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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 1,027 records · Page 57

A Cyber-Physical System for Freeway Ramp Meter Signal Control Using Deep Reinforcement Learning in a Connected Environment

Freeway bottlenecks such as on-ramp merging areas account for about 40% of recurring freeway congestion. It is generally agreed that building more roads and adding more lanes to existing infrastructure does not solve the congestion problem, and so dynamic traffic control measures offer a more cost-effective alternative. Ramp meters, traffic signal devices that regulate traffic flow entering freeways, are among the most effective measures to mitigate congestion at on-ramp merging areas on freeways. The confluence of deep reinforcement learning (RL) and connectivity provides a possible solution to advance ramp meter signal control. Deep RL is a group of machine-learning methods that enables an agent learning from the environment to improve its performance. In this study, three deep RL methods-proximal policy optimization (PPO), Ape-X deep Q-network (DQN), and asynchronous advantage actor-critic agents (A3C)-are explored for ramp meter signal control to maximize vehicle speed and traffic throughput, as well as to minimize energy consumption and emissions at freeway on-ramp merging areas in a connected environment. The low computational requirement and scalability of deep RL for deployment make it a powerful optimization tool for time-sensitive applications such as ramp meter signal control. The results of this study show that deep RL methods yield superior performance to both a fixed-time controller and ALINE A, a state-of-the-art feedback controller.

ADVANCED PROPULSION SYSTEMS,MATHEMATICS AND COMPUT↗

A unified thermionic and thermionic-field emission (TE–TFE) model for ideal Schottky reverse-bias leakage current

We present a unified thermionic emission (TE) and thermionic-field emission (TFE) model for the ideal reverse-bias leakage current in Schottky junctions. The unified TE–TFE analytical model advances upon previous analytical TFE models by Murphy–Good and Padovani–Stratton, which are the two most widely adopted models by the community, in two major aspects: (i) the applicability of the TFE expression therein is extended to near-zero surface electric fields by an error-function correction, allowing for the calculation of the total current by a nontrivial sum of TE (over-the-barrier current) and TFE (below-the-barrier current) contributions; therefore, an accurate description of the TE-to-TFE transition region is captured analytically for the first time; (ii) image-force lowering is considered with much-simpler correction terms. Comparisons with the reference numerical model show that the unified TE–TFE model has excellent accuracy, as well as a 10 000× reduction in computation time. The unified model is further tested against experimental data from Schottky barrier diodes based on Si, 4H-SiC, GaN, and β-Ga 2 O 3 , revealing accurate extractions of barrier heights and correct descriptions of the ideal reverse leakage characteristics. With the extended applicable range, improved accuracy, and computational efficiency, the unified TE–TFE model is highly valuable for the design and analysis of devices based on Schottky junctions, as well as for potential integration in technology computer-aided design (TCAD) tools.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Containers on Switches: A Cluster School Experience

Network switches, such as those from Arista and Mellanox, often have underutilized computational resources in the form of built-in processors and memory. By leveraging these untapped resources, we can optimize functionality and efficiency of computational cluster networks. Our research focuses on deploying containers directly onto these switches to execute various auxiliary tasks ranging from metric logging to system-wide management via post-boot configuration. By doing so, we can significantly enchance the capabilities of the cluster without the need for additional dedicated hardware. Our research involved five distinct scenarios where switch utilization could have a profound impact on HPC Clusters: run cloud-init services via link-local connection; configuring a Telegraf container to export metrics; deploying a caching proxy; creating a reconfigurable IPv6 DHCP/DNS provider for VLAN; and implementing a client detection with Magellan discovery. These scenarios were containerized with podman and docker, and tested both physically on the switch virtually on a QEMU VM both running SONiC OS. Testing and findings indicate that network switches can indeed be used for these scenarios. They offer a wide range of possibilities beyond these applications. They run as expected as containers on the switches, and although there were some minor issues, work-arounds were implemented. Overall, this is a positive result that can be further explored with more scenarios.

97 MATHEMATICS AND COMPUTING↗

Sum rules in the standard model effective field theory from helicity amplitudes

The dispersion relation of an elastic 4-point amplitude in the forward direction leads to a sum rule that connects the low energy amplitude to the high energy observables. We perform a classification of these sum rules based on massless helicity amplitudes. With this classification, we are able to systematically write down the sum rules for the dimension-6 operators of the Standard Model Effective Field Theory (SMEFT), some of which are absent in previous literatures. These sum rules offer distinct insights on the relations between the operator coefficients in the EFT and the properties of the full theory that generates them. Their applicability goes beyond tree level, and in some cases can be used as a practical method of computing the one loop contributions to low energy observables. They also provide an interesting perspective for understanding the custodial symmetries of the SM Higgs and fermion sectors.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

A Nanocavitation Approach to Understanding Water Capture, Water Release, and Framework Physical Stability in Hierarchically Porous MOFs

Chemically stable metal–organic frameworks (MOFs) featuring interconnected hierarchical pores have proven to be promising for a remarkable variety of applications. Nevertheless, the framework’s susceptibility to capillary-force-induced pore collapse, especially during water evacuation, has often limited practical applications. Methodologies capable of predicting the relative magnitudes of these forces as functions of the pore size, chemical composition of the pore walls, and fluid loading would be valuable for resolution of the pore collapse problem. Here, we report that a molecular simulation approach centered on evacuation-induced nanocavitation within fluids occupying MOF pores can yield the desired physical-force information. Here, the computations can spatially pinpoint evacuation elements responsible for collapse and the chemical basis for mitigation of the collapse of modified pores. Experimental isotherms and difference-electron density measurements of the MOF NU-1000 and four chemical variants validate the computational approach and corroborate predictions regarding relative stability, anomalous sequence of pore-filling, and chemical basis for mitigation of destructive forces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Empowering a qudit-based quantum processor by traversing the dual bosonic ladder

Abstract High-dimensional quantum information processing has emerged as a promising avenue to transcend hardware limitations and advance the frontiers of quantum technologies. Harnessing the untapped potential of the so-called qudits necessitates the development of quantum protocols beyond the established qubit methodologies. Here, we present a robust, hardware-efficient, and scalable approach for operating multidimensional solid-state systems using Raman-assisted two-photon interactions. We then utilize them to construct extensible multi-qubit operations, realize highly entangled multidimensional states including atomic squeezed states and Schrödinger cat states, and implement programmable entanglement distribution along a qudit array. Our work illuminates the quantum electrodynamics of strongly driven multi-qudit systems and provides the experimental foundation for the future development of high-dimensional quantum applications such as quantum sensing and fault-tolerant quantum computing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Advances and challenges for experiment and theory for multi-electron multi-proton transfer at electrified solid–liquid interfaces

Multi-electron, multi-proton transfer is important in a wide spectrum of processes spanning biological, chemical and physical systems. These reactions have attracted significant interest due to both fundamental curiosity and potential applications in energy technology. In this Perspective Review, we shed light on modern aspects of electrode processes in the 21st century, in particular on the recent advances and challenges in multistep electron/proton transfers at solid–liquid interfaces. Ongoing developments of analytical techniques and operando spectrometry at electrode/electrolyte interfaces and reliable computational approaches to simulate complicated interfacial electrochemical reactions enable us to obtain microscopic insights about these complex processes, such as the role of quantum effects in electrochemical reactions. Our motivation in this Perspective Review is to provide a comprehensive survey and discussion of state-of-the-art developments in experiments, materials, and theories for modern electrode process science, as well as to present an outlook for the future directions in this field.

Sakaushi, Ken↗

Ab initio molecular dynamics with enhanced sampling in heterogeneous catalysis

Ab initio molecular dynamics simulations combined with enhanced sampling techniques are becoming widespread methods to investigate chemical phenomena in catalytic systems. These techniques automatically include finite temperature effects, anharmonicity, and collective dynamics in their robust description of enthalpic and entropic contributions, which can have significant impact on reaction free energy landscapes. This contrasts with standard ab initio static approaches that are based on assessing reaction free energies from various coarse-grained descriptions of the reaction potential energy surface. Enhanced sampling ab initio molecular dynamics opens the way to first principles simulations of systems of increasing complexity like solid/liquid catalytic interfaces. Here, we aim at guiding the reader through the basis of these techniques, summarizing their fundamental theoretical and practical aspects, and reviewing the relevant literature in the field. After a brief introduction to the problem, we will illustrate the advantage of using molecular simulations to include finite temperature effects, examine the most common ab initio techniques currently in use, describe their application to solid state heterogeneous catalysts, and finally critically review the most popular enhanced sampling techniques used in computational catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A flexible gyro-fluid system of equations

Gyro-fluid equations are velocity space moments of the gyrokinetic equations. Special gyro-Landau-fluid closures have been developed that include the damping due to kinetic resonances by fitting to the collisionless local plasma response functions. This damping allows for accurate linear eigenmodes to be computed with a relatively low number of velocity space moments compared to the number of velocity quadrature points in gyrokinetic codes. However, none of the published gyro-Landau-fluid closure schemes considers the Onsager symmetries of the resulting quasi-linear fluxes as a constraint. Onsager symmetry guarantees that the matrix of diffusivities is positive definite, an important property for the numerical stability of a transport solver. A two-parameter real closure for improving the accuracy of low-resolution gyro-fluid equations, which preserves the Onsager symmetry and allows higher velocity space moments, is presented in this paper. The new linear gyro-fluid system (GFS) is used to extend the TGLF quasi-linear transport model so that it can compute the energy and momentum fluxes due to parallel magnetic fluctuations, completing the transport matrix. The GFS equations do not use a bounce average approximation. The GFS equations are fully electromagnetic with general flux surface magnetic geometry, pitch angle scattering for electron collisions, and subsonic equilibrium toroidal rotation. Using GFS eigenmodes in the quasi-linear TGLF model will be shown to yield a more accurate match to fluxes computed by CGYRO turbulence simulations. In conclusion, prospects for future applications of a quasi-linear theory to new plasma transport regimes and magnetic confinement devices in addition to tokamaks are opened by the flexibility of the GFS eigensolver.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Deep learning of interface structures from simulated 4D STEM data: cation intermixing vs. roughening ∗

Abstract Interface structures in complex oxides remain an active area of condensed matter physics research, largely enabled by recent advances in scanning transmission electron microscopy (STEM). Yet the nature of the STEM contrast in which the structure is projected along the given direction precludes separation of possible structural models. Here, we utilize deep convolutional neural networks (DCNN) trained on simulated 4D STEM datasets to predict structural descriptors of interfaces. We focus on the widely studied interface between LaAlO 3 and SrTiO 3 , using dynamical diffraction theory and leveraging high performance computing to simulate thousands of possible 4D STEM datasets to train the DCNN to learn properties of the underlying structures on which the simulations are based. We test the DCNN on simulated data and show that it is possible (with >95% accuracy) to identify a physically rough from a chemically diffuse interface and create a DCNN regression model to predict step positions. We quantify the applicability of the model to different thicknesses and the transferability of the approach. The method shown here is general and can be applied for any inverse imaging problem where forward models are present.

42 ENGINEERING↗

Utilizing machine learning to improve the precision of fluorescence imaging of cavity-generated spin squeezed states

We present a supervised learning model to calibrate the photon collection rate during the fluorescence imaging of cold atoms. The linear regression model finds the collection rate at each location on the sensor such that the atomic population difference equals that of a highly precise optical cavity measurement. This 192 variable regression results in a measurement variance 27% smaller than our previous single variable regression calibration. The measurement variance is now in agreement with the theoretical limit due to other known noise sources. This model efficiently trains in less than a minute on a standard personal computer's CPU and requires less than 10 min of data collection. Furthermore, the model is applicable across a large change in population difference and across data collected on different days.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Trapped Electrons and Ions as Particle Detectors

Electrons and ions trapped with electromagnetic fields have long served as important high-precision metrological instruments, and more recently have also been proposed as a platform for quantum information processing. Here we point out that these systems can also be used as highly sensitive detectors of passing charged particles, due to the combination of their extreme charge-to-mass ratio and low-noise quantum readout and control. In particular, these systems can be used to detect energy depositions many orders of magnitude below typical ionization scales. As illustrations, we suggest some applications in particle physics. We outline a nondestructive time-of-flight measurement capable of sub-eV energy resolution for slowly moving, collimated particles. We also show that current devices can be used to provide competitive sensitivity to models where ambient dark matter particles carry small electric millicharges $\ll$e. Furthermore, our calculations may also be useful in the characterization of noise in quantum computers coming from backgrounds of charged particles.

47 OTHER INSTRUMENTATION↗

Moments of parton distribution functions of the pion from lattice QCD using gradient flow

We present a nonperturbative determination of the pion valence parton distribution function (PDF) moment ratios ⟨𝑥 𝑛−1 ⟩/⟨𝑥⟩ up to 𝑛 = 6, using the gradient flow in lattice quantum chromodynamics (QCD). As a testing ground, we employ SU(3) isosymmetric gauge configurations generated by the OpenLat initiative with a pseudoscalar mass of 𝑚 𝜋 ≃ 411 MeV. Our analysis uses four lattice spacings and a nonperturbatively improved action, enabling full control over the continuum extrapolation, and the limit of vanishing flow time, 𝑡 →0. The flowed ratios exhibit O(𝑎 2 ) scaling across the ensembles, and the continuum-extrapolated results, matched to the $\overline{MS}$ scheme at 𝜇 = 2 GeV using next-to-next-to-leading order matching coefficients, show only mild residual flow-time dependence. The resulting ratios, computed with a relatively small number of configurations, are consistent with phenomenological expectations for the pion’s valence distribution, with statistical uncertainties that are competitive with modern global fits. These findings demonstrate that the gradient flow provides an efficient and systematically improvable method to access partonic quantities from first principles. Future extensions of this work will target lighter pion masses toward the physical point, and applications to nucleon structure such as the proton PDFs and the gluon and sea-quark distributions.

lattice QCD↗

COSMIC DAWN: Distributed Analysis of Wireless at Nextscale

Distributed Analysis of Wireless at Nextscale (DAWN) is a novel simulation framework for large-scale design-space exploration (DSE) of unmodified software-defined radio (SDR) applications interacting in a scalable, high-fidelity, virtual physics environment. The software-defined nature of the coupled software-physics simulation leverages hardware emulation to permit in-depth examination and modification of not only the electromagnetic environment, including each signal in flight, but also the precise state of system software and components. DAWN supports modular, customizable physics environments allowing realistic propagation effects so that computationally efficient empirical models, reduced order/surrogate models, or large-scale, high-fidelity, site-specific simulations can be used as a propagation medium based on scenario requirements. This paper introduces DAWN’s design and initial implementation, detailing key architectural components, including the Physics Realization Engine (PhyRE), Runtime Infrastructure for Simulation Environments (RISE), and the design space exploration (DSE) suite. It concludes with demonstrations using unmodified 4G/LTE software available from srsRAN on computing resources ranging from a small cluster to ORNL’s Frontier Exascale system.

Wise, Mike [ORNL] (ORCID:0000000266120641)↗

A roadmap toward scaling, reasoning and self-evolving foundation models for nuclear and particle physics

Foundation models have revolutionized artificial intelligence, with Large Language Models demonstrating unprecedented capabilities in multimodal understanding, reasoning and tool use. Nuclear and particle physics stands at a critical juncture where similar transformative potential awaits realization. The field generates exabytes of experimental data, exascale simulations, and decades of theoretical insights — yet these remain largely disconnected from modern Artifical Intelligence (AI) capabilities, with most physics AI applications confined to narrow, task-specific models that suffer from domain shifting when applied to real experimental data. We present a roadmap for FM4NPP (Foundation Model for Nuclear and Particle Physics), systematically scaling from current proof-of-concept models to trillion-parameter architectures capable of autonomous discovery. Our approach advances three critical frontiers: unified data infrastructure integrating detector data, scientific knowledge and computational tools across global facilities; multi-facility foundation models enabling cross-experiment knowledge transfer and accelerated discovery; and agentic AI capabilities for reasoning and autonomous tool use. The resulting self-evolving FM4NPP will transform physics research by converting time-intensive data analysis, theory derivation and computational bottlenecks into rapid AI–human collaborative discovery. This paradigm shift promises to fundamentally accelerate scientific progress in nuclear and particle physics, enabling researchers to focus on high-level insights while AI handles routine analysis and explores vast parameter spaces beyond human capacity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Machine-Learned Linear Structural Dynamics

The tension between accuracy and computational cost is a common thread throughout computational simulation. One such example arises in the modeling of mechanical joints. Joints are typically confined to a physically small domain and yet are computationally expensive to model with a high-resolution finite element representation. A common approach is to substitute reduced-order models that can capture important aspects of the joint response and enable the use of more computationally efficient techniques overall. Unfortunately, such reduced-order models are often difficult to use, error prone, and have a narrow range of application. In contrast, we propose a new type of reduced-order model, leveraging machine learning, that would be both user-friendly and extensible to a wide range of applications.

97 MATHEMATICS AND COMPUTING↗

Quantum Monte Carlo and Fewer-Body Approaches to Scattering, Reactions, and Related Properties of Nuclei

The overall goals of this project were to advance understanding of reactions and scattering states in light nuclei, as well as related properties of bound states, and to facilitate application of that understanding to astrophysics and cosmology. These goals were pursued mainly using quantum Monte Carlo methods to compute nuclear properties using protons and neutrons as the basic degrees of freedom.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Adaptive Ensemble Refinement of Protein Structures in High Resolution Electron Microscopy Density Maps with Radical Augmented Molecular Dynamics Flexible Fitting

Recent advances in cryo-electron microscopy (cryo-EM) have enabled modeling macromolecular complexes that are essential components of the cellular machinery. The density maps derived from cryo-EM experiments are often integrated with manual, knowledge or artificial intelligence driven, and physics-guided computational methods to build, fit, and refine molecular structures. Going beyond a single stationary- structure determination scheme, it is becoming more common to interpret the experimental data with an ensemble of models, which contributes to an average observation. Hence, there is a need to decide on the quality of an ensemble of protein structures on-the-fly, while refining them against the density maps. Here, we introduce such an adaptive decision making scheme during the molecular dynamics flexible fitting (MDFF) of biomolecules. Using RADICAL-Cybertools, and the new RADICAL augmented MDFF implementation (R-MDFF) is examined in high-performance computing environments for refinement of two protein systems, Adenylate Kinase and Carbon Monoxide Dehydrogenase. For the test cases, use of multiple replicas in flexible fitting with adaptive decision making in R-MDFF improves the overall correlation to the density by 40% relative to the refinements of the brute-force MDFF. The improvements are particularly significant at high, 2 - 3 Å, map resolutions. More importantly, the ensemble model captures key features of biologically relevant molecular dynamics that is inaccessible to a single-model interpretation. Finally, the pipeline is applicable to systems of growing sizes, which is demonstrated using ensemble refinement of capsid proteins from Chimpanzee adenovirus. The overhead for decision making remaining low and robust to computing environments. The software is publicly available on GitHub and includes a short user guide to install the R-MDFF on different computing environments, from local Linux based workstations to High Performance Computing (HPC) environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗