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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

LLM Generation of Online Courses from a Curated Set of Documents in the Nuclear Safeguards Domain

A multidisciplinary team at Argonne National Laboratory explores the application of advanced technologies to enhance knowledge transfer and retention within the nuclear safeguards domain. Specifically, it examines the feasibility of leveraging secure large language models (LLMs) to streamline the creation of e-learning modules for the U.S. National Nuclear Security Administration (NNSA) Office of International Nuclear Safeguards (NA-241). The initiative addresses the critical need for preserving institutional memory and accelerating skill development amidst the imminent retirement of senior professionals in the field in addition to supporting good knowledge management practices. The project integrates instructional design theory with cutting-edge AI technologies to transform curated document sets from the Safeguards Knowledge Repository (SKR) into modular online courses. By automating the generation of learning objectives and instructional content, the effort aims to reduce manual effort while maintaining high-quality educational outcomes. A limited measure of human supervision, however, ensures accuracy, relevance, and alignment with NNSA’s strategic priorities. Key findings highlight the potential of AI-assisted course generation to support safeguards professionals by creating structured, interactive learning experiences. The report underscores the importance of SME validation to address limitations in AI-generated content, such as terminology errors and gaps in coverage. Recommendations include adopting a structured workflow combining LLM acceleration with expert oversight to ensure accuracy, usability, and alignment with learner needs. This work demonstrates Argonne’s commitment to advancing national security and scientific excellence through innovative knowledge management solutions.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2022

Modeling of streamflow in a 30 km long reach spanning 5 years using OpenFOAM 5.x

Abstract. Developing accurate and efficient modeling techniques for streamflow at the tens-of-kilometers spatial scale and multi-year temporal scale is critical for evaluating and predicting the impact of climate- and human-induced discharge variations on river hydrodynamics. However, achieving such a goal is challenging because of limited surveys of streambed hydraulic roughness, uncertain boundary condition specifications, and high computational costs. We demonstrate that accurate and efficient three-dimensional (3-D) hydrodynamic modeling of natural rivers at 30 km and 5-year scales is feasible using the following three techniques within OpenFOAM, an open-source computational fluid dynamics platform: (1) generating a distributed hydraulic roughness field for the streambed by integrating water-stage observation data, a rough wall theory, and a local roughness optimization and adjustment strategy; (2) prescribing the boundary condition for the inflow and outflow by integrating precomputed results of a one-dimensional (1-D) hydraulic model with the 3-D model; and (3) reducing computational time using multiple parallel runs constrained by 1-D inflow and outflow boundary conditions. Streamflow modeling for a 30 km long reach in the Columbia River (CR) over 58 months can be achieved in less than 6 d using 1.1 million CPU hours. The mean error between the modeled and the observed water stages for our simulated CR reach ranges from −16 to 9 cm (equivalent to approximately ±7 % relative to the average water depth) at seven locations during most of the years between 2011 and 2019. We can reproduce the velocity distribution measured by the acoustic Doppler current profiler (ADCP). The correlation coefficients of the depth-averaged velocity between the model and ADCP measurements are in the range between 0.71 and 0.83 at 75 % of the survey cross sections. With the validated model, we further show that the relative importance of dynamic pressure versus hydrostatic pressure varies with discharge variations and topography heterogeneity. Given the model's high accuracy and computational efficiency, the model framework provides a generic approach to evaluate and predict the impacts of climate- and human-induced discharge variations on river hydrodynamics at tens-of-kilometers and decadal scales.

58 GEOSCIENCES↗
DOE OSTI2024

Thermodynamic stability of a spin microemulsion in Rashba spin-orbit-coupled bosons

Recent finite-temperature numerical simulations have unveiled a quantum “spin” microemulsion analog, found by raising the temperature of a stripe supersolid phase in a Rashba spin-orbit coupled Bose gas. This microemulsion state is a highly correlated, isotropic normal fluid where atoms self-arrange based on their internal pseudospin into patterns that resemble bicontinuous microemulsions. This finding leaves several open questions regarding the broader accessibility of this phase in experiments. Here, we use equilibrium finite-temperature numerical simulations based on a coherent-state path integral representation to perform a computational investigation into the thermodynamic stability of the spin microemulsion state. Numerical simulations emphasize the requirement of a nearly, but not perfectly, isotropic spin-orbit coupling in order to achieve the microemulsion phase in cold-atom experiments. Moreover, the microemulsion state exists independent of miscibility of the pseudospin components and for a wide range of pseudospin population imbalance, suggesting a high degree of flexibility in choosing the atom and hyperfine states in an experimental realization. Lastly, we demonstrate this feasibility by mimicking a Rashba spin-orbit-coupled 87 Rb experiment in an isotropic harmonic trap, where we confirm the microemulsion's existence via its density profile and equilibrium quasimomentum distribution.

Complex Langevin dynamics↗
DOE OSTI2022

Axion anomalies

We study fermions derivatively coupled to axion-like or pseudoscalar fields, and show that the axial vector current of the fermions is not conserved in the limit where the fermion is massless. This apparent violation of the classical chiral symmetry is due to the background axion field. We compute the contributions to this anomalous Ward identity due to the pseudoscalar field alone, which arise in Minkowski space, as well as the effects due to an interaction with an external gravitational field. For the case of massless fermions, these interactions induce terms in the axion effective action that can be removed by the addition of local counterterms. We demonstrate that these counterterms are generated by the transformation of the path integral measure when transforming the theory from a form where the chiral symmetry is manifest to one where the symmetry is only apparent after using the classical equations of motion. We work perturbatively in Minkowski space and include the effects of interactions with a linearized gravitational field. Using the heat kernel method, we study the transformation properties of the path integral measure, and include the effects of non-linear gravity as well as interactions with gauge fields. Finally, we verify our relation by considering derivatively coupled fermions during pseudoscalar-driven inflation and computing the divergence of the axial current in de Sitter spacetime.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

16 O Electroweak Response Functions from First Principles

We present calculations of various electroweak response functions for the 16 O nucleus obtained using coupled-cluster theory in conjunction with the Lorentz integral transform method. We employ nuclear forces derived at next-to-leading order and next-to-next-to-leading order in chiral effective field theory and perform a Bayesian analysis to assess uncertainties. Our results are in good agreement with available electron-scattering data at |𝐪|≈326 MeV/c. Additionally, we provide several predictions for the weak response functions in the quasielastic peak region at |𝐪| =300 and 400 MeV/c, which are critical for long-baseline neutrino experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Topological Invariant of Manifolds in Slawianowski’s Field Theory [Slides]

Witten constructed topological invariants of manifolds by introducing actions depending only on smooth structures of the manifold without using a metric. He focused on an example of Chern-Simons’ theory on 3D manifolds. Slawianowski based his field theory on frame/coframe fields without a metric. A Witten-type topological invariant can be introduced in Slawianowski’s framework, using an integral over the reper fields. Such invariant behaves differently for group manifolds than for all others. It additionally distinguishes semi-simple Lie group manifolds from other group manifolds. Further study of this new invariant is needed, including possible generalizations to other field theories.

42 ENGINEERING↗
DOE OSTI2022

Generalized entanglement entropies in two-dimensional conformal field theory

We introduce and study generalized Rényi entropies defined through the traces of products of Tr B (| Ψ i $\rangle$$\langle$Ψ j | ) where |Ψ i $\rangle$ are eigenstates of a two-dimensional conformal field theory (CFT). When |Ψ i $\rangle$ = |Ψ j $\rangle$ these objects reduce to the standard Rényi entropies of the eigenstates of the CFT. Exploiting the path integral formalism, we show that the second generalized Rényi entropies are equivalent to four point correlators. We then focus on a free bosonic theory for which the mode expansion of the fields allows us to develop an efficient strategy to compute the second generalized Rényi entropy for all eigenstates. As a byproduct, our approach also leads to new results for the standard Rényi and relative entropies involving arbitrary descendent states of the bosonic CFT.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Low-energy effective quantum field theoretic description of excitations about soliton configurations

Solitons are the classical field configurations connecting two trivial vacua. These are also the solutions of classical field equations of motion with particle-like properties. Moreover, they are localized in space, having finite energy, and are stable against decay into radiation. The coherent state description of kink-solitons is discussed in the present article. Further, the relation between topological solitons and occupation numbers corresponding to low momentum excitations are also discussed coherently. The description of the low energy excitations about solitons in quantum field theory is the main theme of this article. Further, a few physical observables, namely some low order correlation functions, are computed up to certain integral forms. Furthermore, we have shown that it is possible to detect the presence of soliton-like classical configurations in many-particle systems from the nature of the one-point function and non-conservation of momentum feature of one-point, two-point and three-point functions in this low-energy effective field theory of these excitations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Approximate symmetries in d = 4 CFTs with an Einstein gravity dual

By applying the stress-tensor-scalar operator product expansion (OPE) twice, we search for algebraic structures in d = 4 conformal field theories (CFTs) with a pure Einstein gravity dual. We find that a rescaled mode operator defined by an integral of the stress tensor T ++ on a d = 2 plane satisfies a Virasoro-like algebra when the dimension of the scalar is large. The structure is enhanced to include a Kac-Moody-type algebra if we incorporate the T -- component. In our scheme, the central terms are finite. It remains challenging to directly compute the stress-tensor sector of d = 4 scalar four-point functions at large central charge, which, based on holography and bootstrap methods, were recently shown to have a Virasoro/ $\mathcal{W}$-algebra vacuum block-like structure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design

The Joint Automated Repository for Various Integrated Simulations (JARVIS) is an integrated infrastructure to accelerate materials discovery and design using density functional theory (DFT), classical force-fields (FF), and machine learning (ML) techniques. JARVIS is motivated by the Materials Genome Initiative (MGI) principles of developing open-access databases and tools to reduce the cost and development time of materials discovery, optimization, and deployment. The major features of JARVIS are: JARVIS-DFT, JARVIS-FF, JARVIS-ML, and JARVIS-tools. To date, JARVIS consists of ≈40,000 materials and ≈1 million calculated properties in JARVIS-DFT, ≈500 materials and ≈110 force-fields in JARVIS-FF, and ≈25 ML models for material-property predictions in JARVIS-ML, all of which are continuously expanding. JARVIS-tools provides scripts and workflows for running and analyzing various simulations. We compare our computational data to experiments or high-fidelity computational methods wherever applicable to evaluate error/uncertainty in predictions. In addition to the existing workflows, the infrastructure can support a wide variety of other technologically important applications as part of the data-driven materials design paradigm. The JARVIS datasets and tools are publicly available at the website: https://jarvis.nist.gov .

36 MATERIALS SCIENCE↗
DOE OSTI2023

First-principles molten salt phase diagrams through thermodynamic integration

Precise prediction of phase diagrams in molecular dynamics simulations is challenging due to the simultaneous need for long time and large length scales and accurate interatomic potentials. Here, we show that thermodynamic integration from low-cost force fields to neural network potentials trained using density-functional theory (DFT) enables rapid first-principles prediction of the solid–liquid phase boundary in the model salt NaCl. We use this technique to compare the accuracy of several DFT exchange–correlation functionals for predicting the NaCl phase boundary and find that the inclusion of dispersion interactions is critical to obtain good agreement with experiment. Importantly, our approach introduces a method to predict solid–liquid phase boundaries for any material at an ab initio level of accuracy, with the majority of the computational cost at the level of classical potentials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Global anomalies of Green's function zeros.

We study global anomalies of nonlocal effective theories proposed to describe symmetry-preserving Luttinger surfaces, i.e., the momentum-space manifolds of Green’s function zeros (GFZs) at zero energy, in strongly interacting fermionic systems. In particular, we focus on the simplest possible cases associated with a gapless Dirac zero, which is the counterpart of the gapless Dirac quasiparticle in weakly interacting systems. These theories may be derived by integrating out low-energy degrees of freedom that do not couple to the relevant gauge field. We discuss the global anomaly, the bulk-boundary correspondence, and the constraint on phases consistent with the anomaly, such as non-Fermi liquids and emergent gapless quasiparticles on Luttinger surfaces. Failing to avoid spontaneous symmetry breaking in the thermodynamical limit inevitably leads to unstable GFZs. We also provide some perspective on why the related nonlocal fermionic effective theory studied recently is not a suitable starting point for a symmetrically gapped phase

Su, Lei↗
DOE OSTI2024

Improving modular bootstrap bounds with integrality

We propose methods that efficiently impose integrality — i.e., the condition that the coefficients of characters in the partition function must be integers — into numerical modular bootstrap. We demonstrate the method with a number of examples where it can be used to strengthen modular bootstrap results. First, we show that, with a mild extra assumption, imposing integrality improves the bound on the maximal allowed gap in dimensions of operators in theories with a U(1) c symmetry at c = 3, and reduces it to the value saturated by the SU(4) 1 WZW model point of c = 3 Narain lattices moduli space. Second, we show that our method can be used to eliminate all but a discrete set of points saturating the bound from previous Virasoro modular bootstrap results. Finally, when central charge is close to 1, we can slightly improve the upper bound on the scaling dimension gap.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Self-Consistent Field Methods for Excited States in Strong Magnetic Fields: A Comparison Between Energy - and Variance-based Approaches

An efficient implementation of geometrical derivatives at the Hartree–Fock (HF) and current-density functional theory (CDFT) levels is presented for the study of molecular structure in strong magnetic fields. The required integral derivatives are constructed using a hybrid McMurchie–Davidson and Rys quadrature approach, which combines the amenability of the former to the evaluation of derivative integrals with the efficiency of the latter for basis sets with high angular momentum. In addition to its application to evaluating derivatives of four-center integrals, this approach is also applied to gradients using the resolution-of-the-identity approximation, enabling efficient optimization of molecular structure for many-electron systems under a strong magnetic field. The CDFT contributions have been implemented for a wide range of density functionals up to and including the meta-GGA level with current-density dependent contributions and (range-separated) hybrids for the first time. Illustrative applications are presented to the OH and benzene molecules, revealing the rich and complex chemistry induced by the presence of an external magnetic field. Challenges for geometry optimization in strong fields are highlighted, along with the requirement for careful analysis of the resulting electronic structure at each stationary point. The importance of correlation effects is examined by comparison of results at the HF and CDFT levels. The present implementation of molecular gradients at the CDFT level provides a cost-effective approach to the study of molecular structure under strong magnetic fields, opening up many new possibilities for the study of chemistry in this regime.

Comparison↗
DOE OSTI2026

Global symmetry and integral constraint on superconformal lines in four dimensions

We study properties of point-like impurities preserving flavor symmetry and supersymmetry in four-dimensional 𝒩 = 2 field theories. At large distances, such impurities are described by half-BPS superconformal line defects. By working in the AdS 2 × S 2 conformal frame, we develop a novel and simpler way of deriving the superconformal Ward identities relating the various two-point functions of flavor current multiplet operators in the presence of the defect. We use these relations to simplify a certain integrated two-point function of flavor current multiplet operators that, in Lagrangian theories, can be computed using supersymmetric localization. The simplification gives an integral constraint on the two-point function of the flavor current multiplet superconformal primary with trivial integration measure in the AdS 2 × S 2 conformal frame. We provide several consistency checks on our Ward identities.

extended supersymmetry↗
DOE OSTI2020

S -factor and scattering-parameter extractions from ${}^{3}\mathrm{He}+{}^{4}\mathrm{He}{ \rightarrow }^{7}\mathrm{Be}+\gamma $

Previous studies of the reaction ${}^{3}\mathrm{He}+{}^{4}\mathrm{He}\to {}^{7}\mathrm{Be}+\gamma $ have mainly focused on providing the best central value and error bar for the S factor at solar energies. Experimental measurements of this capture reaction at higher energies, the ${}^{3}\mathrm{He}$–${}^{4}\mathrm{He}$ scattering phase shifts, as well as properties of ${}^{7}\mathrm{Be}$ and its excited state, have been used to constrain the theoretical models employed for this purpose. Here we show that much more information than was previously appreciated can be extracted from angle-integrated capture data alone. We use the next-to-leading-order (NLO) amplitude in an effective field theory (EFT) for ${}^{3}\mathrm{He}+{}^{4}\mathrm{He}\to {}^{7}\mathrm{Be}+\gamma $ to perform the extrapolation. At this order the EFT describes the capture process using an s-wave scattering length and effective range, the asymptotic properties of ${}^{7}\mathrm{Be}$ and its excited state, and short-distance contributions to the E1 capture amplitude. We extract the multi-dimensional posterior of all these parameters via a Bayesian analysis that uses capture data below 2 MeV. We find that properties of the ${}^{7}\mathrm{Be}$ ground and excited states are well constrained. The total S factor $S(0)\,={0.577}_{-0.016}^{+0.015}$ keV b, while the branching ratio for excited- to ground-state capture at zero energy, ${Br}(0)={0.406}_{-0.011}^{+0.013}$, both at 68% degree of belief. This S(0) is broadly consistent with other recent evaluations, and agrees with the previously recommended value $S(0)=0.56\pm 0.03\,\,\mathrm{keV}$ b, but has a smaller error bar. We also find significant constraints on ${}^{3}\mathrm{He}$–${}^{4}\mathrm{He}$ scattering parameters, and we obtain constraints on the angular distribution of capture gamma rays, which is important for interpreting experiments. The path forward for this reaction seems to lie with better measurements of the scattering phase shifts and S(E)'s angular dependence away from zero energy, together with better understanding of the asymptotic normalization coefficients of the ${}^{7}$Be bound states' wave functions. Lastly, data on these could further reduce the uncertainty on S(0).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Dimer piling problems and interacting field theory

The dimer tiling problem asks in how many ways can the edges of a graph be covered by dimers so that each site is covered once. In the special case of a planar graph, this problem has a solution in terms of a free fermionic field theory. We rediscover and explore an expression for the number of coverings of an arbitrary graph by arbitrary objects in terms of an interacting fermionic field theory first proposed by Samuel. Generalizations of the dimer tiling problem, which we call “dimer piling problems,” demand that each site be covered N times by indistinguishable dimers. Our field theory provides a solution of these problems in the large- N limit. We give a similar path integral representation for certain lattice coloring problems. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2024

Gravitational scattering and beyond from extreme mass ratio effective field theory

We explore a recently proposed effective field theory describing electromagnetically or gravitationally interacting massive particles in an expansion about their mass ratio, also known as the self-force (SF) expansion. By integrating out the deviation of the heavy particle about its inertial trajectory, we obtain an effective action whose only degrees of freedom are the lighter particle together with the photon or graviton, all propagating in a Coulomb or Schwarzschild background. The 0SF dynamics are described by the usual background field method, which at 1SF is supplemented by a “recoil operator” that encodes the wobble of the heavy particle, and similarly computable corrections appearing at 2SF and higher. Our formalism exploits the fact that the analytic expressions for classical backgrounds and particle trajectories encode dynamical information to all orders in the couplings, and from them we extract multiloop integrands for perturbative scattering. As a check, we study the two-loop classical scattering of scalar particles in electromagnetism and gravity, verifying known results. We then present new calculations for the two-loop classical scattering of dyons, and of particles interacting with an additional scalar or vector field coupling directly to the lighter particle but only gravitationally to the heavier particle.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗