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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Geometry of Non-Diffusive Tracer Transport in Gridded Atmospheric Models

A first-order linear and numerically non-diffusive Eulerian transport algorithm, minVAR, was recently developed for preservation of correlations between interrelated tracers during advective transport. The present study extends this work by: (1) providing further investigation of several interesting geometric constructions found in contours of constant minVAR, short for minimum variance, through extension to three coordinate dimensions. These contours capture point-by-point representations of thousands of individual atmospheric aerosol and/or cloud particles as they evolve and are rendered on Eulerian grids at a level of sub-grid resolution limited only by numerical precision; and (2) exploration of geometric similarities between the Arakawa C-grid, used to obtain interpolated values of the wind field at grid scale and minVAR. In particular, we consider interpolation of the u and v horizontal components of wind velocity from grid to sub-grid scales. The last results are motivated by recent applications of the Weather Research and Forecasting (WRF) model applied in the coastal Houston region, where the recent TRacking Aerosol Convection Interactions ExpeRiment (TRACER) field campaign was organized. A unique and fully consistent mapping is obtained between particles moving along meteorological wind trajectories and the non-diffusive, non-dispersive representation of such trajectories on an Eulerian grid.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Tracking atomic structure evolution during directed electron beam induced Si-atom motion in graphene via deep machine learning

Using electron beam manipulation, we enable deterministic motion of individual Si atoms in graphene along predefined trajectories. Structural evolution during the dopant motion was explored, providing information on changes of the Si atom neighborhood during atomic motion and providing statistical information of possible defect configurations. The combination of a Gaussian mixture model and principal component analysis applied to the deep learning-processed experimental data allowed disentangling of the atomic distortions for two different graphene sublattices. This approach demonstrates the potential of e-beam manipulation to create defect libraries of multiple realizations of the same defect and explore the potential of symmetry breaking physics. The rapid image analytics enabled via a deep learning network further empowers instrumentation for e-beam controlled atom-by-atom fabrication. Here, the analysis described in the paper can be reproduced via an interactive Jupyter notebook at https://git.io/JJ3Bx.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Evaluating the Interplay between Trajectory Segmentation and Mode Inference Error

Travel behavior changes are essential to transportation decarbonization. Travel diaries, consisting of sequences of trips between places, are typically used to instrument human travel behavior. However, these diaries are only as accurate as the underlying methods used to construct them. Travel diary algorithms have been a popular research topic since the advent of Global Positioning System tracking surveys. These algorithms have typically been validated using prompted recall of presegmented trips, thus disregarding the continuity of mode inference. Phone operating systems have adopted battery-conserving techniques, but the resulting data collection errors have not been studied extensively. We introduce a framework to evaluate the accuracy of trip length computations and mode inference by analyzing continuous mode-segmented trajectories for groups of trips. We then use the framework to identify the input data quality and the impact of postprocessing. Our primary inputs to this evaluation are MobilityNet, a public dataset containing information from three artificial timelines covering 15 different travel modes, and sample open-source travel diary creation algorithms from the OpenPATH project. Our framework concretely shows that the variance of the distance error drops from (0.217, 0.0848) to (o.011, 0.0407) (Android, iOS) after postprocessing. Similarly, the weighted F-scores for mode inference increase from (0.25, 0.29) to (0.60, 0.74) (iOS, Android) between random forest and geographic information system-based models. We hope that this standardized method will be adapted to evaluate other, potentially proprietary, travel diary algorithms. Finally, the results can be used to understand and improve the state of the art in the travel diary creation field.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2025

Expected tracking performance of the ATLAS Inner Tracker at the High-Luminosity LHC

The high-luminosity phase of LHC operations (HL-LHC), will feature a large increase in simultaneous proton-proton interactions per bunch crossing up to 200, compared with a typical leveling target of 64 in Run 3. Such an increase will create a very challenging environment in which to perform charged particle trajectory reconstruction, a task crucial for the success of the ATLAS physics program, and will exceed the capabilities of the current ATLAS Inner Detector (ID). A new all-silicon Inner Tracker (ITk) will replace the current ID in time for the start of the HL-LHC. To ensure successful use of the ITk capabilities in Run 4 and beyond, the ATLAS tracking software has been successfully adapted to achieve state-of-the-art track reconstruction in challenging high-luminosity conditions with the ITk detector. This paper presents the expected tracking performance of the ATLAS ITk based on the latest available developments since the ITk technical design reports.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Dissolution zone model of the oxide structure in additively manufactured dispersion-strengthened alloys

The structural evolution of oxides in dispersion-strengthened superalloys during laser-powder bed fusion is considered in detail. Alloy chemistry and process parameter effects on oxide structure are assessed through a parameter study on the model alloy Ni-20Cr, doped with varying concentrations of Y 2 O 3 and Al. Small angle neutron scattering measurements of the dispersoid size distribution show the dispersoid size increases with higher laser power, slower scan speed, and increasing Y 2 O 3 and Al content. Complementary electron microscopy measurements reveal reactions between Y 2 O 3 and Al, even in nanoscale dispersoids, and the presence of micron-scale oxide slag inclusions in select specimens. A scaling analysis of mass and momentum transport within the melt pool, presented here, establishes that diffusional structural evolution mechanisms dominate for nanoscale dispersoids, while fluid forces and advection become significant for larger slag inclusions. These findings are developed into a theory of dispersoid structural evolution, integrating quantitative models of diffusional processes – dispersoid dissolution, nucleation, growth, coarsening – with a reduced order model of time-temperature trajectories of fluid parcels within the melt pool. Calculations of the dispersoid size in single-pass melting reveal a zone in the center of the melt track in which the oxide feedstock fully dissolves. Within this zone the final Y 2 O 3 size is independent of feedstock size and determined by nucleation and growth kinetics. If the dissolution zones of adjacent melt tracks overlap sufficiently with each other to dissolve large oxides, formed during printing or present in the powder feedstock, then the dispersoid structure throughout the build volume is homogeneous and matches that from a single pass within the dissolution zone. Gaps between adjacent dissolution zones result in oxide accumulation into larger slag inclusions. Predictions of final dispersoid size and slag formation using this dissolution zone model match the present experimental data and explain process-structure linkages speculated in the open literature.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A data-driven method to estimate the antiproton background in the Mu2e experiment

The Mu2e experiment at Fermilab will search for the Charged Lepton Flavour Violating (CLFV) process of coherent, neutrinoless µ− → e − conversion in the field of an aluminum nucleus. The expected signal is a monochromatic electron with the energy of 104.97 MeV, slightly below the muon rest mass. Observation of a CLFV process would provide unambiguous evidence for Beyond the Standard Model (BSM) physics. Mu2e is sensitive to a wide range of BSM models and has the capability to distinguish between them, guiding us towards the most accurate models. The key features of the Mu2e experiment are: (1) a high intensity pulsed negative muon beam with about 1010 stopped µ −/s, and (2) a sophisticated superconducting solenoid system with a gradient magnetic field to form and guide the intense muon beam to the target. The Mu2e physics data taking is expected to begin in 2027. For Run I, the expected 5σ discovery sensitivity is Rµe = 1.2 × 10−15, with a total expected background of 0.11 ± 0.03 events. In the absence of a signal, the expected upper limit is Rµe < 6.2 × 10−16 at 90% CL. The success of this experiment hinges on the accurate estimation of the background from various SM processes that could provide signal-like electrons. One of the background processes is antiprotons annihilating in the stopping target to produce signal like electrons through π0 → γγ decays followed by γ conversions, and π− → µ−ν¯ decays followed by µ− decay. It is a relatively small background with large uncertainty (100%) due to the lack of antiproton production cross section information for the Mu2e proton beam energy of 8 GeV. We have developed a novel methodology to estimate the antiproton background in-situ. This forms the main theme of the thesis. We observed that at Mu2e energies, antiproton annihilation in the stopping target is the only source of events with multiple, simultaneous particle trajectories. From Geant4 simulations, only about 0.2% of the simulated antiproton annihilation events have a signal-like electron. Meanwhile, ∼ 5% of events have multiple reconstructible particle tracks per event. Therefore, we have devised a methodology to reconstruct the multi-track events and estimate the antiproton background by exploiting the large ratio of the production rates of the two final states.

Chithirasreemadam, Namitha [Pisa U.] (ORCID:000000↗
DOE OSTI2026

From atomistic models to machine learning: Predictive design of nanocarbons under extreme conditions

The formation of technologically valuable nanocarbon structures under extreme conditions, such as those produced during high-explosive detonations, remains poorly understood but holds significant potential for the development of controlled synthesis pathways. While detonation shockwaves provide the high-pressure, high-temperature environment required for nanodiamond formation, subsequent cooling and decompression dictate whether the diamond phase is preserved or transformed into other nanocarbon structures. Here, in this study, we employ GPU-accelerated reactive molecular dynamics (ReaxFF) simulations to investigate the graphitization and structural remodeling of detonation nanodiamond under nonlinear quench and pressure-release trajectories. We further investigate how the initial nanodiamond morphology; cuboctahedral, octahedral, or hexagonal prism influences the resulting transformation products. Evolution of nanostructure, allotrope (via simulated x-ray diffraction), carbon hybridization, and ring statistics are tracked during a two-stage quench from 5000 K to 60 GPa. Rapid cooling combined with slow decompression optimizes cubic diamond retention, whereas slow cooling with rapid pressure release promotes surface-to-core graphitization, producing concentric sp 2 -hybridized layers and hollowed inner shells. Octahedral nanodiamonds evolve into carbon nano-onions, initially forming bucky diamonds that progressively transform into fully sp 2 -hybridized structures, while hexagonal prisms preferentially form parallel-stacked graphite layers resembling carbon dots. Transient hexagonal diamond (lonsdaleite) emerges as an interfacial phase, suggesting potential reversibility in the shock-induced graphite-to-diamond transformation pathway transformation route. To extend predictive capabilities, we trained machine learning (ML) regressors on over 10 5 node-hours of molecular dynamics (MD) trajectories. A multilayer perceptron (MLP) model reliably predicts the number of graphitized layers from temperature–pressure trajectories with a coefficient of determination (R 2 ) exceeding 0.90. This high predictive fidelity enables efficient, high-throughput mapping of the synthesis parameter space for optimized graphitization outcomes. Collectively, morphological control combined with optimized quench–decompression conditions promote the selective synthesis of nanocarbon allotropes. This work establishes a data-driven framework for the rational, a priori design of carbon nanomaterials for applications in energy storage, sensing, and biomedicine.

Detonation nanodiamond remodeling↗
DOE OSTI2022

Charged particle tracking in real-time using a full-mesh data delivery architecture and associative memory techniques

We present a flexible and scalable approach to address the challenges of charged particle track reconstruction in real-time event filters (Level-1 triggers) in collider physics experiments. The method described here is based on a full-mesh architecture for data distribution and relies on the Associative Memory approach to implement a pattern recognition algorithm that quickly identifies and organizes hits associated to trajectories of particles originating from particle collisions. We describe a successful implementation of a demonstration system composed of several innovative hardware and algorithmic elements. The implementation of a full-size system relies on the assumption that an Associative Memory device with the sufficient pattern density becomes available in the future, either through a dedicated ASIC or a modern FPGA. We demonstrate excellent performance in terms of track reconstruction efficiency, purity, momentum resolution, and processing time measured with data from a simulated LHC-like tracking detector.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Quantum pattern recognition algorithms for charged particle tracking

High-energy physics is facing a daunting computing challenge with the large datasets expected from the upcoming High-Luminosity Large Hadron Collider in the next decade and even more so at future colliders. A key challenge in the reconstruction of events of simulated data and collision data is the pattern recognition algorithms used to determine the trajectories of charged particles. The field of quantum computing shows promise for transformative capabilities and is going through a cycle of rapid development and hence might provide a solution to this challenge. This article reviews current studies of quantum computers for charged particle pattern recognition in high-energy physics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Block segmentation in feature space for realtime object detection in high granularity images

Computer vision has applications in object detection, image recognition and classification, and object tracking. One of the challenges of computer vision is the presence of useful information at multiple distance scales. Filtering techniques may sacrifice details at small scales in order to prioritize the analysis of large-scale features of the image. We present a strategy for coarse-graining multidimensional data while maintaining fine-grained detail for subsequent analysis. The algorithm is based on fixed-size block segmentation in the feature space. We apply this strategy to solve the long-standing challenge of detecting particle trajectories at the Large Hadron Collider in real time.

Computer vision↗
DOE OSTI2024

Digital Twin for Chemical Science (DTCS) v0.01

Directly visualizing the trajectories of chemistry can unravel novel insights into the behavior of catalysts, gas phase reactions, photo-induced dynamics, and building blocks for quantum information processing. The ability of explicitly identifying, tracking, and tagging the exchange of matter, hence the annihilation and creation of new chemical species, can be best realized through a close coupling of theory and experiment. While the synchrotron-based characterization facilities propelled rapidly in its hardware, providing higher brightness, better resolution, and more precision, the software infrastructure is lagging. We developed DTCS (Digital Twin for Chemical Science) v.01, a central platform that faithfully mimics advanced instrumentations in Scientific User Facilities, by solving a variety of technical challenges in data acquisition, analysis, and model-driven interpretation. Rooted in physics and accelerated by AI, we validated this concept by direct comparison with precise experimental X-ray Photoelectron Spectroscopy (XPS) observations using a ubiquitous metal-water interfacial scenario, i.e., Ag/H2O as our main narrative. The DTCS v.01 input mirrors how the bench chemists work, with the output directly linked to the end station computer, thereby providing a user-friendly, knowledge-driven, and accessible user experience with mechanistic insights standardized in a way that are ready to be published, versioned, and transferred flexibly.

Qian, Jin↗
DOE OSTI2021

CFD modeling of pre-spark heat release in a boosted direct-injection spark-ignition engine

Accurate predictions of low-temperature heat release (LTHR) are critical for modeling auto-ignition processes in internal combustion engines. While LTHR is typically obscured by deflagration, extremely late ignition phasing can lead to LTHR prior to the spark, a behavior known as pre-spark heat release (PSHR). In this research, PSHR in a boosted direct-injection spark-ignition engine was studied using 3-D computational fluid dynamics (CFD) and detailed chemical kinetics. The turbulent combustion was modeled via a hybrid approach that incorporates the G-equation model for tracking the turbulent flame front, and the well-stirred reactor model with detailed chemistry for assessing the low-temperature reactions in unburnt gas. Simulations were conducted using Co-Optima alkylate and E30 fuels at operating conditions characterized by different PSHR intensities. The predicted in-cylinder pressure and heat release rate were found to agree well with experiments. It was found the estimate of previous-cycle trapped residuals is of utmost importance for capturing PSHR correctly. A simulation best practice was developed which keeps the detailed chemistry solver active throughout the entire simulation, allowing to track the evolution of intermediate species from one cycle to the next. Following the validation, the dynamics of PSHR were analyzed in detail employing the pressure-temperature (P-T) trajectory framework. It was shown that PSHR correlated with the first-stage ignition delay of the fuel, hence showing close relation to the in-cylinder P-T trajectory and the chemical kinetics. Besides, it was indicated that LTHR is a self-limiting process that has the effect of attenuating the thermal stratification in the combustion chamber. Furthermore, it was observed the occurrence of PSHR caused the P-T trajectory of end-gas to overlap with the negative temperature coefficient region of the fuel’s ignition-delay maps. This effect was more significant in the fuel-rich regions where engine knock tendency would be generally higher, with potential implications on knock control and mitigation.

42 ENGINEERING↗
DOE OSTI2021

Calorimetric classification of track-like signatures in liquid argon TPCs using MicroBooNE data

The MicroBooNE liquid argon time projection chamber located at Fermilab is a neutrino experiment dedicated to the study of short-baseline oscillations, the measurements of neutrino cross sections in liquid argon, and to the research and development of this novel detector technology. Accurate and precise measurements of calorimetry are essential to the event reconstruction and are achieved by leveraging the TPC to measure deposited energy per unit length along the particle trajectory, with mm resolution. We describe the non-uniform calorimetric reconstruction performance in the detector, showing dependence on the angle of the particle trajectory. Such non-uniform reconstruction directly affects the performance of the particle identification algorithms which infer particle type from calorimetric measurements. This work presents a new particle identification method which accounts for and effectively addresses such non-uniformity. The newly developed method shows improved performance compared to previous algorithms, illustrated by a 93.7% proton selection efficiency and a 10% muon mis-identification rate, with a fairly loose selection of tracks performed on beam data. The performance is further demonstrated by identifying exclusive final states in ν μ CC interactions. While developed using MicroBooNE data and simulation, this method is easily applicable to future LArTPC experiments, such as SBND, ICARUS, and DUNE.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Nonresonant particle acceleration in strong turbulence: Comparison to kinetic and MHD simulations

Collisionless, magnetized turbulence offers a promising framework for the generation of nonthermal high-energy particles in various astrophysical sites. Yet, the detailed mechanism that governs particle acceleration has remained subject to debate. By means of 2D and 3D particle-in-cell, as well as 3D (incompressible) magnetohydrodynamic (MHD) simulations, we test here a recent model of nonresonant particle acceleration in strongly magnetized turbulence, which ascribes the energization of particles to their continuous interaction with the random velocity flow of the turbulence, in the spirit of the original Fermi model. To do so, we compare, for a large number of particles that were tracked in the simulations, the predicted and the observed histories of particles momenta. The predicted history is that derived from the model, after extracting from the simulations, at each point along the particle trajectory, the three force terms that control acceleration: the acceleration of the field line velocity projected along the field line direction, its shear projected along the same direction, and its transverse compressive part. Overall, we find a clear correlation between the model predictions and the numerical experiments, indicating that this nonresonant model can successfully account for the bulk of particle energization through Fermi-type processes in strongly magnetized turbulence. Additionally we also observe that the parallel shear contribution tends to dominate the physics of energization in the particle-in-cell simulations, while in the magnetohydrodynamic incompressible simulation, both the parallel shear and the transverse compressive term provide about equal contributions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

FPGA-based tracking for the CMS Level-1 trigger using the tracklet algorithm

The high instantaneous luminosities expected following the upgrade of the Large Hadron Collider (LHC) to the High-Luminosity LHC (HL-LHC) pose major experimental challenges for the CMS experiment. A central component to allow efficient operation under these conditions is the reconstruction of charged particle trajectories and their inclusion in the hardware based trigger system. There are many challenges involved in achieving this: a large input data rate of about 20–40 Tb/s; processing a new batch of input data every 25 ns, each consisting of about 15,000 precise position measurements and rough transverse momentum measurements of particles (“stubs”); performing the pattern recognition on these stubs to find the trajectories; and producing the list of trajectory parameters within 4 µs. Here, this paper describes a proposed solution to this problem, specifically, it presents a novel approach to pattern recognition and charged particle trajectory reconstruction using an all-FPGA solution. The results of an end-to-end demonstrator system, based on Xilinx Virtex-7 FPGAs, that meets timing and performance requirements are presented along with a further improved, optimized version of the algorithm together with its corresponding expected performance.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Seasonal variation of the surface cross-shelf exchange in the northern South China Sea: a Lagrangian perspective

Previous studies on cross-shelf exchange, predominantly adopted an Eulerian perspective, struggled to identify water sources and pathways. Using a high-resolution regional ocean modeling system (ROMS) and Lagrangian particle tracking, this study systematically investigates the seasonal variation and dynamics of surface cross-shelf exchange in the northern South China Sea (NSCS) from a Lagrangian perspective. Based on daily released 30-day drifter trajectories we identify the key pathways, source regions for surface cross-shelf exchange, revealing pronounced seasonal variability. Results show the surface cross-shelf exchange generally following monsoon-driven Ekman transport. However, local dynamics, especially topographic modulation, can outweigh the expected Ekman-driven transport, producing surface exchange patterns opposite to that predicted from the prevailing winds. Topographic effects vary across different scales. In the coastal waters of western Guangdong during winter, despite downwelling-favorable winds, the modulation of alongshore currents by island topography induces an eastward pressure gradient. This gradient, through geostrophic balance, drives offshore flows opposite to wind-driven Ekman onshore transport. Furthermore, the eastern widened shelf exhibits a distinct seasonal variation of cross-shelf exchange, with strong offshore transport (opposite to the direction of Ekman transport) in winter and exceedingly weak exchange in summer. Analysis of the underlying mechanisms reveals that this winter offshore transport is primarily attributed to geostrophic flows driven by surface pressure gradient that is jointly modulated by the Kuroshio intrusion and local widened shelf topography, and enhanced by cumulative submesoscale processes. In summer, a persistent and strong along-isobath jet acts as a dynamic barrier, effectively suppressing the exchange. These findings highlight the important role of topography in regulating surface material transport, and have important implications for predicting the advection and dispersion of plankton or oil spills over the continental shelf influenced by monsoon.

Hao, Dongliang↗
DOE OSTI2020

Model-Free Primal-Dual Methods for Network Optimization with Application to Real-Time Optimal Power Flow

This paper examines the problem of real-time optimization of networked systems and develops online algorithms that steer the system towards the optimal trajectory without explicit knowledge of the system model. The problem is modeled as a dynamic optimization problem with time-varying performance objectives and engineering constraints. The design of the algorithms leverages the online zero-order primal-dual projected-gradient method. In particular, the primal step that involves the gradient of the objective function (and hence requires a networked systems model) is replaced by its zero-order approximation with two function evaluations using a deterministic perturbation signal. The evaluations are performed using the measurements of the system output, hence giving rise to a feedback interconnection, with the optimization algorithm serving as a feedback controller. The paper provides some insights on the stability and tracking properties of this interconnection. Finally, the paper applies this methodology to a real-time optimal power flow problem in power systems, and shows its efficacy on the IEEE 37-node distribution test feeder for reference power tracking and voltage regulation.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2026

Single nucleotide variants drive evolutionary phage-host arms race in anaerobic carbon dioxide-converting microbiome

Microbial bioconversions are shaped by environmental perturbations and the adaptation of resident microbiomes. Prokaryotes coexist with bacteriophages, yet their coevolutionary trajectories remain underexplored. Here, we investigate the effects of a cultivation vessel leak on an anaerobic consortium performing carbon dioxide reduction. Using time-series shotgun metagenomic sequencing, we reconstruct microbial and viral genomes to track community shifts. We further apply single-nucleotide variant profiling and CRISPR array analysis to monitor viral microdiversity and host defense mechanisms. After bioaugmentation restores bioconversion efficiency, the consortium undergoes pronounced restructuring, with new dominant taxa emerging from the rare biosphere. We identify patterns consistent with phage predation selectively removing certain species, while others exhibit resilience to infection. This shift aligns with a widespread viral outbreak and a transient increased frequency of single nucleotide variants in bacterial CRISPR–Cas defense genes. Expansion of CRISPR spacers further supports that CRISPR-mediated processes influence microbial resilience. Concurrently, phages infecting resilient hosts exhibited adaptive evolution, marked by high genetic heterogeneity. Selective pressure varies across their genomes, targeting infectivity genes and protospacer-adjacent motifs. These findings highlight a dynamic evolutionary arms race driven by the selection of beneficial genetic variants, providing a mechanistic framework for multi-omics investigations, and informing biotechnological applications, including phage-based microbiome manipulation.

Ghiotto, G↗