temperature were determined using an isothermal-type EoS. This new EoS confirms that zircons are stiffer than garnets and exhibit a much lower thermal expansion. This results in steep isomekes between zircon and garnets, which makes zircon trapped as inclusions in garnets at metamorphic conditions a good piezothermometer.

Geochemistry & Geophysics↗
DOE OSTI2020

GPHS Module Pre-Impact test Temperature Prediction with ANSYS [PowerPoint]

The purpose of the project was to: Develop a finite element thermal model of the General Purpose Heat Source (GPHS) Module loaded with four fueled clads; Perform steady state analysis to validate the thermal model via energy balance; Perform transient thermal analysis to predict clad temperatures at various times; and, Transient model results will be used to inform module soak time needed to reach a desired clad temperature prior to impact.

42 ENGINEERING↗
DOE OSTI2024

A hybrid-kinetic simulation tool for non-thermal warm x-ray z-pinch sources, with gas-puff and wire array exemplars

Increasing the fluence of z-pinch x-ray radiation sources above ∼ 10 keV has been a long-standing goal for scientists at Sandia National Laboratories’ Z Machine. Optimizing sources for non-thermal “cold Kα” emission in higher atomic-number materials appears to be a promising path to increase warm x-ray yield. However, this emission is generated by supra-thermal electrons, which are not treated in the magnetohydrodynamic (MHD) codes that are typically used in z-pinch source development. MHD codes do not allow for charge separation or space-charge-generated electric fields, and constrain particle kinematics to Maxwellian distributions. The kinetic codes which do accommodate discrete, non-thermal energy distributions are computationally prohibitive when modeling plasmas near solid density and when modeling/tracking higher ionization states. Thus, modeling non-thermal z-pinch sources requires a new simulation tool. In this report, we present a new hybrid modeling capability that uses the fast features of MHD-type particles to the greatest extent possible, then transitions to the slower but more complete kinetic particle treatment to correctly capture the particle energy spectra that generate non-thermal emission. This capability is founded on the fully-relativistic particle-in-cell code Chicago, which already includes fluid particle treatments. The governing equations and hybrid methodology presented here are applied in simulations of an argon gas-puff and a molybdenum wire-array to provide preliminary code validation. The argon simulation is compared to measured implosion times and yields from Jones et al., Phys. Plasmas 22, 020706 (2015). The simulated x-ray yield is within 25% of measurements and the implosion times agree within a few percent. The molybdenum wire array simulation captures the implosion timing reported in Hansen et al., Phys. Plasmas 21, 031202 (2014), but work is needed to verify the available EOS table. These exemplar simulations represents the type of non-thermal sources that will be developed using the hybrid code capability going forward.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Unraveling Thermodynamic and Kinetic Contributions to the Stability of Doped Nanocrystalline Alloys using Nanometallic Multilayers

Abstract Targeted doping of grain boundaries is widely pursued as a pathway for combating thermal instabilities in nanocrystalline metals. However, certain dopants predicted to produce grain‐boundary‐segregated nanocrystalline configurations instead form small nanoprecipitates at elevated temperatures that act to kinetically inhibit grain growth. Here, thermodynamic modeling is implemented to select the Mo–Au system for exploring the interplay between thermodynamic and kinetic contributions to nanostructure stability. Using nanoscale multilayers and in situ transmission electron microscopy thermal aging, evolving segregation states and the corresponding phase transitions are mapped with temperature. The microstructure is shown to evolve through a transformation at lower homologous temperatures (<600 °C) where solute atoms cluster and segregate to the grain boundaries, consistent with predictions from thermodynamic models. An increase in temperature to 800 °C is accompanied by coarsening of the grain structure via grain boundary migration but with multiple pinning events uncovered between migrating segments of the grain boundary and local solute clustering. Direct comparison between the thermodynamic predictions and experimental observations of microstructure evolution thus demonstrates a transition from thermodynamically preferred to kinetically inhibited nanocrystalline stability and provides a general framework for decoupling contributions to complex stability transitions while simultaneously targeting a dominant thermal stability regime.

25 ENERGY STORAGE↗
DOE OSTI2022

Long-Term Aging in Miscible Polymer Nanocomposites

Here we find that the initial, solvent-cast state of nanoparticles (NPs) in a polymer matrix temporally evolves during thermal annealing such that, at steady state, NPs maximize their distance from each other subject to mass balance constraints. The observed timescales for this unexpected structural reorganization, as probed by small-angle X-ray scattering, are temperature-dependent and can be prohibitively large, especially at temperatures around and below 1.2Tg. X-ray photon correlation spectroscopy measurements during reorganization reveal that the collective NP dynamics slow down with annealing at constant temperature; this is accompanied by changes in the low-frequency regime in macroscopic viscoelastic measurements in equilibrated materials. By ruling out other potential sources for these effects (i.e., electrostatic interactions, adsorbed layers), we attribute these results to a long-ranged repulsive force between the NPs caused by fluctuations in the polymer phase, i.e., the "anti-Casimir" effect proposed by Obhukhov and Semenov [Long-range interactions in polymer melts: The anti-Casimir effect. Phys Rev Lett 2005, 95 (3), 038305]. Thus, our results highlight the important role of long-term, slow NP reorganization on the structure and, subsequently, the properties of polymer nanocomposites (PNCs), even in the case of nominally miscible polymer nanoparticle hybrids.

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

Impacts of the Thermal Gradient on Inland Advecting Sea Breezes in the Southeastern United States

Sea breezes are frequently observed in the South Carolina/Georgia region of the Southeastern United States (SEUS) and can reach upwards of 150km inland. This region is unique among the places frequently affected by sea breeze due to it being a continental location with relatively flat topography. The thermal gradient between land and water environments is a factor in introducing the sea breeze, but its role in the inland extent of sea breeze propagation isn’t as well known. We investigate the role of the thermal gradient in previously catalogued sea breeze events observed at the Savannah River Site (SRS) by taking differences of temperature measurements at inland and coastal weather stations for the days that the events occurred. We saw that the temperature differences for those days were much higher than in the non-sea breeze days during the mornings and afternoon. Numerical models were also used to conduct a sensitivity study on a sea breeze case, using simple modifications of the temperature gradient. We found that while the modifications did not stop the generation of a sea breeze circulation, the extent of the inland propagation was dependent on the magnitude of the thermal gradient.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Dispersion of stored energy within a battery system at risk of failure

A method and system for dispersing stored energy in an energy storage system to delay or arrest propagation of thermal runaway and thermally-induced cascading failures. The system includes a plurality of battery sub-assemblies and DC-DC converters connected to a shared DC bus through which energy may be exchanged. The system may be interfaced to an AC power grid or DC power system through an additional power converter. The method of dispersing stored energy uses this system to charge and discharge sub-assemblies such that the system is less susceptible to propagation of thermal runaway. The method determines, based on awareness of current system state, battery types, and electrical and thermal structure, the sequence of charging and discharging actions to best inhibit thermal runaway while preserving the system's ability to perform subsequent energy redistribution.

Mueller, Jacob↗