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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Di-nucleons do not form bound states at heavy pion mass

We perform a high-statistics lattice QCD calculation of the low-energy two-nucleon scattering amplitudes. To address discrepancies in the literature, the calculation is performed at a heavy pion mass in the limit that the light quark masses are equal to the physical strange quark mass, 𝑚 𝜋 = 𝑚 𝐾 ≃ 714 MeV. Using a state-of-the-art momentum space method, we rule out the presence of a bound di-nucleon in both the isospin 0 (deuteron) and 1 (di-neutron) channels, in contrast with many previous results that made use of compact hexaquark creation operators. To diagnose the discrepancy, we add such hexaquark interpolating operators to our basis and find that they do not affect the determination of the two-nucleon finite-volume spectrum, and thus they do not couple to deeply bound di-nucleons that are missed by the momentum-space operators. Furthermore, we perform a high-statistics calculation of the HAL QCD potential on the same gauge ensembles and find qualitative agreement with our main results. We conclude that di-nucleons do not form bound states at heavy pion masses and that previous identification of deeply bound di-nucleons must have arisen from a misidentification of the spectrum from off-diagonal elements of a correlation function.

Physics - Physics of elementary particles and fiel↗
DOE OSTI2024

Viscosity bounds in liquids with different structure and bonding types

Recently, it was realized that liquid viscosity has a lower bound which is nearly constant for all liquids and is governed by fundamental physical constants. This was supported by experimental data in noble and molecular liquids. Here, we perform large-scale molecular dynamics simulations to ascertain this bound in two other important liquid types: the ionic molten salt system LiF and metallic Pb. We find that these ionic and metallic systems similarly have lower viscosity bounds corresponding to the minimum of kinematic viscosity of ∼ 10 − 7 m 2 / s . We show that this agrees with experimental data in other systems with different structures and bonding types, including noble, molecular, metallic, and covalent liquids. This expands the universality of viscosity bounds into the main system types known. Published by the American Physical Society 2024

Materials Science↗
DOE OSTI2020

Implications of the Upper Bound on h → μ + μ - on the Baryon Asymmetry of the Universe

The upper bounds from the ATLAS and CMS experiments on the decay rate of the Higgs boson to two muons provide the strongest constraint on an imaginary part of the muon Yukawa coupling. This bound is more than an order of magnitude stronger than bounds from $\mathcal{CP}$-violating observables, specifically the electric dipole moment of the electron. It excludes a scenario $-$ which had been viable prior to these measurements $-$ that a complex muon Yukawa coupling is the dominant source of the baryon asymmetry. Even with this bound, the muon source can still contribute ${\cal O}(16\%)$ of the asymmetry.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Performance Optimization for Relative-Error-Bounded Lossy Compression on Scientific Data

Scientific simulations in high-performance computing (HPC) environments generate vast volume of data, which may cause a severe I/O bottleneck at runtime and a huge burden on storage space for postanalysis. Unlike traditional data reduction schemes such as deduplication or lossless compression, not only can error-controlled lossy compression significantly reduce the data size but it also holds the promise to satisfy user demand on error control. Pointwise relative error bounds (i.e., compression errors depends on the data values) are widely used by many scientific applications with lossy compression since error control can adapt to the error bound in the dataset automatically. Pointwise relative-error-bounded compression is complicated and time consuming. In this article, we develop efficient precomputation-based mechanisms based on the SZ lossy compression framework. Our mechanisms can avoid costly logarithmic transformation and identify quantization factor values via a fast table lookup, greatly accelerating the relative-error-bounded compression with excellent compression ratios. In addition, we reduce traversing operations for Huffman decoding, significantly accelerating the decompression process in SZ. Experiments with eight well-known real-world scientific simulation datasets show that our solution can improve the compression and decompression rates (i.e., the speed) by about 40 and 80 p, respectively, in most of cases, making our designed lossy compression strategy the best-in-class solution in most cases.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2024

Scalable Experimental Bounds for Entangled Quantum State Fidelities

Estimating the state preparation fidelity of highly entangled states on noisy intermediate-scale quantum (NISQ) devices is important for benchmarking and application considerations. Unfortunately, exact fidelity measurements quickly become prohibitively expensive, as they scale exponentially as O(3 N for N-qubit states, using full state tomography with measurements in all Pauli bases combinations. However, Somma et al.established that the complexity could be drastically reduced when looking at fidelity lower bounds for states that exhibit symmetries, such as Dicke states and GHZ states. These bounds must still be tight enough for larger states to provide reasonable estimations on NISQ devices. For the first time and more than 15 years after the theoretical introduction, we report meaningful lower bounds for the state preparation fidelity of all Dicke states up to N=10 and all GHZ states up to N=20 on Quantinuum H1 ion-trap systems using efficient implementations of recently proposed scalable circuits for these states. Our achieved lower bounds match or exceed previously reported exact fidelities on superconducting systems for much smaller states. Furthermore, we provide evidence that for large Dicke states |$D^{N}_{N/2}\rangle$, we may resort to a GHZ-based approximate state preparation to achieve better fidelity. This work provides a path forward to benchmarking entanglement as NISQ devices improve in size and quality.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

SAXS analysis of the intrinsic tenase complex bound to a lipid nanodisc highlights intermolecular contacts between factors VIIIa/IXa

Abstract The intrinsic tenase (Xase) complex, formed by factors (f) VIIIa and fIXa, forms on activated platelet surfaces and catalyzes the activation of factor X to Xa, stimulating thrombin production in the blood coagulation cascade. The structural organization of the membrane-bound Xase complex remains largely unknown, hindering our understanding of the structural underpinnings that guide Xase complex assembly. Here, we aimed to characterize the Xase complex bound to a lipid nanodisc with biolayer interferometry (BLI), Michaelis–Menten kinetics, and small-angle X-ray scattering (SAXS). Using immobilized lipid nanodiscs, we measured binding rates and nanomolar affinities for fVIIIa, fIXa, and the Xase complex. Enzyme kinetic measurements demonstrated the assembly of an active enzyme complex in the presence of lipid nanodiscs. An ab initio molecular envelope of the nanodisc-bound Xase complex allowed us to computationally model fVIIIa and fIXa docked onto a flexible lipid membrane and identify protein–protein interactions. Our results highlight multiple points of contact between fVIIIa and fIXa, including a novel interaction with fIXa at the fVIIIa A1–A3 domain interface. Lastly, we identified hemophilia A/B-related mutations with varying severities at the fVIIIa/fIXa interface that may regulate Xase complex assembly. Together, our results support the use of SAXS as an emergent tool to investigate the membrane-bound Xase complex and illustrate how mutations at the fVIIIa/fIXa dimer interface may disrupt or stabilize the activated enzyme complex.

Hematology↗
DOE OSTI2020

Indirect searches for dark matter bound state formation and level transitions

Indirect searches for dark matter (DM) have conventionally been applied to the products of DM annihilation or decay. If DM couples to light force carriers, however, it can be captured into bound states via dissipation of energy that may yield detectable signals. We extend the indirect searches to DM bound state formation and transitions between bound levels, and constrain the emission of unstable dark photons. Our results significantly refine the predicted signal flux that could be observed in experiments. As a concrete example, we use Fermi-LAT dwarf spheroidal observations to obtain constraints in terms of the dark photon mass and energy which we use to search for the formation of stable or unstable bound states.

Baldes, Iason↗
DOE OSTI2022

Error-Bounded Learned Scientific Data Compression with Preservation of Derived Quantities

Scientific applications continue to grow and produce extremely large amounts of data, which require efficient compression algorithms for long-term storage. Compression errors in scientific applications can have a deleterious impact on downstream processing. Thus, it is crucial to preserve all the “known” Quantities of Interest (QoI) during compression. To address this issue, most existing approaches guarantee the reconstruction error of the original data or primary data (PD), but cannot directly control the problem of preserving the QoI. In this work, we propose a physics-informed compression technique that is composed of two parts: (i) reduction of the PD with bounded errors and (ii) preservation of the QoI. In the first step, we combine tensor decompositions, autoencoders, product quantizers, and error-bounded lossy compressors to bound the reconstruction error at high levels of compression. In the second step, we use constraint satisfaction post-processing followed by quantization to preserve the QoI. To illustrate the challenges of reducing the reconstruction errors of the PD and QoI, we focus on simulation data generated by a large-scale fusion code, XGC, which can produce tens of petabytes in a single day. The results show that our approach can achieve a high compression amount while accurately preserving the QoI within scientifically acceptable bounds.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Di-nucleons do not form bound states at heavy pion mass

We perform a high-statistics lattice QCD calculation of the low-energy two-nucleon scattering amplitudes. In order to address discrepancies in the literature, the calculation is performed at a heavy pion mass in the limit that the light quark masses are equal to the physical strange quark mass, $m_π= m_K \simeq 714 $ MeV. Using a state-of-the-art momentum space method, we rule out the presence of a bound di-nucleon in both the isospin 0 (deuteron) and 1 (di-neutron) channels, in contrast with many previous results that made use of compact hexaquark creation operators. In order to diagnose the discrepancy, we add such hexaquark interpolating operators to our basis and find that they do not affect the determination of the two-nucleon finite volume spectrum, and thus they do not couple to deeply bound di-nucleons that are missed by the momentum-space operators. Further, we perform a high-statistics calculation of the HAL QCD potential on the same gauge ensembles and find qualitative agreement with our main results. We conclude that two-nucleons do not form bound states at heavy pion masses and that previous identification of deeply bound di-nucleons must have arisen from a misidentification of the spectrum from off-diagonal elements of a correlation function.

FOS: Physical sciences↗
DOE OSTI2023

Angular‐Momentum Transfer Mediated by a Vibronic‐Bound‐State

Abstract The notion that phonons can carry pseudo‐angular momentum has many major consequences, including topologically protected phonon chirality, Berry curvature of phonon band structure, and the phonon Hall effect. When a phonon is resonantly coupled to an orbital state split by its crystal field environment, a so‐called vibronic bound state forms. Here, a vibronic bound state is observed in NaYbSe 2 , a quantum spin liquid candidate. In addition, field and polarization dependent Raman microscopy is used to probe an angular momentum transfer of Δ J z = ±ℏ between phonons and the crystalline electric field mediated by the vibronic bound stat. This angular momentum transfer between electronic and lattice subsystems provides new pathways for selective optical addressability of phononic angular momentum via electronic ancillary states.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Proximal Galerkin: A Structure-Preserving Finite Element Method for Pointwise Bound Constraints

The proximal Galerkin finite element method is a high-order, low iteration complexity, nonlinear numerical method that preserves the geometric and algebraic structure of pointwise bound constraints in infinite-dimensional function spaces. This paper introduces the proximal Galerkin method and applies it to solve free boundary problems, enforce discrete maximum principles, and develop a scalable, mesh-independent algorithm for optimal design with pointwise bound constraints. This paper also introduces the latent variable proximal point (LVPP) algorithm, from which the proximal Galerkin method derives. When analyzing the classical obstacle problem, we discover that the underlying variational inequality can be replaced by a sequence of second-order partial differential equations (PDEs) that are readily discretized and solved with, e.g., the proximal Galerkin method. Throughout this work, we arrive at several contributions that may be of independent interest. These include (1) a semilinear PDE we refer to as the entropic Poisson equation; (2) an algebraic/geometric connection between high-order positivity-preserving discretizations and certain infinite-dimensional Lie groups; and (3) a gradient-based, bound-preserving algorithm for two-field, density-based topology optimization. The complete proximal Galerkin methodology combines ideas from nonlinear programming, functional analysis, tropical algebra, and differential geometry and can potentially lead to new synergies among these areas as well as within variational and numerical analysis. Open-source implementations of our methods accompany this work to facilitate reproduction and broader adoption.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Generative AI models for learning flow maps of stochastic dynamical systems in bounded domains

Simulating stochastic differential equations (SDEs) in bounded domains, presents significant computational challenges due to particle exit phenomena, which requires accurate modeling of interior stochastic dynamics and boundary interactions. Despite the success of machine learning-based methods in learning SDEs, existing learning methods are not applicable to SDEs in bounded domains because they cannot accurately capture the particle exit dynamics. We present a unified hybrid data-driven approach that combines a conditional diffusion model with an exit prediction neural network to capture both interior stochastic dynamics and boundary exit phenomena. Our ML model consists of two major components: a neural network that learns exit probabilities using binary cross-entropy loss with rigorous convergence guarantees, and a training-free diffusion model that generates state transitions for non-exiting particles using closed-form score functions. The two components are integrated through a probabilistic sampling algorithm that determines particle exit at each time step and generates appropriate state transitions. Here, the performance of the proposed approach is demonstrated via three test cases: a one-dimensional simplified problem for theoretical verification, a two-dimensional advection-diffusion problem in a bounded domain, and a three-dimensional problem of interest to magnetically confined fusion plasmas.

Bounded domains↗
DOE OSTI2021

Optical and Magneto-Optical Properties of Donor-Bound Excitons in Vacancy-Engineered Colloidal Nanocrystals

Controlled insertion of electronic states within the band gap of semiconductor nanocrystals (NCs) is a powerful tool for tuning their physical properties. One compelling example is II–VI NCs incorporating heterovalent coinage metals in which hole capture produces acceptor-bound excitons. To date, the opposite donor-bound exciton scheme has not been realized because of the unavailability of suitable donor dopants. Here, we produce a model system for donor-bound excitons in CdSeS NCs engineered with sulfur vacancies (V S ) that introduce a donor state below the conduction band (CB), resulting in long-lived intragap luminescence. V S -localized electrons are almost unaffected by trapping, and suppression of thermal quenching boosts the emission efficiency to 85%. Magneto-optical measurements indicate that the V S are not magnetically coupled to the NC bands and that the polarization properties are determined by the spin of the valence-band photohole, whose spin flip is massively slowed down due to suppressed exchange interaction with the donor-localized electron.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Anisotropic Response of Defect Bound States to the Magnetic Field in Epitaxial FeSn Films

Crystal defects, whether intrinsic or engineered, drive many fundamental phenomena and novel functionalities of quantum materials. Here, we report symmetry-breaking phenomena induced by Sn vacancy defects on the surface of epitaxial Kagome antiferromagnetic FeSn films using low-temperature scanning tunneling microscopy and spectroscopy. Near the single Sn vacancy, anisotropic quasiparticle interference patterns are observed in the differential conductance dI/dV maps, breaking the 6-fold rotational symmetry of the Kagome layer. Furthermore, the Sn vacancy defects induce bound states that exhibit anomalous Zeeman shift under an out-of-plane magnetic field, where the energy of the bound states moves linearly toward higher energy independent of the direction of the magnetic field. Under an in-plane magnetic field, the shift of the bound state energy also shows a 2-fold oscillating behavior as a function of the azimuth angle. These findings demonstrate defectenabled new functionalities in Kagome antiferromagnets for potential applications in nanoscale spintronic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Bounding uncertainty in functional data: A case study

Functional data are fast becoming a preeminent source of information across a wide range of industries. A particularly challenging aspect of functional data is bounding uncertainty. In this unique case study, we present our attempts at creating bounding functions for selected applications at Sandia National Laboratories (SNL). The first attempt involved a simple extension of functional principal component analysis (fPCA) to incorporate covariates. Though this method was straightforward, the extension was plagued by poor coverage accuracy for the bounding curve. This led to a second attempt utilizing elastic methodology which yielded more accurate coverage at the cost of more complexity.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Majorana bound states in a d -wave superconductor planar Josephson junction

We study phase-controlled planar Josephson junctions comprising a two-dimensional electron gas with strong spin-orbit coupling and d-wave superconductors, which have an advantage of a high critical temperature. We show that a region between the two superconductors can be tuned into a topological state by the in-plane Zeeman field, and can host Majorana bound states. The phase diagram as a function of the Zeeman field, chemical potential, and the phase difference between superconductors exhibits the appearance of Majorana bound states for a wide range of parameters. We further investigate the behavior of the topological gap and its dependence on the type of d-wave pairing, i.e., d, d+is, or d+id', and note the difficulties that can arise due to the presence of gapless excitations in pure d-wave superconductors. On the other hand, the planar Josephson junctions based on superconductors with d+is and d+id' pairings can potentially lead to realizations of Majorana bound states. Furthermore, our proposal can be realized in cuprate superconductors, e.g., in a twisted bilayer, combined with the layered semiconductor Bi 2 O 2 Se.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

SZ3: A Modular Framework for Composing Prediction-Based Error-Bounded Lossy Compressors

Today's scientific simulations require a significant reduction of data volume because of extremely large amounts of data they produce and the limited I/O bandwidth and storage space. Here, error-bounded lossy compression has been considered one of the most effective solutions to the above problem. In practice, however, the best-fit compression method often needs to be customized or optimized in particular because of diverse characteristics in different datasets and various user requirements on the compression quality and performance. In this paper, we address this issue with a novel modular, composable compression framework named SZ3. Our contributions are four-folds. (1) We develop SZ3 which features an innovative modular abstraction for the prediction-based compression framework, such that compression modules can be plugged in easily to create new compressors based on characteristics of data and user requirements. (2) We create a new compression pipeline by SZ3 for GAMESS data, which significantly improves the compression ratios over state-of-the-art compressors. (3) We develop an adaptive compression pipeline by SZ3 for APS data with minimal efforts, which leads to the best rate-distortion among all existing error-bounded lossy compressors for any bit-rate. (4) We compare the sustainability of SZ3 with leading error-bounded prediction-based compressors, and then demonstrate the necessity of diverse pipelines by integrating and evaluating several compression pipelines on diverse scientific datasets from multiple disciplines. Experiments show that SZ3 incurs very limited overhead in compressor integration and our customized compression pipelines lead to up to 20% improvement in compression ratios under the same data distortion, when compared with the best existing approach.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Transmission estimation at the quantum Cramér-Rao bound with macroscopic quantum light

The field of quantum metrology seeks to apply quantum techniques and/or resources to classical sensing approaches with the goal of enhancing the precision in the estimation of a parameter beyond what can be achieved with classical resources. Theoretically, the fundamental minimum uncertainty in the estimation of a parameter for a given probing state is bounded by the quantum Cramér-Rao bound. From a practical perspective, it is necessary to find physical measurements that can saturate this fundamental limit and to show experimentally that it is possible to perform measurements with the required precision to do so. Here we perform experiments that saturate the quantum Cramér-Rao bound for transmission estimation over a wide range of transmissions when probing the system under study with a continuous wave bright two-mode squeezed state. To properly take into account the imperfections in the generation of the quantum state, we extend our previous theoretical results to incorporate the measured properties of the generated quantum state. For our largest transmission level of 84%, we show a 62% reduction over the optimal classical protocol in the variance in transmission estimation when probing with a bright two-mode squeezed state with -8 dB of intensity-difference squeezing. Given that transmission estimation is an integral part of many sensing protocols, such as plasmonic sensing, spectroscopy, calibration of the quantum efficiency of detectors, etc., the results presented promise to have a significant impact on a number of applications in various fields of research.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗