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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 OSTI2025

National Modeling of Geothermal District Energy Systems with Ambient-Temperature Loops Using dGeo

Geothermal district energy systems (DES) with ambient-temperature loops, also known as thermal energy networks, are one option for decarbonizing space heating and cooling loads. Geothermal fifth-generation DES include an "ambient" temperature thermal loop that connects heat pumps at each building with thermal balancing sources such as geothermal borehole fields. Heating and cooling are provided via a water-source heat pump at each end-user. This project seeks to analyze the nationwide potential for ambient-temperature loop districts by creating a new module within the Distributed Geothermal Market Demand Model (dGeo). dGeo is an agent-based modeling tool for distributed geothermal resources; it can investigate potential on a nationwide or statewide scale using geospatial data for all 50 states and thermal demands for existing buildings. This process allows for high-level estimates of technical and economic potential for ambient-temperature loop districts across the United States. A lookup table was created using GHEDesigner to size borehole fields for different thermal loads and ground conditions experienced across the country. A cost and financing structure, along with incentives, were applied. Cost estimates include costs for the distribution network, borehole field installation and operation, and circulation pump operation, while savings are calculated based on energy bills for building owners (agents). This newly developed module can be used for assessing which areas of the country have the highest potential for agent benefits from ambient-temperature loop installation and assess the impact of future cost and price scenarios. Initial results for statewide analysis (for Vermont) and nationwide (for United States) are provided. Future work includes expanding the module to consider mixed residential and commercial districts as well as evaluating multiple cost scenarios.

ambient-temperature loop↗
DOE OSTI2025

Iron-sulfur clusters: the road to room temperature

Abstract Iron-sulfur proteins perform a wide variety of reactions central to the metabolisms of all living organisms. Foundational to their reaction chemistry are the rich electronic structures of their constituent Fe-S clusters, which differ in important ways from the active sites of mononuclear Fe enzymes. In this perspective, we summarize the essential electronic structure features that make Fe-S clusters unique, and point to the need for studies aimed at understanding the electronic basis for their reactivity under physiological conditions. Specifically, at ambient temperature, both the ground state and a large number of excited states are thermally populated, and thus a complete understanding of Fe-S cluster reactivity must take into account the properties, energies, and reactivity patterns of these excited states. We highlight prior research toward characterizing the low-energy excited states of Fe-S clusters that has established what is now a consensus model of these excited state manifolds and the bonding interactions that give rise to them. In particular, we discuss the low-energy alternate spin states and valence electron configurations that occur in Fe-S clusters of varying nuclearities, and finally suggest that there may be unrecognized functional roles for these states. Graphical abstract

Skeel, Brighton A. (ORCID:000000018458088X)↗
DOE OSTI2021

Aerosol Deposition Inside a Spent Fuel Transportation and Storage Canister (Interim Report)

This report documents the progress in preparing the ANSYS/Fluent ® and MELCOR models to perform characterization studies of aerosols dispersal and deposition within a select spent fuel cask system. Steady state thermal-hydraulic cask response is modeled with both codes, at present, while the MELCOR source code is being modified to allow imposed thermal-hydraulic conditions with aerosol physics calculations. This will allow the MELCOR model to assume the thermal-hydraulic calculation from the ANSYS/Fluent ® , while only computing the aerosol physics. Detailed results are presented on the thermal-hydraulic analysis of the MAGNASTOR ® cask for the current ANSYS/Fluent ® model, with convergent conditions observed over two fidelities. While the MELCOR computation computes the steady state conditions, they differ sufficiently from that computed with ANSYS/Fluent ® . The MELCOR analysis include a set of UO 2 sources to investigate system response for interim reporting. The airborne concentrations and evolving distributions are presented. Model development is anticipated to continue as additional components impacting flow conditions or aerosol deposition within the MAGNASTOR ® cask and Westinghouse fuel assemblies are identified.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Single-Photon-Induced Electron Spin Polarization of Two Exchange-Coupled Stable Radicals

Transient electron paramagnetic resonance spectroscopy has been used to probe photoinduced electron spin polarization of a stable exchange-coupled organic biradical in a Pt(II) complex comprising 4,4'-di-tert-butyl-2,2'-bipyridine (bpy) and 3,6-bis(ethynyl-para-phenyl-nitronyl nitroxide)-o-catecholate (CAT(o-C$\equiv$C-Ph-NN) 2 ). Photoexcitation results in four unpaired spins in excited states of this complex, with spins being localized on each of the two radicals, CAT •+ and bpy •– . The four spins are all exchange-coupled in these excited states, and an off-diagonal matrix element in the CAT •+ -NN exchange allows for exchange-enhanced intersystem crossing to the 3 T 1a state, which possesses (bpy •– )Pt(CAT •+ ) chromophoric triplet character. Further, fast mixing between this 3 T 1a state and other thermally accessible excited LL'CT state(s) followed by fast relaxation provides spin polarization of the exchange-coupled NN radicals in the 3 S 0 ground state of the complex. Our results demonstrate that well-defined quantum states of a ground-state biradical can be initialized with single-photon excitation and have the potential for further spin manipulation directed toward quantum information science applications.

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

Boundary scattering in topological Kondo insulator SmB 6

We have studied the effects of phonon-boundary scattering on the thermal transport of topological Kondo insulator SmB6. The studies have been performed using the 3ω method across a temperature range 3–300 K. Our results indicate that the thermal conductivity of micro-sized SmB 6 is of an order of magnitude smaller than that of a bulk single crystal. Using the Callaway model, we analyzed the low-temperature lattice thermal conductivity of the microcrystal and demonstrated that phonon scattering at the sample boundaries is a major contributor to the thermal resistance in this topological material. Furthermore, our study reveals that the temperature dependence of the lattice thermal conductivity exhibits a double-peak structure, suggesting strong phonon–phonon or phonon–defect interactions in this material, characteristic of resonant scattering. Furthermore, these findings will help in a better understanding of thermal transport in advanced materials and devices at the micro scale.

Physics - Condensed matter physics↗
DOE OSTI2021

Clogging, dynamics, and reentrant fluid for active matter on periodic substrates

Here, we examine the collective states of run-and-tumble active matter disks driven over a periodic obstacle array. When the drive is applied along a symmetry direction of the array, we find a clog-free uniform liquid state for low activity, while at higher activity, the density becomes increasingly heterogeneous and an active clogged state emerges in which the mobility is strongly reduced. For driving along nonsymmetry or incommensurate directions, there are two different clogging behaviors consisting of a drive-dependent clogged state in the low activity thermal limit and a drive-independent clogged state at high activity. These regimes are separated by a uniform flowing liquid at intermediate activity. There is a critical activity level above which the thermal clogged state does not occur, as well as an optimal activity level that maximizes the disk mobility. Thermal clogged states are dependent on the driving direction while active clogged states are not. In the low activity regime, diluting the obstacles produces a monotonic increase in the mobility; however, for large activities, the mobility is more robust against obstacle dilution. We also examine the velocity-force curves for driving along nonsymmetry directions and find that they are linear when the activity is low or intermediate but become nonlinear at high activity and show behavior similar to that found for the plastic depinning of solids. At higher drives, the active clustering is lost. For low activity, we also find a reentrant fluid phase, where the system transitions from a high mobility fluid at low drives to a clogged state at higher drives and then back into another fluid phase at very high drives. We map the regions in which the thermally clogged, partially clogged, active uniform fluid, clustered fluid, active clogged, and directionally locked states occur as a function of disk density, drift force, and activity.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Intrinsic and induced quantum quenches for enhancing qubit-based quantum noise spectroscopy

Quantum sensing protocols that exploit the dephasing of a probe qubit are powerful and ubiquitous methods for interrogating an unknown environment. They have a variety of applications, ranging from noise mitigation in quantum processors, to the study of correlated electron states. Here, we discuss a simple strategy for enhancing these methods, based on the fact that they often give rise to an inadvertent quench of the probed system: there is an effective sudden change in the environmental Hamiltonian at the start of the sensing protocol. These quenches are extremely sensitive to the initial environmental state, and lead to observable changes in the sensor qubit evolution. We show how these new features give access to environmental response properties. This enables methods for direct measurement of bath temperature, and for detecting non-thermal equilibrium states. We also discuss how to deliberately control and modulate this quench physics, which enables reconstruction of the bath spectral function. Extensions to non-Gaussian quantum baths are also discussed, as is the application of our ideas to a range of sensing platforms (e.g., nitrogen-vacancy (NV) centers in diamond, semiconductor quantum dots, and superconducting circuits).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Light-Induced Reorientation Transition in an Antiferromagnetic Semiconductor

Because of the lack of a net magnetic moment, antiferromagnets possess a unique robustness to external magnetic fields and are thus predicted to play an important role in future magnetic technologies. However, this robustness also makes them quite difficult to control, and the development of novel methods to manipulate these systems with external stimuli is a fundamental goal of antiferromagnetic spintronics. In this work, we report evidence for a metastable reorientation of the order parameter in an antiferromagnetic semiconductor triggered by an ultrafast quench of the equilibrium order via photoexcitation above the band gap. The metastable state forms less than 10 ps after the excitation pulse, and persists for longer than 150 ps before decaying to the ground state via thermal fluctuations. Importantly, this transition cannot be induced thermodynamically, and requires the system to be driven out of equilibrium. Broadly speaking, this phenomenology is ultimately the result of large magnetoelastic coupling in combination with a relatively low symmetry of the magnetic ground state. Since neither of these properties are particularly uncommon in magnetic materials, the observations presented here imply a generic path toward novel device technology enabled by ultrafast dynamics in antiferromagnets.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Holographic Kolmogorov-Sinai entropy and the quantum Lyapunov spectrum

In classical chaotic systems the entropy, averaged over initial phase space distributions, follows a universal behavior. While approaching thermal equilibrium it passes through a stage where it grows linearly, while the growth rate, the Kolmogorov-Sinai entropy (rate), is given by the sum over all positive Lyapunov exponents. A natural question is whether a similar relation is valid for quantum systems. We argue that the Maldacena-Shenker-Stanford bound on quantum Lyapunov exponents implies that the upper bound on the growth rate of the entropy, averaged over states in Hilbert space that evolve towards a thermal state with temperature T, should be given by πT times the thermal state’s von Neumann entropy. Strongly coupled, large N theories with black hole duals should saturate the bound. To test this we study a large number of isotropization processes of random, spatially homogeneous, far from equilibrium initial states in large N, $\mathcal{N}$ = 4 Super Yang Mills theory at strong coupling and compute the ensemble averaged growth rate of the dual black hole’s apparent horizon area. We find both an analogous behavior as in classical chaotic systems and numerical evidence that the conjectured bound on averaged entropy growth is saturated granted that the Lyapunov exponents are degenerate and given by λ i = ±2πT. This fits to the behavior of classical systems with plus/minus symmetric Lyapunov spectra, a symmetry which implies the validity of Liouville’s theorem.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

A multi-scale temperature-based strategy to map hydrologic exchange flows in highly dynamic systems

Mapping and quantifying hydrologic exchange flows (HEFs) is critical to environmental monitoring and remediation at contaminated sites; however, these objectives are challenging in highly dynamic systems, e.g., along dam-regulated rivers, where HEFs vary rapidly. Direct seepage measurements are labor-intensive and difficult to automate, whereas indirect (e.g., thermal) and remote sensing methods have potential to allow continuous monitoring with limited field effort. We present a preliminary assessment of a multi-scale temperature-based strategy for monitoring HEFs along the Hanford Reach of the Columbia River, in eastern WA, United States. Five thermal methods were assessed. First, a vertical temperature profile (VTP) was installed into the streambed. The VTP data were analyzed using a data assimilation algorithm designed for automated real-time estimation in dynamic systems. Second, a thermal infrared (TIR) camera was used in roving surveys to identify seeps. Third, a TIR camera was stationed at the VTP site to collect images at 1-h intervals. Together, the two TIR datasets provided a basis to assess the potential for drone-based TIR. Fourth, temperature was measured at the sediment/water interface to assess fiber-optic distributed temperature sensing. Fifth, imagery from the ECOSTRESS satellite mission was acquired to assess the potential of spaceborne thermal monitoring. Based on our preliminary assessment, VTP, TIR, and bed temperature measurements provide complementary spatial coverage, temporal sampling, and resolution; these methods have potential for long-term, automated monitoring of HEFs. The publicly available spaceborne imagery, however, proved inadequate because of insufficient spatial resolution and data gaps resulting from cloud cover and revisit frequency.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Methods for Quantitative Thermal Analysis of Lithium Solid-State and Beyond Battery Safety

The use of differential scanning calorimetry (DSC) to measure the thermal behavior of individual components and electrolyte/electrode combinations is common. However, here we focus on DSC tests on an anode, cathode, and electrolyte (ACE) component combination over a temperature range that includes many of the phase transitions and key reactions (i.e., to 500 °C) that contribute to thermal runaway. This method can help quantify the complex reaction network in a full cell, thereby informing potential safety issues. Here, we used DSC heat flow data from a solid-state Li 0.43 CoO 2 +C+PVDF | LLZO | Li metal ACE sample and its components to quantify key factors affecting results. We focused on three areas: (1) ACE sample preparation and assembly in DSC pans, (2) DSC measurement parameters, and (3) heat flow analysis. Key points include the choice of component ratios (e.g., commercially relevant N:P capacity ratio), the importance of conductive carbon and binder, type of pan used, DSC ramp rate, and integration method used when dealing with broad and overlapping exothermic peaks. This work deepens the scientific basis and best practices for obtaining heat flow data from ACE samples for early-stage evaluation of solid-state and beyond battery safety.

25 ENERGY STORAGE↗
DOE OSTI2026

Transition Metal Taggants in UO 2 from First Principles

The incorporation of transition metals into nuclear fuel has gained attention both to improve fuel properties and as a possible nuclear forensics tool. Recent experimental studies by Ulrich et al. and Adorno Lopes et al. have investigated Ni and Fe as candidate transition metal dopants for potential nuclear forensics purposes and found that there is minimal alteration to key UO 2 fuel properties. In the present work, we performed density functional theory (DFT) investigations into possible defect structures for Ni and Fe incorporation. The dynamic stability of these defect structures was validated by calculating the phonon density of states. We found that transition metal incorporation likely occurs via substitution at U sites in the fluorite crystal structure with a nearby O vacancy for charge-balancing, which agrees with experimentally proposed structures. Additionally, this defect structure does not cause long-range alterations to the crystal parameters—an important consideration for use as a nuclear fuel taggant. Future needed work involves computational investigation of additional defect concentrations using larger supercells, additional transition metal charge states, and thermal effects. Such investigations can be carried forward into sintering models for a more complete understanding of the suitability of Ni and Fe as fuel taggants.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Fast-forwarding quantum simulation with real-time quantum Krylov subspace algorithms

Quantum subspace diagonalization (QSD) algorithms have emerged as a competitive family of algorithms that avoid many of the optimization pitfalls associated with parameterized quantum circuit algorithms. While the vast majority of the QSD algorithms have focused on solving the eigenpair problem for ground, excited-state, and thermal observable estimation, there has been a lot less work in considering QSD algorithms for the problem of quantum dynamical simulation. In this work, we propose several quantum Krylov fast-forwarding (QKFF) algorithms capable of predicting long-time dynamics well beyond the coherence time of current quantum hardware. Our algorithms use real-time evolved Krylov basis states prepared on the quantum computer and a multi-reference subspace method to ensure convergence towards high-fidelity, long-time dynamics. In particular, we show that the proposed multi-reference methodology provides a systematic way of trading off circuit depth with classical post-processing complexity. Further, we also demonstrate the efficacy of our approach through numerical implementations for several quantum chemistry problems including the calculation of the auto-correlation and dipole moment correlation functions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Thermal hydraulic analysis of the AFIP-7 irradiation test in the Advanced test Reactor – Model correlation and performance evaluation

We report as a system level code, RELAP5 is widely used in the nuclear field for the reactor hydraulic analysis. In the component/experimental level, it is frequently employed as well. This paper demonstrates that the RELAP5 flow simulation of the AFIP-7 irradiation experiment which has a complicated 3D geometry/flow path deviates by ~28% from the flow evaluation through a computational fluid dynamics (CFD) simulation, which has been validated against a flow test performed at Oregon State University. Thermal safety compliance analysis of an experiment planned to be irradiated in the Advanced Test Reactor is usually performed using the finite element analysis code, Abaqus. This research reveals the disadvantages of the Abaqus simulation in the flow instability and departure from nucleate boiling evaluations via a conjugate heat transfer analysis of the AFIP-7 irradiation experiment. As a result, a detailed CFD simulation is suggested for irradiation experiments with complicated flow paths, rather than a simplified RELAP5 simulation or hand calculations. The validated simulation approach will be integrated with the Boehmite correlations to investigate the oxide growth prediction on the fuel cladding in Part II of this research.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Toward witnessing molecular exciton entanglement from spectroscopy

Entanglement is a defining feature of quantum mechanics that can be a resource in engineered and natural systems, but measuring entanglement in experiment remains elusive especially for large chemical systems. Most practical approaches require determining and measuring a suitable entanglement witness which provides some level of information about the entanglement structure of the probed state. A fundamental quantity of quantum metrology is the quantum Fisher information (QFI), which is a rigorous witness of multipartite entanglement that can be evaluated from linear response functions for certain states. Here, in this paper, we explore measuring the QFI of molecular exciton states of the first-excitation subspace from spectroscopy. In particular, we utilize the fact that the linear response of a pure state subject to a weak electric field over all possible driving frequencies encodes the variance of the collective dipole moment in the probed state, which is a valid measure for QFI. The systems that are investigated include the molecular dimer, N-site linear aggregate with nearest-neighbor coupling, and N-site circular aggregate, all modeled as a collection of interacting qubits. Our theoretical analysis shows that the variance of the collective dipole moment in the brightest dipole-allowed eigenstate is the maximum QFI. The optical response of a thermally equilibrated state in the first-excitation subspace is also a valid QFI. Theoretical predictions of the measured QFI for realistic linear dye aggregates as a function of temperature and energetic disorder due to static variations of the host matrix show that two- to three-partite entanglement is realizable. This paper lays some groundwork and inspires measurement of multipartite entanglement of molecular excitons with ultrafast pump-probe experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

A collision operator for describing dissipation in noncanonical phase space

The phase space of a noncanonical Hamiltonian system is partially inaccessible due to dynamical constraints (Casimir invariants) arising from the kernel of the Poisson tensor. When an ensemble of noncanonical Hamiltonian systems is allowed to interact, dissipative processes eventually break the phase space constraints, resulting in a thermodynamic equilibrium described by a Maxwell–Boltzmann distribution. However, the time scale required to reach Maxwell–Boltzmann statistics is often much longer than the time scale over which a given system achieves a state of thermal equilibrium. Examples include diffusion in rigid mechanical systems, as well as collisionless relaxation in magnetized plasmas and stellar systems, where the interval between binary Coulomb or gravitational collisions can be longer than the time scale over which stable structures are self-organized. Here, we focus on self-organizing phenomena over spacetime scales such that particle interactions respect the noncanonical Hamiltonian structure, but yet act to create a state of thermodynamic equilibrium. We derive a collision operator for general noncanonical Hamiltonian systems, applicable to fast, localized interactions. This collision operator depends on the interaction exchanged by colliding particles and on the Poisson tensor encoding the noncanonical phase space structure, is consistent with entropy growth and conservation of particle number and energy, preserves the interior Casimir invariants, reduces to the Landau collision operator in the limit of grazing binary Coulomb collisions in canonical phase space, and exhibits a metriplectic structure. We further show how thermodynamic equilibria depart from Maxwell–Boltzmann statistics due to the noncanonical phase space structure, and how self-organization and collisionless relaxation in magnetized plasmas and stellar systems can be described through the derived collision operator.

Boltzmann equation↗
DOE OSTI2021

Durability of plasma sprayed Thermal Barrier Coatings with controlled properties part Ⅱ: Effects of geometrical curvature

The present investigation elucidates the effects of substrate curvature on the durability of Air Plasma Sprayed (APS) Thermal Barrier Coatings (TBCs). Traditionally, planar disk specimens are utilized in Furnace Cycle Testing (FCT). In most cases, delamination is initiated at the disk's free edge and then propagates along the TBC-bond coat interface. However, in turbine components (e.g., blades/vanes), they lack significant free edges and the coatings are deposited on non-flat surfaces of varying radii of curvature. These geometrical discrepancies imply significant differences in the stress states as compared to planar disk specimens. Therefore, the part geometry inevitably affects the TBC failure mechanisms in the turbine system, and consequently influences TBC durability. Nevertheless, these effects have not been fully explored in the past, despite the anecdotal knowledge which suggests the leading edge of turbine blades to be one of the most common failure/spallation locations. Here in this study, representative TBC systems were deposited onto superalloy disks with flat substrate and rods with curved substrate. The experimental results from FCT suggest TBC durability on rods is significantly lower than when sprayed on disks. Furthermore, the durability of TBCs on rods appears to increase with higher porosity, which is contradictory to reported trends for TBCs on disks. In addition, the effects of various bond coats are not consistent with those observed in disks. To clarify the underlying effects of curved geometries, detailed stress analyses were performed. They revealed a state of thermal stresses which is unique to curved geometries. It was found that TBC on rods experience tensile radial stresses as well as tensile hoop stresses during the cooling. These stresses result in a complex interplay in failure processes in rods, which explains the different observed trends in the durability from those obtained with disks.

36 MATERIALS SCIENCE↗