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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Accelerating science: The usage of commercial clouds in ATLAS Distributed Computing

The ATLAS experiment at CERN is one of the largest scientific machines built to date and will have ever growing computing needs as the Large Hadron Collider collects an increasingly larger volume of data over the next 20 years. ATLAS is conducting R&D projects on Amazon Web Services and Google Cloud as complementary resources for distributed computing, focusing on some of the key features of commercial clouds: lightweight operation, elasticity and availability of multiple chip architectures. The proof of concept phases have concluded with the cloud-native, vendoragnostic integration with the experiment’s data and workload management frameworks. Google Cloud has been used to evaluate elastic batch computing, ramping up ephemeral clusters of up to O(100k) cores to process tasks requiring quick turnaround. Amazon Web Services has been exploited for the successful physics validation of the Athena simulation software on ARM processors. We have also set up an interactive facility for physics analysis allowing endusers to spin up private, on-demand clusters for parallel computing with up to 4 000 cores, or run GPU enabled notebooks and jobs for machine learning applications. The success of the proof of concept phases has led to the extension of the Google Cloud project, where ATLAS will study the total cost of ownership of a production cloud site during 15 months with 10k cores on average, fully integrated with distributed grid computing resources and continue the R&D projects.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Dark Matter Search Results from 4.2 Tonne−Years of Exposure of the LUX-ZEPLIN (LZ) Experiment

We report results of a search for nuclear recoils induced by weakly interacting massive particle (WIMP) dark matter using the LUX-ZEPLIN (LZ) two-phase xenon time projection chamber. This analysis uses a total exposure of 4.2 ±0.1 tonne-years from 280 live days of LZ operation, of which 3.3 ± 0.1 tonne-years and 220 live days are new. A technique to actively tag background electronic recoils from 214 Pb 𝛽 decays is featured for the first time. Enhanced electron-ion recombination is observed in two-neutrino double electron capture decays of 124 Xe, representing a noteworthy new background. After removal of artificial signal-like events injected into the dataset to mitigate analyzer bias, we find no evidence for an excess over expected backgrounds. World-leading constraints are placed on spin-independent (SI) and spin-dependent WIMP-nucleon cross sections for masses ≥9 GeV/𝑐 2 . The strongest SI exclusion set is 2.2×10 −48 cm 2 at the 90% confidence level and the best SI median sensitivity achieved is 5.1 ×10 −48 cm 2 , both for a mass of 40 GeV/𝑐 2 .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Higher Chern numbers in multilayer Lieb lattices ( N ≥ 2 ): Topological transitions and quadratic band crossing lines

In this work, we consider a hitherto unexplored setting of a stacked multilayer (N) Lieb lattice which undergoes an unusual topological transition in the presence of intralayer spin-orbit coupling (SOC). The specific stacking configuration induces an effective nonsymmorphic two-dimensional lattice structure, even though the constituent monolayer Lieb lattice is characterized by a symmorphic space group. This emergent nonsymmorphicity leads to multiple doubly degenerate bands extending over the edge of the Brillouin zone (i.e., quadratic band crossing lines). In the presence of intralayer SOC, these doubly degenerate bands typically form three N-band subspaces, mutually separated by two band gaps. We analyze the topological properties of these multiband subspaces, using specially devised Wilson loop operators to compute non-Abelian Berry phases in order to show that they carry a higher Chern number N.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Thermodynamics, local structure, and transport of protons in triple-conducing oxide, BaCo 0.4 Fe 0.4 Zr 0.1 Y 0.1 O 3-δ (BCFZY4411)

Triple-conducting oxides (TCOs) are an emerging class of mixed ionic and electronically conducting materials that show great promise for oxygen reduction/oxygen evolution (ORR/OER) electrocatalysis—primarily in high-temperature ceramic electrochemical cells— but also in aqueous alkaline environments. Their high activity is attributed, at least in part, to their ability to incorporate and transport three mobile charge carriers: protons, oxygen vacancies, and electron-holes Despite their promise, fundamental studies of TCOs are challenging, as transport dynamics from three charge carriers cannot be fully disentangled via traditional electrical measurement techniques. Characterizing proton dynamics in TCOs is particularly difficult as protons are generally the minority carrier, and their conduction response is typically obscured by the oxygen vacancies and electron holes. Here, we demonstrate successful isolation of the proton behavior in an archetypal TCO, BaCo 0.4 Fe 0.4 Zr 0.1 Y 0.1 O 3-δ (BCFZY4411), using a combination of non-electrical techniques. We determine proton uptake and oxygen non-stoichiometry (δ) using thermogravimetric analysis (TGA). X-ray absorption near edge structure (XANES) and neutron diffraction (ND) are used to validate the oxidation state of Co and the δ values obtained through TGA. We apply 1H solid-state magic-angle-spinning (MAS) nuclear magnetic resonance (NMR) to provide insights into local structure, dynamics, and proton kinetics. Finally, the proton transport properties are further quantified using tracer isotope exchange with time-of-flight secondary ion mass spectrometry (ToF-SIMS). Despite the very low proton concentrations in BCFZY4411 (<0.2% under most conditions), our analysis suggests that the oxygen Manuscript File Click here to view linked References 2 reduction and evolution reactions are nevertheless limited by the oxygen ion kinetics (e.g., oxygen surface exchange) rather than the proton kinetics at the reduced operating temperatures (<500 °C) that are targeted for electrochemical cell applications. These findings provide a comprehensive understanding of proton behavior in BCFZY4411 and pave the way for advancing the fundamental study of TCOs.

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

Ab Initio Structure Factors for Spin-Dependent Dark Matter Direct Detection

We present converged ab initio calculations of structure factors for elastic spin-dependent WIMP scattering off all nuclei used in dark matter direct-detection searches: 19 F, 23 Na, 27 Al, 29 Si, 73 Ge, 12 7I, and 129,131 Xe. From a set of established two- and three-nucleon interactions derived within chiral effective field theory, we construct consistent WIMP-nucleon currents at the one-body level, including effects from axial-vector two-body currents. We then apply the in-medium similarity renormalization group to construct effective valence-space Hamiltonians and consistently transformed operators of nuclear responses. Combining the recent advances of natural orbitals with three-nucleon forces expressed in large spaces, we obtain basis-space converged structure factors even in heavy nuclei. Generally results are consistent with previous calculations but large uncertainties in 127 I highlight the need for further study.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Effective dissipation rate in a Liouvillian-graph picture of high-temperature quantum hydrodynamics

At high temperature, generic strongly interacting spin systems are expected to display hydrodynamics: local transport of conserved quantities, governed by classical partial differential equations like the diffusion equation. I argue that the emergence of this dissipative long-wavelength dynamics from the system's unitary microscopic dynamics is controlled by the structure of the Liouvillian graph of the system's Hamiltonian, that is, the graph induced on Pauli strings by commutation with that Hamiltonian. The Liouvillian graph decomposes naturally into subgraphs of Pauli strings of constant diameter, and the coherent dynamics of these subgraphs determines the rate at which operator weight spreads to long operators. In conclusion, this argument provides a quantitative theory of the emergence of a dissipative effective dynamics from unitary microscopic dynamics; it also leads to an effective model with Hilbert space dimension linear in system size and exponential in the UV cutoff for diffusion.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Quantum Workforce Development at Lawrence Livermore National Laboratory

The students applying to LLNL that are interested in quantum computing are being brought up with a universal quantum algorithm experience. The candidates we see have played with Qiskit or the IBM experience, they understand spin dynamics, and a few of them have attended hackathons by Rigetti or another company. These students have all been exposed to universal quantum computing, but not quantum engineering, quantum hardware, or even descriptions of noise. This is in a large part due to the simplified interface in current commercial quantum systems. To broaden the applicant pool, we have begun collaborating with several institutions to train quantum scientists and engineers. We are using the LLNL whitebox approach to testbed access in order to give students a look under the hood of quantum computing operations because that is what we desire in research scientists.

42 ENGINEERING↗
DOE OSTI2024

Monitoring Redox Processes in Lithium-Ion Batteries by Laboratory-Scale Operando X-ray Emission Spectroscopy

Tracking changes in the chemical state of transition metals in alkali-ion batteries is crucial to understanding the redox chemistry during operation. X-ray absorption spectroscopy (XAS) is often used to follow the chemistry through observed changes in the chemical state and local atomic structure as a function of the state-of-charge (SoC) in batteries. In this study, we utilize an operando X-ray emission spectroscopy (XES) method to observe changes in the chemical state of active elements in batteries during operation. Operando XES and XAS were compared by using a laboratory-scale setup for four different battery systems: LiCoO 2 (LCO), Li[Ni 1/3 Co 1/3 Mn 1/3 ]O 2 (NMC111), Li[Ni 0.8 Co 0.1 Mn 0.1 ]O 2 (NMC811), and LiFePO 4 (LFP) under a constant current charging the battery in 10 h (C/10 charge rate). We show that XES, despite narrower chemical shifts in comparison to XAS, allows us to fingerprint the battery SOC in real time. We further demonstrate that XES can be used to track the change in net spin of the probed atoms by analyzing changes in the emission peak shape. As a test case, the connection between net spin and the local chemical and structural environment was investigated by using XES and XAS in the case of electrochemically delithiated LCO in the range of 2–10% lithium removal.

25 ENERGY STORAGE↗
DOE OSTI2025

A Generic FSC Wind Park EMT Model with IEEE Std 2800-Compliant Fault Ride-Through Capability

The modern power grid is seeing more and more electricity come from renewable sources like wind farms, which use sophisticated power electronics instead of traditional spinning generators. To keep everything running smoothly and meet industry standards such as IEEE 2800, these systems need smart control strategies. In our work, we built a flexible computer model of a full-scale wind farm converter that can handle grid disturbances without shutting down. When a fault or storm hits, the model’s built-in logic automatically adjusts the currents it sends to the grid and protects its internal energy storage, ensuring the wind farm stays connected and doesn’t damage its own equipment. Once the disturbance clears, the model restores normal operation seamlessly, so there’s no long interruption in power delivery. At the same time, it carefully regulates the voltage where the wind farm ties into the larger grid, helping to maintain safe voltage levels across the network. Our simulations show that this control setup not only meets all the requirements of IEEE Standard 2800 but also allows the wind farm to recover quickly and predictably, keeping the lights on no matter what happens on the grid.

17 WIND ENERGY↗
DOE OSTI2025

Optimizing Material Selection and Operational Conditions for XHV Systems: Lessons from AISI 1020 and 316L Comparative Studies

In this study, AISI 1020 low-carbon steel is investigated as a cost-effective alternative to SS316 stainless steel for reaching extreme high vacuum (XHV) conditions. After being baked at 400°C, a vacuum chamber made of the low-carbon steel material exhibited an outgassing rate approximately 2000 times smaller than a similar chamber made of stainless steel. Its activation energy for hydrogen diffusion (27 kJ/mol) is less than half that of stainless steel (60.3 kJ/mol), indicating more efficient hydrogen removal during bakeout. MolFlow+ simulations supported the experimental data and demonstrated the importance of system geometry optimization and minimizing stainless steel content for achieving optimal vacuum performance. AISI 1020's magnetic properties, typically considered disadvantageous for accelerator applications, could benefit spin-polarized electron sources by shielding photocathodes from stray fields while simultaneously providing improved vacuum through reduced outgassing. To optimize AISI 1020's performance in XHV systems, practical considerations include pre-baking protocols and careful system design to minimize stainless steel components.

Al-Allaq, Aiman H.↗
DOE OSTI2025

FCET Solid Oxide Fuel Cell Testing and Development (CRADA 526) (Final Report)

Pacific Northwest National Laboratory (PNNL) tested electrolyte coatings from Fuel Cell Enabling Technologies, Inc. (FCET) for use in solid oxide fuel cells (SOFCs). The key technology held by FCET is a process to deposit thin layers of oxide materials, less than 1 μm in thickness. The range of possible materials that can be deposited with their method is broad, but this project focused on the gadolinium-doped ceria (GDC) and yttria-stabilized zirconia (YSZ) electrolytes for SOFCs. Thin, gas tight electrolyte membranes have been a long-sought target in SOFC research. The thinner the electrolyte, the lower the cell resistance, and the higher performance of the cell (or the lower the operating temperature). A YSZ thickness of 1 μm would be a step change from the state-of-the-art, tape-cast electrolytes (~10 μm). An in-house prototype SOFC stack from FCET was first tested. The sealing geometry of the prototype stack was determined to be problematic, and testing shifted to button cells. Anode-supported solid oxide electrolysis cell (SOEC) button cells without an electrolyte layer were produced at PNNL and sent to FCET for coating with electrolyte. Three cells were tested with a gadolinium-doped ceria (GDC) electrolyte applied via spin coating. GDC was chosen for its conductivity at lower temperatures than YSZ. All three cells failed during initial reduction under hydrogen at 600°C. Testing then shifted to YSZ, which is the standard SOFC electrolyte. Several button cells were coated with YSZ and examined with scanning electron microscopy (SEM). A promising coating of ~1 mm thickness was observed under SEM. A similarly coated button cell was tested and failed similarly to previous tests during reduction at 600°C. The YSZ coating appeared dense and uniform in SEM analysis. The roughness of the underlying Ni/YSZ anode is on the order of 1 μm, and that may have compromised the gas-tightness of the coating. Further development is warranted to understand and refine the coating process. Thin YSZ applied via this spin-coating technique could be used as a low-cost, drop-in replacement in large-scale SOFC manufacturing processes, improving cell performance and lowering the cost per watt of SOFCs.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2024

Determining the N -Representability of a Reduced Density Matrix via Unitary Evolution and Stochastic Sampling

The N-representability problem consists in determining whether, for a given p-body matrix, there exists at least one N-body density matrix from which the p-body matrix can be obtained by contraction, that is, if the given matrix is a p-body reduced density matrix (p-RDM). The knowledge of all necessary and sufficient conditions for a p-body matrix to be N-representable allows the constrained minimization of a many-body Hamiltonian expectation value with respect to the p-body density matrix and, thus, the determination of its exact ground state. However, the number of constraints that complete the N-representability conditions grows exponentially with system size, and hence, the procedure quickly becomes intractable for practical applications. This work introduces a hybrid quantum-stochastic algorithm to effectively replace the N-representability conditions. The algorithm consists of applying to an initial N-body density matrix a sequence of unitary evolution operators constructed from a stochastic process that successively approaches the reduced state of the density matrix on a p-body subsystem, represented by a p-RDM, to a target p-body matrix, potentially a p-RDM. The generators of the evolution operators follow the well-known adaptive derivative-assembled pseudo-Trotter method (ADAPT), while the stochastic component is implemented by using a simulated annealing process. The resulting algorithm is independent of any underlying Hamiltonian, and it can be used to decide whether a given p-body matrix is N-representable, establishing a criterion to determine its quality and correcting it. We apply the proposed hybrid ADAPT algorithm to alleged reduced density matrices from a quantum chemistry electronic Hamiltonian, from the reduced Bardeen–Cooper–Schrieffer model with constant pairing, and from the Heisenberg XXZ spin model. In all cases, the proposed method behaves as expected for 1-RDMs and 2-RDMs, evolving the initial matrices toward different targets.

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

Preparing angular momentum eigenstates using engineered quantum walks

Coupled angular-momentum eigenstates are widely used in atomic and nuclear physics calculations and are building blocks for spin networks and the Schur transform. To combine two angular momenta J 1 and J 2 , forming eigenstates of their total angular momentum J=J 1 +J 2 , we develop a quantum-walk scheme that does not require inputting O(j 3 ) nonzero Clebsch–Gordan (CG) coefficients classically. In fact, our scheme may be regarded as a unitary method for computing CG coefficients on quantum computers with a typical complexity of O⁡(j) and a worst-case complexity of O⁡(j 3 ). Equivalently, our scheme provides decompositions of the dense CG unitary into sparser unitary operations. Our scheme prepares angular-momentum eigenstates using a sequence of Hamiltonians to move an initial state deterministically to desired final states, which are usually highly entangled states in the computational basis. In contrast with usual quantum walks, whose Hamiltonians are prescribed, we engineer the Hamiltonians in su⁡(2)×su⁡(2), which are inspired by, but different from, Hamiltonians that govern magnetic resonances and dipole interactions. To achieve a deterministic preparation of both ket and bra states, we use projection and destructive interference to double pinch the quantum walks, such that each step is a unit-probability population transfer within a two-level system. We test our state preparation scheme on classical computers, reproducing tables of CG coefficients. Finally, we also implement small test problems on current quantum hardware.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Universal model of Floquet operator Krylov space

It is shown that the stroboscopic time evolution under a Floquet unitary, in any spatial dimension, and of any Hermitian operator, can be mapped to an operator Krylov space, which is identical to that generated by the edge operator of the noninteracting Floquet transverse-field Ising model (TFIM) in one-spatial dimension, and with inhomogeneous Ising and transverse field couplings. The latter has four topological phases reflected by the absence (topologically trivial) or presence (topologically nontrivial) of edge modes at 0 and/or π quasienergies. It is shown that the Floquet dynamics share certain universal features characterized by how the Krylov parameters vary in the topological phase diagram of the Floquet TFIM with homogeneous couplings. Furthermore, these results are highlighted through examples, all chosen for numerical convenience to be in one spatial dimension: nonintegrable Floquet spin 1/2 chains and Floquet Z 3 clock model where the latter hosts period-tripled edge modes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Wannier representation of Floquet topological states

A universal feature of topological insulators is that they cannot be adiabatically connected to an atomic limit, where individual lattice sites are completely decoupled. This property is intimately related to a topological obstruction to constructing a localized Wannier function from Bloch states of an insulator. In this work, we generalize this characterization of topological phases toward periodically driven systems. We show that nontrivial connectivity of hybrid Wannier centers in momentum space and time can characterize various types of topology in periodically driven systems, which include Floquet topological insulators, anomalous Floquet topological insulators with micromotion-induced boundary states, and gapless Floquet states realized with topological Floquet operators. In particular, nontrivial time dependence of hybrid Wannier centers indicates impossibility of continuous deformation of a driven system into an undriven insulator, and a topological Floquet operator implies an obstruction to constructing a generalized Wannier function which is localized in real and frequency spaces. Our results pave a way to a unified understanding of topological states in periodically driven systems as a topological obstruction in Floquet states.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A Replacement Cold Neutron Guide System for HFIR (Conceptual Design Report)

The design of a replacement cold neutron guide system for the High Flux Isotope Reactor (HFIR) is presented. The proposed six-channel design uses the latest technologies and is optimally designed to account for operational and site constraints. These include the design of the cold source and the beam tube, the size and shape of the penetrations in the reactor confinement boundary, and the shape and orientation of the guide hall. The existing user instruments are a macromolecular diffractometer (IMAGINE), an IMAGING station, two small-angle neutron scattering (SANS) instruments (Bio-SANS and GP-SANS), and a cold triple-axis spectrometer (C-TAX). These instruments will all be reinstalled at end-of-guide positions with improved performance, and a position for a new high-performance neutron spin echo instrument will be created. The proposed guide design requires an extension to the guide hall toward the south. The calculated flux gain for a typical experiment is between a factor of 1.3 and 3 for all instruments, with the exception of the C-TAX instrument, which stands to gain a factor of >30 in flux at the sample. The new guide system will also offer additional performance gains, such as an increase in Q-range on Bio-SANS. The stated performance gains do not take into account any potential performance gains resulting from renewal and realignment of the guide system. The design of the guide system in the common sections up to about 25 m from the source is considered to be complete and ready for engineering design, while the designs of the instrument-specific guides are in some cases still a work in progress. The present report describes the current status of those designs.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

The Present and Future of QCD: QCD Town Meeting White Paper – An Input to the 2023 NSAC Long Range Plan

It is currently understood that there are four fundamental forces in nature: gravitational, electromagnetic, weak and strong forces. The strong force governs the interactions between quarks and gluons, elementary particles whose interactions give rise to the vast majority of visible mass in the universe. The mathematical description of the strong force is provided by the non-Abelian gauge theory Quantum Chromodynamics (QCD). While QCD is an exquisite theory, constructing the nucleons and nuclei from quarks, and furthermore explaining the behavior of quarks and gluons at all energies, remain to be complex and challenging problems. Such challenges, along with the desire to understand all visible matter at the most fundamental level, position the study of QCD as a central thrust of research in nuclear science. Experimental insight into the strong force can be gained using large particle accelerator facilities, which are necessary to probe the very short distance scales over which quarks and gluons interact. The Long Range Plans (LRPs) exercise of 1989 and 1996 led directly to the construction of two world-class facilities: the Continuous Electron Beam Accelerator Facility (CEBAF) at Jefferson Lab (JLab) that is focused on studying how the structure of hadrons emerges from QCD (cold QCD research), and the Relativistic Heavy Ion Collider (RHIC) at Brookhaven National Lab (BNL) that aims at the discovery and study of a new state of matter, the quark-gluon plasma (QGP), at extremely high temperatures (hot QCD research). These past investments have produced major advances. Nucleons and nuclei are being studied with increasing precision with a unified description of the partonic structure utilizing multi-dimensional imaging. Significant progress has been made, paving the way towards a complete picture of how quarks and gluons give rise to the mass, spin, and momentum of the nucleon. In hot QCD, the QGP is created in the collisions of nuclei at RHIC and the Large Hadron Collider (LHC) and is observed to behave like a fluid with very low specific shear viscosity; the current goals are to understand how the fluid behavior emerges from QCD and to characterize the temperature (and chemical potential) dependence of the properties of the QGP. As this White Paper is written, current experimental programs at CEBAF, RHIC and the LHC continue to provide exciting near term opportunities to capitalize on the investments in experimental equipment and accelerator operations. Most importantly, the QCD community looks forward to the construction of the Electron Ion Collider (EIC) as a major new facility to push forward QCD research in the next decades, with significant focus on exploring the properties of gluons, the mediators of the strong force.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Precision study of the massive Schwinger model near quantum criticality

We perform a numerical analysis of the massive Schwinger model in the presence of a background electric field. Using the Density Matrix Renormalization Group approach, we efficiently compute the spectrum of the Schwinger model on a staggered lattice with up to 3000 qubits. As a result, we achieve a precise computation of the critical mass of the massive Schwinger model to five digits using four different “criticality criteria,” observing perfect agreement among them Additionally, we discuss the effect of a four-fermion operator deformation of the Schwinger model and compute the critical mass for various values of the deformation parameter.

Critical phenomena↗