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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Towards intelligent emergency control for large-scale power systems: Convergence of learning, physics, computing and control

Here, this paper has delved into the pressing need for intelligent emergency control in large-scale power systems, which are experiencing significant transformations and are operating closer to their limits with more uncertainties. Learning-based control methods are promising and have shown effectiveness for intelligent power system control. However, when they are applied to large-scale power systems, there are multifaceted challenges such as scalability, adaptiveness, and security posed by the complex power system landscape, which demand comprehensive solutions. The paper first proposes and instantiates a convergence framework for integrating power systems physics, machine learning, advanced computing, and grid control to realize intelligent grid control at a large scale. Our developed methods and platform based on the convergence framework have been applied to a large (more than 3000 buses) Texas power system, and tested with 56 000 scenarios. Our work achieved a 26% reduction in load shedding on average and outperformed existing rule-based control in 99.7% of the test scenarios. The results demonstrated the potential of the proposed convergence framework and DRL-based intelligent control for the future grid.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

The electronic structure, crystal fields, and magnetic anisotropy in RECo 5 magnets

The current progress in describing rare-earth-based magnets' electronic structure and magnetic properties is discussed. We use several currently popular electronic structure methods to show the typical values of critical parameters that define the physics of RECo 5 (RE = rare earth atom) materials. The magnetic moments and magnetic anisotropy of 4f atoms are obtained using several approaches, including anisotropic 4f-charge density-constrained DFT and DFT+HI methods. We also suggest the introduction of "penalty" functional for obtaining correct variational total energy in the traditional Hund's rule-constrained DFT-based techniques. The applicability and future extensions are discussed. The proposed combination of methods is potentially suitable for high-throughput computational searches of new rare-earth-containing magnetic materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Selection function of clusters in Dark Energy Survey year 3 data from cross-matching with South Pole Telescope detections

Context. Galaxy clusters selected based on overdensities of galaxies in photometric surveys provide the largest cluster samples. However, modeling the selection function of such samples is complicated by noncluster members projected along the line of sight (projection effects) and the potential detection of unvirialized objects (contamination). Aims. We empirically constrained the magnitude of these effects by cross-matching galaxy clusters selected in the Dark Energy Survey data with the redMaPPer algorithm with significant detections in three South Pole Telescope surveys (SZ, pol-ECS, pol-500d). Methods. For matched clusters, we augmented the redMaPPer catalog with the SPT detection significance. For unmatched objects we used the SPT detection threshold as an upper limit on the SZe signature. Using a Bayesian population model applied to the collected multiwavelength data, we explored various physically motivated models to describe the relationship between observed richness and halo mass. Results. Our analysis reveals a clear preference for models with an additional skewed scatter component associated with projection effects over a purely log-normal scatter model. We rule out significant contamination by unvirialized objects at the high-richness end of the sample. While dedicated simulations offer a well-fitting calibration of projection effects, our findings suggest the presence of redshift-dependent trends that these simulations may not have captured. Our findings highlight that modeling the selection function of optically detected clusters remains a complicated challenge that requires a combination of simulation and data-driven approaches.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Multiplicative Shot-Noise: A New Route to Stability of Plastic Networks

Fluctuations of synaptic weights, among many other physical, biological, and ecological quantities, are driven by coincident events of two “parent” processes. Here we propose a multiplicative shot-noise model that can capture the behaviors of a broad range of such natural phenomena, and analytically derive an approximation that accurately predicts its statistics. We apply our results to study the effects of a multiplicative synaptic plasticity rule that was recently extracted from measurements in physiological conditions. Using mean-field theory analysis and network simulations, we investigate how this rule shapes the connectivity and dynamics of recurrent spiking neural networks. The multiplicative plasticity rule is shown to support efficient learning of input stimuli, and it gives a stable, unimodal synaptic-weight distribution with a large fraction of strong synapses. The strong synapses remain stable over long times but do not “run away.” Our results suggest that the multiplicative shot-noise offers a new route to understand the tradeoff between flexibility and stability in neural circuits and other dynamic networks.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Diffusion model approach to simulating electron-proton scattering events

Generative artificial intelligence is a fast-growing area of research offering various avenues for exploration in high-energy nuclear physics. In this work, we explore the use of generative models for simulating electron-proton collisions relevant to experiments like the Continuous Electron Beam Accelerator Facility and the future Electron-Ion Collider (EIC). These experiments play a critical role in advancing our understanding of nucleons and nuclei in terms of quark and gluon degrees of freedom. The use of generative models for simulating collider events faces several challenges such as the sparsity of the data, the presence of global or eventwide constraints, and steeply falling particle distributions. In this work, we focus on the implementation of diffusion models for the simulation of electron-proton scattering events at EIC energies. Our results demonstrate that diffusion models can reproduce relevant observables such as momentum distributions and correlations of particles, momentum sum rules, and the leading electron kinematics, all of which are of particular interest in electron-proton collisions. Although the sampling process is relatively slow compared to other machine-learning architectures, we find diffusion models can generate high-quality samples. We foresee various applications of our work including inference for nuclear structure, interpretable generative machine learning, and searches of physics beyond the Standard Model. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Ion Solvation Engineering: How to Manipulate the Multiplicity of the Coordination Environment of Multivalent Ions

During free energy analysis of solvation structures of free divalent cations, their ion pairs, and neutral aggregates in low dielectric solvents reveals the multiplicity of thermodynamically stable cation solvation configurations and identifies the micro- and macroscopic factors responsible for this phenomenon. Specifically, we show the role of ion-solvent interactions and solvent mixtures in determining the cation solvation free energy landscapes. We show that it is the entropic contribution of solvent degrees of freedom that is responsible for the solvation multiplicity, and the mutual balance between enthalpic and entropic forces or their concerted contributions is what ultimately defines the most stable ion solvation configuration and creates new ones. We show general consequences of ion solvation multiplicity on thermodynamics of complex electrolytes, specifically in the context of homogeneous or interfacial charge transfer. Identified factors and their interplay provide a pathway to formulation of solvation design rules that can be used to control bulk solvation, interfacial chemistry, and charge transfer. Our findings also suggest experimentally testable predictions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Transient Symmetry Controls Photo Dynamics near Conical Intersections

Excited-state chemistry lacks generalised symmetry rules. With many femtochemistry studies focused on individual cases, it is hard to build up the same level of chemical intuition for excited-states as exists for ground states. Here, we unravel the degrees of freedom involved in ultrafast internal conversion (IC) by mapping the vibrational coherence of the initial wavepacket, and the dependence on molecular symmetry in various cyclic tertiary amines. Molecular symmetry plays an important role in the preservation of vibrational coherence in the transit from one electronic state to another. We show here that it is sufficient for the molecule to simply have the possibility of a more symmetric structure to achieve the preservation of vibrational coherence. It can be transient and still lead to preservation. Furthermore, this finding provides an additional angle on how symmetry influences electronic transitions and an additional piece to the puzzle of establishing symmetry-based selection rules for excited-state processes.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Why quarkonium hybrid coupling to two $S$-wave heavy-light mesons is not suppressed

We examine the couplings of quarkonium hybrids to heavy-light meson pairs in the Born-Oppenheimer approximation for QCD. The lowest hybrid multiplets consist of bound states of the Π u and Σ$^{-}_{u}$ potentials. We find that the Σ$^{-}_{u}$ potential can couple to pairs of S-wave mesons through string breaking, while the Π u potential cannot. From this observation, we derive model-independent selection rules that contradict previous expectations that quarkonium hybrids are forbidden to decay into pairs of S-wave mesons. These Born-Oppenheimer selection rules are consistent with the partial decay widths of the lowest charmonium hybrid with exotic quantum numbers J PC = 1 -+ recently calculated using lattice QCD.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Mixing effects on spectroscopy and partonic observables of heavy mesons with logarithmic confining potential in a light-front quark model

Using the variational principle, we systematically investigate the mass spectra and wave functions of both 1⁢𝑆 and 2⁢𝑆 state heavy pseudoscalar (𝑃) and vector (𝑉) mesons within the light-front quark model. This approach incorporates a Coulomb plus logarithmic confinement potential to accurately describe the constituent quark and antiquark dynamics. Additionally, spin hyperfine interactions are introduced perturbatively to compute the masses of pseudoscalar and vector mesons. The present analyses of the 1⁢𝑆 and 2⁢𝑆 states require the consideration of mixing between them to account for empirical constraints. These constraints include the mass gap Δ⁢𝑀 𝑃 >Δ⁢𝑀 𝑉 , where Δ⁢𝑀 𝑃⁡(𝑉) =𝑀$^{2⁢𝑆}_{𝑃⁡(𝑉)}$−𝑀$^{1⁢𝑆}_{𝑃⁡(𝑉)}$ and the hierarchy of the decay constants 𝑓 1⁢𝑆 >𝑓 2⁢𝑆 . We find the optimal value of the mixing angle to be 𝜃 =1⁢8°, significantly enhancing the consistency between our spectroscopic predictions and the experimental data compiled by the Particle Data Group. Furthermore, based on the predicted mass, the newly observed resonance 𝐵 𝐽⁡ (5840) could be assigned as a 2 1⁢ 𝑆 0 state in the 𝐵 meson family. The study also reports various pertinent observables, including twist-two distribution amplitudes, electromagnetic form factors, charge radii, 𝜉 moments, and transition form factors that are found to be consistent with both available lattice simulations and experimental data. In addition, our predicted branching ratios for the channels of 𝐵 + →𝜏 + ⁢𝜈 𝜏 as well as rare decays of 𝐵 0 and 𝐵$^0_𝑠$ appear in accordance with experimental data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Effective Gaps Are Not Effective: Quasipolynomial Classical Simulation of Obstructed Stoquastic Hamiltonians

All known examples suggesting an exponential separation between classical simulation algorithms and stoquastic adiabatic quantum computing (StoqAQC) exploit symmetries that constrain adiabatic dynamics to effective, symmetric subspaces. The symmetries produce large effective eigenvalue gaps, which in turn make adiabatic computation efficient. We present a classical algorithm to subexponentially sample from an effective subspace of any k -local stoquastic Hamiltonian H , without a priori knowledge of its symmetries (or near symmetries). Our algorithm maps any k -local Hamiltonian to a graph G = ( V , E ) with | V | = O (poly (n)) , where n is the number of qubits. Given the well-known result of Babai [Graph isomorphism in quasipolynomial time, in Proceedings of the Forty-Eighth Annual ACM Symposium on Theory of Computing (2016), pp. 684–697], we exploit graph isomorphism to study the automorphisms of G and arrive at an algorithm quasipolynomial in | V | for producing samples from effective subspace eigenstates of H . Our results rule out exponential separations between StoqAQC and classical computation that arise from hidden symmetries in k -local Hamiltonians. Our graph representation of H is not limited to stoquastic Hamiltonians and may rule out corresponding obstructions in nonstoquastic cases, or be useful in studying additional properties of k -local Hamiltonians.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Shocks, superconvergence, and a stringy equivalence principle

We study propagation of a probe particle through a series of closely situated gravitational shocks. We argue that in any UV-complete theory of gravity the result does not depend on the shock ordering — in other words, coincident gravitational shocks commute. Shock commutativity leads to nontrivial constraints on low-energy effective theories. In particular, it excludes non-minimal gravitational couplings unless extra degrees of freedom are judiciously added. In flat space, these constraints are encoded in the vanishing of a certain “superconvergence sum rule.” In AdS, shock commutativity becomes the statement that average null energy (ANEC) operators commute in the dual CFT. We prove commutativity of ANEC operators in any unitary CFT and establish sufficient conditions for commutativity of more general light-ray operators. Superconvergence sum rules on CFT data can be obtained by inserting complete sets of states between light-ray operators.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Neutron Diffraction Study of Significant sp 3 and sp 2 C–H Bond Shortening in a Fluorinated Pyridinium Saccharinate

Here we have experimentally shown by neutron diffraction significant shortening of both $sp^3$- and $sp^2$-hybridized C–H bonds to 1.092(2) and 1.081(1) Å in a hydrogen-bonded crystal of a difluorinated compound, 4-((2,2-difluoroethoxy)methyl)pyridinium saccharinate. Both MP2 and DFT calculations affirmed the C–H bond shrinkages. Sanderson’s electronegativity equalization principle provides insight into the shortening of the C–H covalent bond lengths for both $sp^3$- and $sp^2$-hybridized carbon atoms. To the best of our knowledge, this neutron diffraction study has revealed the largest extents of $sp^3$ and $sp^2$ C–H bond shrinkages with a 3-sigma rule being satisfied.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Using genetic algorithms to discover novel ground-state triplet conjugated polymers

Stable ground-state triplet π-conjugated copolymers have many interesting electronic and optoelectronic properties. However, the large number of potential monomer combinations makes it impractical to synthesize or even just use density functional theory (DFT) to calculate their triplet ground-state stability. Furthermore, we present a genetic algorithm implementation that uses the semi-empirical GFN2-xTB to find ground-state triplet polymer candidates. We find more than 1400 polymer candidates with a triplet ground-state stability of up to 4 eV versus the singlet. Additionally, we explore the properties of the monomers of those candidates in order to understand the design rules which promote the formation of a stable ground-state triplet in π-conjugated polymers.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Slowly decaying zero mode in a weakly nonintegrable boundary impurity model

The transverse field Ising model (TFIM) on the half-infinite chain possesses an edge zero mode. This work considers an impurity model: TFIM perturbed by a boundary integrability-breaking interaction. For sufficiently large transverse field, but in the ordered phase of the TFIM, the zero mode is observed to decay. The decay is qualitatively different from zero modes where the integrability-breaking interactions are nonzero all along the chain. It is shown that for the impurity model, the zero mode decays by relaxing to a nonlocal quasiconserved operator, the latter being exactly conserved when the opposite edge of the chain has no noncommuting perturbations so as to ensure perfect degeneracy of the spectrum. In the thermodynamic limit, the quasiconserved operator vanishes, and a regime is identified where the decay of the zero mode obeys Fermi's golden rule. Furthermore, a toy model for the decay is constructed in Krylov space and it is highlighted how Fermi's golden rule may be recovered from this toy model.

1-dimensional systems↗
DOE OSTI2020

Fermilab Muon $g - 2$ experiment: Current status

The Muon $g$ - 2 experiment at Fermilab (E989) is currently measuring the muon magnetic anomaly with a goal precision of 140 part per billion, which will be a fourfold precision improvement over the current best measurement by the previous Muon $g$ -2 experiment at the Brookhaven Laboratory (BNL). The BNL-measured value of the muon magnetic anomaly and the corresponding Standard Model (SM) best estimate differ by more than three standard deviation which inspired the current measurement as well as a theoretical drive for a significantly more precise calculation of the muon magnetic anomaly to rule out (or establish) statistical fluctuation as the origin of such a huge discrepancy. Stable central values along with 4-fold precision improvements in both theoretical (SM) and experimental fronts, would imply a ~ 7σ discrepancy and that will be a clear hint of the physics beyond the Standard Model. Such an unprecedented precision demands state-of-the-art technological improvements in all involved components to keep the systematic uncertainty below 70 ppb. This paper reports the current status of the E989 experiment after two years of data acquisition.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Efficient Anomaly Detection Driven By Different Machine Learning Architectures And Models

The rapid growth and ubiquitous adoption of the internet and cyber-physical systems (CPS) have fundamentally transformed modern communication, work, and human-system interactions. While networks now form the backbone of critical digital ecosystems, enabling seamless data transmission across diverse, interconnected systems, this increased connectivity also expands the attack surface, making real-time detection of network intrusions and anomalies a pressing challenge. Detecting unusual activities within network infrastructure requires advanced data traffic analysis to differentiate between legitimate and malicious interactions. Traditional approaches to network anomaly detectionâ??such as rule-based and signature-based systemsâ??often depend on predefined patterns to identify known anomalies, limiting their effectiveness against emerging, stealthy, or previously unseen threats. These conventional methods suffer from high false alarm rates and fail to adapt to the ever-evolving nature of network traffic, particularly in large-scale, decentralized environments where data volume, velocity, and variety are constantly increasing. This dissertation presents artificial intelligence (AI)-driven approaches to anomaly detection that leverage graphics processing unit (GPU)-enabled high-performance computing (HPC) platforms for processing massive network traffic data and monitoring the components of cyber-physical systems (CPS) for potentially hazardous conditions. The research advances several key contributions: (1) Designing efficient machine learning techniques for CPS condition monitoring and anomaly detection; (2) enabling federated learning (FL) frameworks that enable distributed detection while preserving data privacy and system resilience; (3) exploring graph-based methodologies combining graph neural networks (GNN) and graph machine learning (ML) approaches for the Internet of Things (IoT) and automotive network security, and (4) performing distributed edge computing optimizations that integrate FL with scalable technologies for reduced communication overhead. Through extensive experiments, these methodologies demonstrate that complex anomaly detection and condition monitoring tasks can be achieved while balancing computational efficiency and detection accuracy through fine-grained network information processing. The frameworks developed in this research establish a robust foundation for network anomaly detection, providing scalable, adaptive, and privacy-preserving solutions for safeguarding CPS and IoT networks in an increasingly interconnected digital landscape. The practical implications of these research findings are significant, as they can inform the development of next-generation network security systems and contribute to the protection of critical infrastructure against sophisticated cyber attacks.

Marfo, William↗
DOE OSTI2022

The Branes Behind Generalized Symmetry Operators

The modern approach to m-form global symmetries in a d-dimensional quantum field theory (QFT) entails specifying dimension d–m–1 topological generalized symmetry operators which non-trivially link with m-dimensional defect operators. In QFTs engineered via string constructions on a non-compact geometry X, these defects descend from branes wrapped on non-compact cycles which extend from a localized source / singularity to the boundary ∂X. The generalized symmetry operators which link with these defects arise from magnetic dual branes wrapped on cycles in ∂X. This provides a systematic way to read off various properties of such topological operators, including their worldvolume topological field theories, and the resulting fusion rules. We illustrate these general features in the context of 6D superconformal field theories, where we use the F-theory realization of these theories to read off the worldvolume theory on the generalized symmetry operators. Defects of dimension 3 which are charged under a suitable 3-form symmetry detect a non-invertible fusion rule for these operators. We also sketch how similar considerations hold for related systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗