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DOE OSTI2021

Cloud-Feedback Model Intercomparison Project: Tier 2 Simulations (Final Report)

The University of Miami (Subcontractor)’s Research Scientist James Benedict (with oversight by PI Amy Clement) was tasked with producing global climate model simulations as part of the Cloud-Feedback Model Intercomparison Project (CFMIP) Tier 2 protocol, managing the output of these simulations, providing assistance (as requested) to staff at Lawrence Livermore National Lab (LLNL) regarding model output and setup, and meeting with LLNL scientists and team members to coordinate work on the project. The simulations represent an important contribution to the CFMIP data repository and will advance understanding of a wide range of critical cloud, circulation, and precipitation responses to climate change. The Subcontractor completed all proposed simulations, formatted the model output to be compliant with CFMIP protocols, and published the model data to the CFMIP repository. When requested, the Subcontractor provided assistance to LLNL for model output and configuration queries. Benedict and/or Clement also met in person or virtually 1-2 times per year with project scientists to coordinate work and review results.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

DOE Data Days (Q2 FY2022 Report)

During the FY22Q2 the DOE Data Days planning committee continued to work on the workshop agenda. The following are high-level accomplishments: • Selected four themes for poster and oral presentations to cover in the DOE Data Workshop • Developed a list of potential invited speakers, 1 per theme with an alternate as well • Adapted existing plans to accommodate a hybrid workshop instead of virtual including booking location • Sent out Save The Dates for the workshop • Sent out Call for Abstracts that are currently open.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

DOE ARM Future of LASSO Workshop Report

The U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) user facility held a two-day workshop at the National Science Foundation National Center for Atmospheric Research in Boulder, Colorado in November 2023 to discuss the history and future of the Large-Eddy Simulation (LES) ARM Symbiotic Simulation and Observation (LASSO) activity. LASSO is a suite of data products focused on supplementing ARM observations with high-resolution modeling. The workshop used a hybrid format with 15 invited, in-person attendees and 36 virtual attendees logging in for portions of the workshop. Many topics were covered at the workshop, with this report reflecting the ensuing discussion. Some topics discussed had clear conclusions while others require further thought, given the breadth of topics included in a short workshop.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Physics guided machine learning for multi-material decomposition of tissues from dual-energy CT scans of simulated breast models with calcifications

We introduce a physics guided data-driven method for image-based multi-material decomposition for dual-energy computed tomography (CT) scans. The method is demonstrated for CT scans of virtual human phantoms containing more than two types of tissues. The method is a physics-driven supervised learning technique. We take advantage of the mass attenuation coefficient of dense materials compared to that of muscle tissues to perform a preliminary extraction of the dense material from the images using unsupervised methods. We then perform supervised deep learning on the images processed by the extracted dense material to obtain the final multi-material tissue map. The method is demonstrated on simulated breast models with calcifications as the dense material placed amongst the muscle tissues. The physics-guided machine learning method accurately decomposes the various tissues from input images, achieving a normalized root-mean-squared error of 2.75%.

Gopalakrishnan Meena, Murali↗

DOE OSTI2024

Utilizing a Virtual Sodium-Cooled Fast Reactor Digital Twin to Aid in Diversion Pathway Analysis for International Safeguards Applications

We report digital twin technology has the potential to improve the effectiveness of international safeguards inspectors by providing a tool which can: first, perform an accurate diversion path analysis, identify their indicators, and required sensors to detect them; and second, monitor facilities in real-time using critical data streams that benefit from this safeguards-by-design approach. Safeguards inspectors are required to visit facilities and verify the nuclear material to ensure no diversion has taken place and detect misuse of the facility; however, this analysis and verification effort is time consuming, and with limited funding it is imperative that time spent at a nuclear facility is focused on key areas. A virtual digital twin of three prototypic sodium fast reactors was developed, where diversion and misuse scenarios were explored to determine how a digital twin could provide inspectors with an understanding of how proliferation may occur and where the most likely areas for proliferation would be. For each of the three reactors, an optimization algorithm was able to find core designs which would be difficult to detect via sensors alone; however, the use of a machine learning adapter provided by the digital twin was able to show general trends in where proliferation as likely to take place.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2014

Detection of ocean glint and ozone absorption using LCROSS Earth observations

The Lunar CRater Observation and Sensing Satellite (LCROSS) observed the distant Earth on three occasions in 2009. These data span a range of phase angles, including a rare crescent phase view. For each epoch, the satellite acquired near-infrared and mid-infrared full-disk images, and partial-disk spectra at 0.26-0.65 μm (λ/Δλ ∼ 500) and 1.17-2.48 μm (λ/Δλ ∼ 50). Spectra show strong absorption features due to water vapor and ozone, which is a biosignature gas. We perform a significant recalibration of the UV-visible spectra and provide the first comparison of high-resolution visible Earth spectra to the NASA Astrobiology Institute's Virtual Planetary Laboratory three-dimensional spectral Earth model. We find good agreement with the observations, reproducing the absolute brightness and dynamic range at all wavelengths for all observation epochs, thus validating the model to within the ∼10% data calibration uncertainty. Data-model comparisons reveal a strong ocean glint signature in the crescent phase data set, which is well matched by our model predictions throughout the observed wavelength range. This provides the first observational test of a technique that could be used to determine exoplanet habitability from disk-integrated observations at visible and near-infrared wavelengths, where the glint signal is strongest. We examine the detection of the ozone 255 nm Hartley and 400-700 nm Chappuis bands. While the Hartley band is the strongest ozone feature in Earth's spectrum, false positives for its detection could exist. Finally, we discuss the implications of these findings for future exoplanet characterization missions.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Spin-Controllable Dynamics in Defect-Engineered Carbon Nanotubes as Single Photon Emitters: Data-Driven Modeling and Computations

Quantum technologies, such as quantum computing and sensing, require efficient single-photon emission (SPE) sources that operate at room temperature in telecom wavelengths. While several materials can serve as SPE sources, no single platform meets all the criteria for efficiency, ambient operation, and scalability. Single-walled carbon nanotubes (SWCNTs) with covalently attached molecules offer a promising solution. Their SPE can be easily tuned via modifications of the SWCNT's diameter, chirality, and bonded molecules, enabling emission across near-IR to telecom wavelengths at ambient conditions. However, to fully realize the potential of SWCNTs and unlock their quantum capabilities, a deeper understanding of how structural defects from molecular adducts affect their emission and competing photoexcited processes is essential. To address this gap in our knowledge, this project combined quantum chemistry calculations with data-driven methods of cheminformatics (QSAR) and machine learning (ML). The developed computational approaches have provided several design strategies for covalent functionalization of SWCNTs to improve their optical response. The collaboration with Los Alamos National Lab (LANL) enabled direct comparison of computational and experimental data, facilitating method validation. This partnership was enhanced through access to LANL's Center for Integrated Nanotechnologies (CINT) utilizing User Facility Program and summer internships, which provided three NDSU graduate students with hands-on experience at LANL. The outcomes of this project included (1) Advancing the current stage of computational methods in accurate modeling of non-adiabatic spin-dependent photoexcited dynamics and its applicability to nanosystems consisting of thousands of atoms, realized as open-access codes linked to existing DFT-based software; (2) Establishing the relationship between the structure of adducts and SWCNTs and intrinsic excitonic and spin properties of defect states for guiding novel synthetic strategies and experimental probes of chemically functionalized SWCNTs as near-IR emitting materials; (3) Generating virtual libraries of hypothetical functionalized SWCNTs for virtual screening of their chemical structures and optical properties, leveraging new functionalities of SWCNTs; (4) Offering a unique experience for NDSU graduate students that prepared them for future scientific careers related to materials modeling and big data processing. These results were summarized in 12 published journal papers and 3 recently submitted papers. One of a key finding is that the position of defect sites on the SWCNT surface primarily drives the emission redshift (up to 100 meV), while the polarity of the defect-inducing molecules has a much smaller effect (~10 meV). However, the electron-donating or withdrawing properties of a molecule influence selecting reactivity of defect sites. These insights important for optimizing synthetic protocols for desired emissions in SWCNTs. We also revealed that the interaction between two defects at various positions on the SWCNT enhances the redshift and optical activity of states, favoring strong near-IR emission. This suggests that manipulations in defect concentrations is a promising strategy for controlling efficient emission. Mostly important, the defect position was found controllable by the spin states of photoexcited intermediates: Excited aromatic molecules form ortho defects with SWCNTs at their singlet states in the presence of oxygen, while oxygen-free conditions favor para defects via the triplet-state mechanism. Additionally, a heat-activated [2+2] cycloaddition reaction facilitates divalent defect formation with fewer bonding positions that narrows emission bands. These groundbreaking findings have been experimentally validated and significantly advance our understanding of defect chemistry in SWCNTs. Using a novel encoding technique and 3D-MoRSE descriptors, we developed highly accurate ML/QSAR models to predict both the 3D structure and optical properties of SWCNTs with chemical defects. This model enabled the creation of a virtual library of 125,556 structures, providing new insights into the relationship between SWCNT-defect structure and emission.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2015

Single and double spin asymmetries for deeply virtual Compton scattering measured with CLAS and a longitudinally polarized proton target

Not Available

Pisano, S.↗

DOE OSTI2024

Empowering Geothermal Research: The Geothermal Data Repository's New AI Research Assistant: Preprint

The Department of Energy's (DOE) Geothermal Data Repository (GDR) team has integrated a Large Language Model (LLM) with the metadata and supporting documents associated with GDR datasets to create an Artificially Intelligent (AI) research assistant. By leveraging work done to make GDR metadata machine-readable and an open-source LLM integration model called the Energy Language Model, developed by the National Renewable Energy Laboratory, AskGDR serves as a virtual research assistant to GDR users. It provides answers to a variety of user-provided questions using natural language processing and generative machine learning. Users can get answers to questions about specific datasets, including inquiries about the equipment, assumptions and methodologies used in the origination of the data; or more abstract questions, such as the applicability of data to specific research fields. AskGDR improves the discoverability of geothermal data by helping guide users to datasets beyond simple keyword searches. It enables users to find data based on properties of the data, discover information contained within supporting documents, and explore data from projects related to their research objectives.

access↗

DOE OSTI2025

Empowering Geothermal Research: The Geothermal Data Repository's New AI Research Assistant

access↗

DOE OSTI2024

Measurement of the 1-jettiness event shape observable in deep-inelastic electron-proton scattering at HERA

The H1 Collaboration reports the first measurement of the 1-jettiness event shape observable $τ^b_1$ in neutral-current deep-inelastic electron-proton scattering (DIS). The observable $τ^b_1$ is equivalent to a thrust observable defined in the Breit frame. The data sample was collected at the HERA ep collider in the years 2003–2007 with center-of-mass energy of $\sqrt{s}$ = 319 GeV, corresponding to an integrated luminosity of 351.1 pb -1 . Triple differential cross sections are provided as a function of $τ^b_1$, event virtuality $Q^2$, and inelasticity y, in the kinematic region $Q^2$ > 150 GeV 2 . Single differential cross section are provided as a function of $τ^b_1$ in a limited kinematic range. Double differential cross sections are measured, in contrast, integrated over $τ^b_1$ and represent the inclusive neutral-current DIS cross section measured as a function of $Q^2$ and y. The data are compared to a variety of predictions and include classical and modern Monte Carlo event generators, predictions in fixed-order perturbative QCD where calculations up to $\mathcal{O}$($α^3_s$) are available for $τ^b_1$ or inclusive DIS, and resummed predictions at next-to-leading logarithmic accuracy matched to fixed order predictions at $\mathcal{O}$($α^2_s$). These comparisons reveal sensitivity of the 1-jettiness observable to QCD parton shower and resummation effects, as well as the modeling of hadronization and fragmentation. Within their range of validity, the fixed-order predictions provide a good description of the data. Monte Carlo event generators are predictive over the full measured range and hence their underlying models and parameters can be constrained by comparing to the presented data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2018

Dispersion relation for hadronic light-by-light scattering: pion pole

Here, the pion-pole contribution to hadronic light-by-light scattering in the anomalous magnetic moment of the muon (g – 2) μ is fully determined by the doubly-virtual pion transition form factor. Although this crucial input quantity is, in principle, directly accessible in experiment, a complete measurement covering all kinematic regions relevant for (g –2) μ is not realistic in the foreseeable future. Here, we report in detail on a reconstruction from available data, both space- and time-like, using a dispersive representation that accounts for all the low-lying singularities, reproduces the correct high- and low-energy limits, and proves convenient for the evaluation of the (g – 2) μ loop integral. We concentrate on the systematics of the fit to e + e – → 3π data, which are key in constraining the isoscalar dependence, as well as the matching to the asymptotic limits. In particular, we provide a detailed account of the pion transition form factor at low energies in the time- and space-like region, including the error estimates underlying our final result for the pion-pole contribution, a π0–pole μ = 62.6 +3.0 –2.5 × 10 –11 , and demonstrate how forthcoming singly-virtual measurements will further reduce its uncertainty.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

BSEC flux towers: CSAT3B and TRH

The data were collected as part of the BSEC project, during the period from June 2025 to May 2026. Directory "broadway" contains data collected on a multi-level flux tower (US-BWf) in the Broadway East neighborhood (1808 North Patterson Park Ave., Baltimore City, MD 21213; LAT: 39o18'40.31'' N; LONG: 76o35'12.43'' W). At each of the four measurement heights (8.5 m, 11.1 m, 13.4 m, 15.9 m), a Campbell Scientific CSAT3B sonic anemometer was operated at 50 Hz to measure virtual temperature (tc) and three velocity components (u: 270 degrees; v: 180 degrees; w: vertical), and a RM Young temperature sensor (model 41382VC) was operated at 1 Hz inside a compact aspirated radiation shield (model 43502) to measure absolute temperature (T) and relative humidity (RH). Inside directory "broadway", directory "netcdf" contains data collected each day in 5-minute chunks that have been converted to NetCDF format (before quality checking), while "4hr" contains data arranged into 4-hour chunks (also in NetCDF format) that have been through basic quality checking steps (treating data points with nonzero diagnostic codes as missing data; fixing six or fewer consecutive missing data points using linear interpolation). Users are recommended to start with data in directory "4hr", while data in directory "netcdf" can be used for reference purposes.

Baltimore↗

DOE OSTI2020

Strong QCD Insights from Excited Nucleon Structure Studies with CLAS and CLAS12

Studies of the spectrum of hadrons and their structure in experiments with electromagnetic probes offer unique insight into many facets of the strong interaction in the regime of large quark-gluon running coupling, i.e. the regime of strong QCD. The experimental program within Hall B at Jefferson Laboratory based on data acquired with the CLAS spectrometer using electron and photon beams with energies up to 6 GeV has already considerably extended the scope of research in hadron physics in joint efforts between experiment and phenomenological data analysis. Impressive progress in relating the hadron structure observables inferred from the data to the strong QCD mechanisms underlying hadron mass generation has been achieved in the past decade. Furthermore, these results will be considerably extended with data from the experimental program with the new CLAS12 spectrometer that has begun data taking using electron beams with energies up to 11 GeV. With this extended kinematic reach the structure of nucleon resonances will be probed at the highest photon virtualities ever achieved in the studies of exclusive electroproduction, which will allow for the exploration of the distance scale where>98% of light hadron mass emerges from QCD in the transition of the strong interaction from the regime of quark-gluon confinement to perturbative QCD.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Phase transformation path in Aluminum under ramp compression; simulation and experimental study

Abstract We present a framework based on non-equilibrium molecular dynamics (NEMD) to reproduce the phase transformation event of Aluminum under ramp compression loading. The simulated stress-density response, virtual x-ray diffraction patterns, and structure analysis are compared against the previously observed experimental laser-driven ramp compression in-situ x-ray diffraction data. The NEMD simulations show the solid–solid phase transitions are consistent to experimental observations with a close-packed face-centered cubic (fcc) (111), hexagonal close-packed (hcp) structure (002), and body-centered cubic bcc (110) planes remaining parallel. The atomic-level analysis of NEMD simulations identifiy the exact phase transformation pathway happening via Bain transformation while the previous in situ x-ray diffraction data did not provide sufficient information for deducing the exact phase transformation path.

36 MATERIALS SCIENCE↗

DOE OSTI2022

XMM-Newton and SRG/eROSITA observations of the isolated neutron star candidate 4XMM J 022141.5-735632

We report the results of follow-up investigations of a possible new thermally emitting isolated neutron star (INS), 4XMM J022141.5-735632, using observations from XMM-Newton and Spectrum Roentgen Gamma (SRG) eROSITA. The analysis is complemented by Legacy Survey imaging in the optical and near-infrared wavelengths. The X-ray source, the first to be targeted by XMM-Newton in an effort to identify new INS candidates from the fourth generation of the XMM-Newton serendipitous source catalogue Data Release 9 (4XMM-DR9), shows a remarkably soft energy distribution and a lack of catalogued counterparts; the very high X-ray-to-optical flux ratio virtually excludes any other identification than an INS. Within current observational limits, no significant flux variation or change of spectral state is registered over nearly ten years. Future dedicated observations, particularly to search for pulsations, are crucial to shed further light on the nature of the X-ray source and relations to other Galactic neutron stars.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

Measurements of $ep \to e^\prime π^+n$ at W = 1.6 - 2.0 GeV and extraction of nucleon resonance electrocouplings at CLAS

Differential cross sections of the exclusive process $e p \to e^\prime \pi^+ n$ were measured with good precision in the range of the photon virtuality $Q^2 = 1.8 - 4.5$ GeV$^2$, and the invariant mass range of the $\pi^+ n$ final state W = 1.6 - 2.0 GeV using the CEBAF Large Acceptance Spectrometer. Data were collected with nearly complete coverage in the azimuthal and polar angles of the $n\pi^+$ center-of-mass system. More than 37,000 cross section points were measured. The contributions of the isospin $I = {1\over 2}$ resonances $N(1675){5\over 2}^-$, $N(1680){5\over 2}^+$ and $N(1710){1\over 2}^+$ were extracted at different values of $Q^2$ using a single-channel, energy-dependent resonance amplitude analysis. Two different approaches, the unitary isobar model and the fixed-$t$ dispersion relations, were employed in the analysis. We observe significant strength of the $N(1675){5\over 2}^-$ in the $A_{1/2}$ amplitude, which is in strong disagreement with quark models that predict both transverse amplitudes to be strongly suppressed. For the $N(1680){5\over 2}^+$ we observe a slow changeover from the dominance of the $A_{3/2}$ amplitude at the real photon point ($Q^2=0$) to a $Q^2$ where $A_{1/2}$ begins to dominate. The scalar amplitude $S_{1/2}$ drops rapidly with $Q^2$ consistent with quark model prediction. For the $N(1710){1\over 2}^+$ resonance our analysis shows significant strength for the $A_{1/2}$ amplitude at $Q^2 < 2.5$ GeV$^2$.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2014

Phase 1 Development Report for the SESSA Toolkit.

The Site Exploitation System for Situational Awareness ( SESSA ) tool kit , developed by Sandia National Laboratories (SNL) , is a comprehensive de cision support system for crime scene data acquisition and Sensitive Site Exploitation (SSE). SESSA is an outgrowth of another SNL developed decision support system , the Building R estoration Operations Optimization Model (BROOM), a hardware/software solution for data acquisition, data management, and data analysis. SESSA was designed to meet forensic crime scene needs as defined by the DoD's Military Criminal Investigation Organiza tion (MCIO) . SESSA is a very comprehensive toolki t with a considerable amount of database information managed through a Microsoft SQL (Structured Query Language) database engine, a Geographical Information System (GIS) engine that provides comprehensive m apping capabilities, as well as a an intuitive Graphical User Interface (GUI) . An electronic sketch pad module is included. The system also has the ability to efficiently generate necessary forms for forensic crime scene investigations (e.g., evidence submittal, laboratory requests, and scene notes). SESSA allows the user to capture photos on site, and can read and generate ba rcode labels that limit transcription errors. SESSA runs on PC computers running Windows 7, but is optimized for touch - screen tablet computers running Windows for ease of use at crime scenes and on SSE deployments. A prototype system for 3 - dimensional (3 D) mapping and measur e ments was also developed to complement the SESSA software. The mapping system employs a visual/ depth sensor that captures data to create 3D visualizations of an interior space and to make distance measurements with centimeter - level a ccuracy. Output of this 3D Model Builder module provides a virtual 3D %22walk - through%22 of a crime scene. The 3D mapping system is much less expensive and easier to use than competitive systems. This document covers the basic installation and operation of th e SESSA tool kit in order to give the user enough information to start using the tool kit . SESSA is currently a prototype system and this documentation covers the initial release of the tool kit . Funding for SESSA was provided by the Department of Defense (D oD), Assistant Secretary of Defense for Research and Engineering (ASD(R&E)) Rapid Fielding (RF) organization. The project was managed by the Defense Forensic Science Center (DFSC) , formerly known as the U.S. Army Criminal Investigation Laboratory (USACIL) . ACKNOWLEDGEMENTS The authors wish to acknowledge the funding support for the development of the Site Exploitation System for Situational Awareness (SESSA) toolkit from the Department of Defense (DoD), Assistant Secretary of Defense for Research and Engineering (ASD(R&E)) Rapid Fielding (RF) organization. The project was managed by the Defense Forensic Science Center (DFSC) , formerly known as the U.S. Army Criminal Investigation Laboratory (USACIL). Special thanks to Mr. Garold Warner, of DFSC, who served as the Project Manager. Individuals that worked on the design, functional attributes, algorithm development, system arc hitecture, and software programming include: Robert Knowlton, Brad Melton, Robert Anderson, and Wendy Amai.

Knowlton, Robert G.↗