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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

Crossing The Gap Using Variational Quantum Eigensolver: A Comparative Study

Within the evolving domain of quantum computational chemistry, the Variational Quantum Eigensolver (VQE) has been developed to explore not only the ground state but also the excited states of molecules. In this study, we compare the performance of Variational Quantum Deflation (VQD) and Subspace-Search Variational Quantum Eigensolver (SSVQE) methods in determining the low-lying excited states of $LiH$. Our investigation reveals that while VQD exhibits a slight advantage in accuracy, SSVQE stands out for its efficiency, allowing the determination of all low-lying excited states through a single parameter optimization procedure. We further evaluate the effectiveness of optimizers, including Gradient Descent (GD), Quantum Natural Gradient (QNG), and Adam optimizer, in obtaining $LiH$'s first excited state, with the Adam optimizer demonstrating superior efficiency in requiring the fewest iterations. Moreover, we propose a novel approach combining Folded Spectrum VQE (FS-VQE) with either VQD or SSVQE, enabling the exploration of highly excited states. We test the new approaches for finding all three $H_4$'s excited states. Folded Spectrum SSVQE (FS-SSVQE) can find all three highly excited states near $-1.0$ Ha with only one optimizing procedure, but the procedure converges slowly. In contrast, although Folded spectrum VQD (FS-VQD) gets highly excited states with individual optimizing procedures, the optimizing procedure converges faster.

Chen, I-Chi↗
DOE OSTI2024

ARM shortwave spectrometers to study the clear-cloud transition zone and mixing processes

The proposed research is a collaborative effort between NASA/Goddard Space Flight Center and the Hebrew University of Jerusalem. While the NASA team focused on analyzing ground-based hyper-spectral radiance observations to understand cloud edge properties and their connection to mixing processes, the Hebrew University team tackled the problem through cloud modeling activities. By approximating the shortwave spectra in the cloud-clear transition zone as a linear combination of purely clear and purely cloudy spectra we can characterize the variations of cloud optical thickness and cloud droplet effective radius in the transition zone. When applying this method to the measurements of a ground-based shortwave spectroradiometer at the ARM’s SGP site, representing continental conditions, and MAGIC field campaign between Log Angeles, California and Honolulu, Hawaii, representing maritime scenarios, we found that cloud optical depth consistently decreases in both cases, but droplet size decreases much more substantially for the continental regime, suggesting different mixing processes for the continental and maritime conditions. The investigation and measurements of radiation clouds were coupled with a unique cloud modeling. A novel spectral bin microphysics was developed and implemented to the System of Atmospheric Modeling (SAM). In order to resolve cloud transition zones with high spatial gradients of microphysical variables a unique high resolution (10 m) was used in simulations. The model calculates droplet size distributions in each grid point. The model output was transferred to the NASA/GSFC team for utilization in radiative calculations and testing of both radiative algorithm and model representation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Anisotropic Flow in Fixed-Target 208 Pb + 20 Ne Collisions as a Probe of Quark-Gluon Plasma

The System for Measuring Overlap with Gas (SMOG2) at the LHCb detector enables the study of fixed-target ion-ion collisions at relativistic energies ($\sqrt{𝑠_{NN}}$ ∼ 100 GeV in the center of mass). Here, with input from ab initio calculations of the structure of 16 O and 20 Ne , we compute 3+1⁢D hydrodynamic predictions for the anisotropic flow of Pb+Ne and Pb+O collisions to be tested with upcoming LHCb data. This will allow the detailed study of quark-gluon plasma formation as well as experimental tests of the predicted nuclear shapes. Elliptic flow (𝑣 2 ) in Pb + Ne collisions is greatly enhanced compared to the Pb + O baseline due to the shape of 20 Ne , which is deformed in a bowling-pin geometry. Owing to the large 208 Pb radius, this effect is seen in a broad centrality range, a unique feature of this collision configuration. Larger elliptic flow further enhances the quadrangular flow (𝑣 4 ) of Pb + Ne collisions via nonlinear coupling, and impacts the sign of the kurtosis of the elliptic flow vector distribution (𝑐 2 ⁡{4}). Exploiting the shape of 20 Ne proves thus an ideal method to investigate the formation of quark-gluon plasma in fixed-target experiments at LHCb, and demonstrates the power of System for Measuring Overlap with Gas as a tool to image nuclear ground states.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

New Measurements of the Lyα Forest Continuum and Effective Optical Depth with LyCAN and DESI Y1 Data

Abstract We present the Ly α Continuum Analysis Network (LyCAN), a convolutional neural network that predicts the unabsorbed quasar continuum within the rest-frame wavelength range of 1040–1600 Å based on the red side of the Ly α emission line (1216–1600 Å). We developed synthetic spectra based on a Gaussian mixture model representation of nonnegative matrix factorization (NMF) coefficients. These coefficients were derived from high-resolution, low-redshift ( z < 0.2) Hubble Space Telescope/Cosmic Origins Spectrograph (COS) quasar spectra. We supplemented this COS-based synthetic sample with an equal number of DESI Year 5 mock spectra. LyCAN performs extremely well on testing sets, achieving a median error in the forest region of 1.5% on the DESI mock sample, 2.0% on the COS-based synthetic sample, and 4.1% on the original COS spectra. LyCAN outperforms principal component analysis (PCA) and NMF-based prediction methods using the same training set by 40% or more. We predict the intrinsic continua of 83,635 DESI Year 1 spectra in the redshift range of 2.1 ≤ z ≤ 4.2 and perform an absolute measurement of the evolution of the effective optical depth. This is the largest sample employed to measure the optical depth evolution to date. We fit a power law of the form τ ( z ) = τ 0 ( 1 + z ) γ to our measurements and find τ 0 = (2.46 ± 0.14) × 10 −3 and γ = 3.62 ± 0.04. Our results show particular agreement with high-resolution, ground-based observations around z = 2, indicating that LyCAN is able to predict the quasar continuum in the forest region with only spectral information outside the forest.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Conformable, Composite Tank for Liquid Hydrogen Storage in Heavy-duty Ground Transportation

Raytheon Technologies Research Center (RTRC), with its partners, Argonne National Labs and University of Dayton Research Institute proposed to design and manufacture a conformable composite tank prototype to store liquid Hydrogen (LH2) for heavy-duty truck applications. A dual-wall tank concept was proposed where an outer shell covers and protects an inner pressure vessel that stores liquid hydrogen. The inner pressure vessel is liner-less and designed with a conformable concept, derived from prior RTRC ARPA-E program where multiple vessels are coalesced into one, maximizing space utilization and reducing surface area for heat leak. The gap between the dual wall is evacuated of air pressure, and filled with multi-layer insulation to minimize radiative heat transfer. Fiber reinforced composites were proposed for light-weighting and conformable shape manufacture. To minimize LH2 leakage, carbon nanotubes-infused composites were proposed, in addition to use of thin plies. The project was divided into two 18-month budget periods (BP), BP1 and BP2, separated by a Go/No-Go gate review. The high-level goal for BP1 was to demonstrate the feasibility of the overall approach, the tank design, material selection, and manufacturing methodology, build and test a prototype tank; and the goal for BP2 was to design and manufacture a conformal tank per DOE requirements (minimum 20 kg of LH2) and perform a successful test of the tank. The program was terminated about two-thirds of the way through BP1. The outcome of this program would have permitted long-haul trucks and construction vehicles to use liquid Hydrogen, reducing the emission of green-house gases. This technology is applicable to other transportation sectors as well.

08 HYDROGEN↗
DOE OSTI2026

From natural language to control signals: a conceptual framework for semantic channel finding in complex experimental infrastructure

Modern experimental platforms such as particle accelerators, fusion devices, telescopes, and industrial process control systems expose tens to hundreds of thousands of control and diagnostic channels, accumulated over decades of hardware evolution. Operators and AI systems alike depend on informal expert knowledge, inconsistent naming conventions, and scattered documentation to locate the signals required for monitoring, troubleshooting, and automated control, creating a persistent bottleneck for reliability, scalability, and emerging language-model-driven interfaces. We formalize semantic channel finding, the task of mapping natural-language intent to concrete control-system signals, as a general problem in complex experimental infrastructure, and introduce a four-paradigm conceptual framework to guide architecture selection based on facility-specific data regimes. The paradigms span (i) direct in-context lookup over small, curated channel dictionaries, (ii) constrained hierarchical navigation through structured trees, (iii) interactive agent exploration using iterative reasoning and tool-based database queries, and (iv) ontology-grounded semantic search that decouples channel meaning from facility-specific naming conventions. We demonstrate the practical feasibility of each paradigm through proof-of-concept implementations at four operational facilities spanning two orders of magnitude in scale: from compact free-electron lasers to large synchrotron light sources, operating under diverse control-system architectures ranging from clean hierarchical naming schemes to legacy environments with decades of heterogeneous conventions. Where evaluated against expert-curated operational queries, these instantiations achieve 90%–97% accuracy, validating the framework’s applicability across real-world deployment scenarios. To accelerate adoption across the broader scientific and industrial control-system community, we release open-source, plug-and-play implementations of all three interactive paradigms-direct lookup, hierarchical navigation, and middle-layer exploration-within the Osprey framework, together with tools for channel database generation, interactive testing, and minimal-configuration deployment. This work establishes semantic channel finding as a foundational capability for human-centric and agentic AI interfaces at large-scale facilities, providing both a systematic framework for architecture design and practical resources to enable adoption without building custom infrastructure from scratch.

channel finding↗
DOE OSTI2024

Quantitative x-ray scattering of free molecules

Advances in x-ray free electron lasers have made ultrafast scattering a powerful method for investigating molecular reaction kinetics and dynamics. Accurate measurement of the ground-state, static scattering signals of the reacting molecules is pivotal for these pump-probe x-ray scattering experiments as they are the cornerstone for interpreting the observed structural dynamics. Here, this article presents a data calibration procedure, designed for gas-phase x-ray scattering experiments conducted at the Linac Coherent Light Source x-ray Free-Electron Laser at SLAC National Accelerator Laboratory, that makes it possible to derive a quantitative dependence of the scattering signal on the scattering vector. A self-calibration algorithm that optimizes the detector position without reference to a computed pattern is introduced. Angle-of-scattering corrections that account for several small experimental non-idealities are reported. Their implementation leads to near quantitative agreement with theoretical scattering patterns calculated with ab-initio methods as illustrated for two x-ray photon energies and several molecular test systems.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

A Roadmap for a Lightning Modeling Grand Challenge

This document is a roadmap for building an interconnected model of the physical processes that produce a lightning discharge, and its observable optical and radio signals. We call this a Lightning Modeling Grand Challenge, recognizing that significant effort and coordination of human and financial resources is required to realize the capability. The roadmap serves to outline the coordination of resources necessary to enable stitching together existing knowledge and model components to make a lightning prediction, and to test these predictions with observations. Such a capability does not currently exist. The roadmap is motivated not only by a spirit of scientific inquiry, but by practical challenges faced by US Federal and societal stakeholders. Advancements in lightning observations have outpaced our tests of integrated understanding, leaving many stakeholders unsure how to design their missions to properly detect and discriminate lightning, and unsure how to apply the sometimes-disagreeing lightning signals from diverse instruments. The time is right to connect existing theories and models to support stakeholders in understanding the signals they observe, for needs as diverse as climate monitoring, national security, weather forecasting, public safety, and protection of natural and built environments. The roadmap’s two main technical sections describe the components of a linked physical model, followed by a description of models of lightning signals and sensors that are driven by outputs from the physical model. The goal is to predict the time-varying physical properties of lightning that are self-consistent with the thunderstorm’s structure and dynamics. These lightning signals then propagate through the storm, with realistic dispersion and attenuation, to receivers on the ground or in space. At a high level, the model begins with weather (cloud) model output, including explicit prediction of the electrification of cloud particles. The cloud’s electrical structure drives a model of lightning physics, from initiation, through channel development, and discharges along those channels. Key lightning parameters, such as the temperature and currents in the channel, and their space and time distribution, are then used to produce optical and electromagnetic signal sources that propagate to modeled receivers. This architecture therefore generates a dataset suitable for comparison to existing and envisioned observing systems. The need for additional measurements and field campaigns to support model development is described. In each model sub-component, inputs, outputs, uncertainties, evaluation methods, and next steps are summarized, interleaved with references to the scientific literature. Identifying boundaries between the model sub-components aids in segmenting an integrated, complex model into practical work packages and system sub-components, allowing a diverse team to contribute and maintain the system. We estimate that at least five years of effort and a $\$$10M initial investment is necessary to make a significant step forward. Mechanisms to facilitate community coordination, including annual workshops and open-source code repositories, are described.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Modeling of H2 Dispersion at ARIES

Hydrogen is a versatile and clean energy carrier that can be produced from various renewable sources such as wind, solar, and hydropower and help decarbonize electricity grids, industry, and transportation. Using the Hydrogen Research Facility under Advanced Research on Integrated Energy Systems (ARIES) at the National Renewable Energy Laboratory's (NREL) Flatirons campus as a test bench, the study examines the feasibility, useability, and value of using computational fluid dynamics (CFD) techniques to model hydrogen dispersion. The ARIES facility was chosen because controlled hydrogen releases can be performed at a rate of 27 kg-H2/hr. Site-specific atmospheric and weather condition data such as wind speed and temperature were used as inputs to the model. The results show statistical distributions and ranges of hydrogen concentrations at locations throughout the domain. Wind conditions are found to significantly impact the release behavior, including the hydrogen cloud's direction and concentrations. At low wind speeds (below 1 mph), hydrogen forms a cloud and at higher wind speeds (> 2-4 mph) hydrogen plume stretches in the direction of wind momentum. From >100 simulations for ARIES site-specific conditions, statistical quantities combined with a clustering algorithm were used to propose sensor location at various elevations from ground.

dispersion↗
DOE OSTI2026

Data for Yield from Iowa’s first commercial miscanthus fields: implications of spatial variability for productivity and sustainability beyond research plots

This dataset contains biomass yield measurements and associated vegetation index data collected from commercial Miscanthus × giganteus fields in eastern Iowa during the 2022–2023 growing seasons. The data support the analyses presented in the article: “Yield From Iowa's First Commercial Miscanthus Fields: Implications of Spatial Variability for Productivity and Sustainability Beyond Research Plots.” We collected 105 ground-truth biomass samples from four mature commercial fields (>4 years old) covering 92.81 ha. Samples were taken from 3 m² quadrats that were hand-harvested in alignment with commercial harvest timing. Stem biomass (excluding leaves) was weighed, moisture-corrected, and converted to dry-matter yield expressed in Mg DM ha⁻¹. Sampling locations were selected to capture spatial variability visible in aerial imagery and were recorded using RTK GPS. Each biomass observation was paired with vegetation indices derived from high-resolution PlanetScope satellite imagery (3 m resolution). Images were acquired throughout the growing season, and indices were calculated to evaluate their ability to predict end-of-season biomass yield. Statistical and machine learning approaches were used to identify key predictors, and a linear regression model based on end-of-July Green Normalized Difference Vegetation Index (GNDVI) was developed and evaluated. This repository includes the data used in that modeling workflow. Management practices, economic data, full imagery time series, and additional methodological details are described in the associated publication and are not included here. The dataset consists of three comma-separated value (CSV) files: 1. Combine_Groundtruth_Yield_VI_22_23.csv This file contains ground-truth biomass yield measurements and associated key vegetation index values collected during the 2022 and 2023 growing seasons. Rows: 105 observations Columns: Year — Year of observation (2022 or 2023) Field — Field location identifier Sample_number — Unique sample identifier GNDVI_End_Jul — Green Normalized Difference Vegetation Index calculated at end of July GNDVI_End_Aug — Green Normalized Difference Vegetation Index calculated at end of August NDRE_End_Aug — Normalized Difference Red Edge index calculated at end of August Biomass_Stem_Yield_MgDM/ha — Measured stem biomass yield (megagrams dry matter per hectare) 2. trainData_GNDVI.csv This file contains the subset of observations used to train the predictive relationship between July GNDVI and biomass yield. Rows: 76 observations Columns: Unnamed: 0 — Row index retained from the original data processing workflow GNDVI_End_Jul — GNDVI at end of July Stem_Yield_MgDM/ha — Observed stem biomass yield (Mg DM ha⁻¹) 3. testData_GNDVI.csv This file contains the test dataset used to evaluate model performance. Rows: 29 observations Columns: Unnamed: 0 — Row index retained from the original data processing workflow GNDVI_End_Jul — GNDVI at end of July Predicted_Yield_MgDM/ha — Model-predicted stem biomass yield (Mg DM ha⁻¹) Observed_Yield_MgDM/ha — Measured stem biomass yield (Mg DM ha⁻¹)

Potential yield, yield gap, in-field management, y↗
DOE OSTI2025

Full‐Waveform Simulation of Infrasound Propagation in the Atmosphere: A Case Study of the 2023 April 20 SpaceX Starship Explosion

Infrasound, low‐frequency sound below 20 Hz, has been a key technology to monitor explosion events in the atmosphere. The International Monitoring System (IMS) of the Comprehensive Nuclear‐Test‐Ban Treaty Organization provides the means for continuous monitoring of infrasonic events worldwide. Infrasonic techniques for event location and size estimation can also complement other observational techniques for the detection and characterization of the entry of asteroids or large meteoroids. In this study, we describe the detection capability of IMS infrasound stations for an explosive event in the middle of the atmosphere. Full‐waveform simulations are performed with the specification of atmospheric conditions and incorporated into the event location and explosion yield estimation. We applied it to the 2023 April 20 SpaceX Starship explosion at 29 km altitude. Starship is a super heavy‐lift space vehicle constructed by SpaceX and known as the largest and most powerful rocket ever built. The Starship explosion created huge pressure disturbances in the atmosphere, and its infrasound was detected by the IMS arrays in North America between 2000 and 4000 km. Independent observational data and available ground‐truth information provide a rare opportunity to evaluate the monitoring capability of the IMS network for elevated sources in the atmosphere. We also demonstrate the capability of full‐waveform simulation for infrasound wavefield characterization and prediction to improve event location and yield estimation.

Geosciences↗
DOE OSTI2024

The impact of cloud microphysics and ice nucleation on Southern Ocean clouds assessed with single-column modeling and instrument simulators

Abstract. Supercooled liquid clouds are common at higher latitudes (especially over the Southern Ocean) and are critical for constraining climate projections. We take advantage of the Macquarie Island Cloud and Radiation Experiment (MICRE) to perform an analysis of observed and simulated cloud processes over the Southern Ocean in a region and season dominated by supercooled liquid clouds. Using a single-column version of the European Centre for Medium-Range Weather Forecasts (ECMWF) Integrated Forecast System (IFS), we compare two different cloud microphysical schemes to ground-based observations of cloud, precipitation, and radiation over a 2.5-month period (1 January–17 March 2017). Both schemes are able to reproduce aspects of the cloud and radiation observations during MICRE to within the uncertainty of the data when the thermodynamic profile is prescribed with relaxation. There are differences in water mass and representation of reflectivity between the schemes. A sensitivity study of the cloud microphysics schemes, one a bulk one-moment scheme and the other a two-moment scheme with prediction of mass and number, indicates that several key processes create differences between the schemes. Surface radiative fluxes and total water path are highly sensitive to the formation and fall speed of precipitation. The prediction of hydrometeor number with the two-moment scheme yields a better comparison with observed reflectivity and radiative fluxes, despite predicting higher liquid water contents than observed. With the two-moment scheme, we are also able to test the sensitivity of the results to the input of liquid cloud condensation nuclei (CCN) and ice nuclei (IN). The cloud properties and resulting radiative effects are found to be sensitive to the CCN and IN concentrations. More CCN and IN increase liquid and ice water paths, respectively. Thus, both the dynamic environment and aerosols, integrated through the cloud microphysics, are important for properly representing Southern Ocean cloud radiative effects.

58 GEOSCIENCES↗
DOE OSTI2026

Excited-state uncertainties in lattice-QCD calculations of multi-hadron systems

Excited-state effects lead to hard-to-quantify systematic uncertainties in lattice quantum chromodynamics (LQCD) spectroscopy calculations when computationally accessible imaginary times are smaller than inverse excitation gaps, as often arises for multi-hadron systems with signal-to-noise problems. Lanczos residual bounds address this by providing two-sided constraints on energies that do not require assumptions beyond Hermiticity, but often give very conservative systematic uncertainty estimates. Here, a more-constraining set of gap bounds is introduced for hadron spectroscopy. These bounds provide tighter constraints whose validity requires an explicit assumption about an energy gap. Exactly solvable lattice field theory correlators are used to test the utility of residual and gap bounds at finite and infinite statistics. Two-sided bounds and other analysis methods are then applied to a high-statistics LQCD calculation of nucleon-nucleon scattering at $m_π\sim 800$ MeV. Generalized eigenvalue problem (GEVP) and Lanczos energy estimators are compatible when applied to the same correlator data, but analyses including different interpolating operators show statistically significant inconsistencies. However, two-sided bounds from all operators are consistent. Under the assumption that the number of energy levels below $NΔ$ and $ΔΔ$ thresholds is the same as for non-interacting nucleons, gap bounds are sufficient to constrain nucleon-nucleon scattering amplitudes at phenomenologically relevant precision. Lanczos methods further reveal that energy-eigenstate estimates from previously studied asymmetric correlators have not converged over accessible imaginary times. Nevertheless, data-driven examples demonstrate why assumptions are required to draw conclusions about the natures of two-nucleon ground states at these masses.

Detmold, William [MIT, Cambridge, CTP]↗
DOE OSTI2026

Thermodynamics and its prediction and CALPHAD modeling: Review, state of the art, and perspectives

Thermodynamics is a science concerning the state of a system, whether it is stable, metastable, or unstable, when interacting with its surroundings. The combined law of thermodynamics derived by Gibbs about 150 years ago laid the foundation of thermodynamics. In Gibbs combined law, the entropy production due to internal processes was not included, and the 2nd law was thus practically removed from the Gibbs combined law, so it is only applicable to systems under equilibrium, thus commonly termed as equilibrium or Gibbs thermodynamics. Gibbs further derived the classical statistical thermodynamics in terms of the probability of configurations in a system in the later 1800's and early 1900's. With the quantum mechanics (QM) developed in 1920's, the QM-based statistical thermodynamics was established and connected to classical statistical thermodynamics at the classical limit as shown by Landau in the 1940's. In 1960's the development of density functional theory (DFT) by Kohn and co-workers enabled the QM prediction of properties of the ground state of a system. On the other hand, the entropy production due to internal processes in non-equilibrium systems was studied separately by Onsager in 1930's and Prigogine and co-workers in the 1950's. In 1960's to 1970's the digitization of thermodynamics was developed by Kaufman in the framework of the CALculation of PHAse Diagrams (CALPHAD) modeling of individual phases with internal degrees of freedom. CALPHAD modeling of thermodynamics and atomic transport properties has enabled computational design of complex materials in the last 50 years. Our recently termed zentropy theory integrates DFT and statistical mechanics through the replacement of the internal energy of each individual configuration by its DFT-predicted free energy. The zentropy theory is capable of accurately predicting the free energy of individual phases, transition temperatures and properties of magnetic and ferroelectric materials with free energies of individual configurations solely from DFT-based calculations and without fitting parameters, and is being tested for other phenomena including superconductivity, quantum criticality, and black holes. Those predictions include the singularity at critical points with divergence of physical properties, negative thermal expansion, and the strongly correlated physics. Furthermore, those individual configurations may thus be considered as the genomic building blocks of individual phases in the spirit of the materials genome®. This has the potential to shift the paradigm of CALPHAD modeling from being heavily dependent on experimental inputs to becoming fully predictive with inputs solely from DFT-based calculations and machine learning models built on those calculations and existing experimental data through newly developed and future open-source tools. Furthermore, through the combined law of thermodynamics including the internal entropy production, it is shown that the kinetic coefficient matrix of independent internal processes is diagonal with respect to the conjugate potentials in the combined law, and the cross phenomena that the phenomenological Onsager flux and reciprocal relationships are due to the dependence of the conjugate potential of a molar quantity on nonconjugate molar quantities and other potentials, which can be predicted by the zentropy theory and CALPHAD modeling.

42 ENGINEERING↗
DOE OSTI2024

A novel methodology for gamma-ray spectra dataset procurement over varying standoff distances and source activities

The adoption of machine learning approaches for gamma-ray spectroscopy has received considerable attention in the literature. Many studies have investigated the deployment of various algorithm architectures to a specific task. However, little attention has been afforded to the development of the datasets leveraged to train the models. Such training datasets typically span a set of environmental or detector parameters to encompass a problem space of interest to a user. Variations in these measurement parameters will also induce fluctuations in the detector response, including expected pile-up and ground scatter effects. Fundamental to this work is the understanding that 1) the underlying spectral shape varies as the measurement parameters change and 2) the statistical uncertainties associated with two spectra impact their level of similarity. While previous studies attribute some arbitrary discretization to the measurement parameters for the generation of their synthetic training data, this work introduces a principled methodology for efficient spectral-based discretization of a problem space. A signal-to-noise ratio (SNR) respective spectral comparison measure and a Gaussian Process Regression (GPR) model are used to predict the spectral similarity across a range of measurement parameters. This innovative approach effectively showcased its capability by dividing a problem space, ranging from 5 cm to 100 cm standoff distances and 5 μCi–100 μCi of 137 Cs, into three unique combinations of measurement parameters. The findings from this work will aid in creating more robust datasets, which incorporate many possible measurement scenarios, reduce the number of required experimental test set measurements, and possibly enable experimental training data collection for gamma-ray spectroscopy.

data science↗
DOE OSTI2025

Pion-nucleon scattering in baryon chiral perturbation theory combined with the 1/𝑁 𝑐 expansion

This work implements the combined baryon chiral perturbation theory (BChPT) and 1/𝑁 𝑐 expansions for pion-nucleon elastic scattering. The effective theory is based on the baryon sector dynamical spin-flavor 𝑆⁢𝑈⁡(4) symmetry emergent in the large 𝑁 𝑐 limit, whose breaking is controlled by the 1/𝑁 𝑐 expansion. The noncommutativity of the chiral and 1/𝑁 𝑐 expansions in unitarity corrections (loops) requires a linking of both expansions. As it was shown in the case of baryon masses and currents, the natural linking is the 𝜉 expansion, in which 𝒪⁡(𝑝) = 𝒪⁡(1/𝑁 𝑐 ) = 𝒪⁡(𝜉). The spin-flavor symmetry requires that the ground state baryons span an 𝑆⁢𝑈⁡(4) symmetric irreducible representation which implies that in particular 𝑁 and Δ are active degrees of freedom in the effective theory. The scattering amplitude is expanded to the next-to-next-to leading order in the 𝜉 expansion, corresponding to the one-loop contributions with the leading-order Lagrangian. The results are given for generic 𝑁 𝑐 in order to demonstrate the consistency of the framework. The spin-flavor symmetry plays a central role in maintaining the consistency of the effective theory with respect to the 1/𝑁 𝑐 expansion. This consistency manifests itself in an improvement in the convergence of the low energy expansion with respect to the case of the ordinary BChPT without an explicit dynamical Δ, which is known to be inconsistent with the constraints of 𝑁 𝑐 scaling. Fits to the 𝜋⁢𝑁 → 𝜋⁢𝑁, 𝑆, 𝑃, and 𝐷 partial wave amplitudes from the SAID data base are finally used to test the framework and to determine the energy range of its applicability.

Jayakodige, D. [Hampton Univ., Hampton, VA (United↗
DOE OSTI2026

Sub-Doppler Cooling of a Trapped Ion in a Phase-Stable Polarization Gradient

Trapped ions provide a highly controlled platform for quantum sensors, clocks, simulators, and computers, all of which depend on cooling ions close to their motional ground state. Existing methods like Doppler, resolved sideband, and dark resonance cooling balance trade-offs between the final temperature and cooling rate. A traveling polarization gradient has been shown to cool multiple modes quickly and in parallel, but utilizing a stable polarization gradient can achieve lower ion energies, while also allowing tailorable light-matter interactions in the sub-wavelength regime. In this Letter, we demonstrate cooling of a trapped ion below the Doppler limit using a phase-stable polarization gradient created using trap-integrated photonic devices. At an axial frequency of 2⁢𝜋×1.45 MHz we achieve ⟨𝑛⟩=1.56±0.07 in 150 μ⁢s and cooling rates of ∼0.3 quanta/μ⁢s. Here, we examine ion dynamics under different polarization gradient phases, detunings, and intensities, showing reasonable agreement between experimental results and a multilevel model. Cooling is fast and power efficient, with lower average motional Fock state occupation when compared to simulated operation under the corresponding running wave configuration. Our results demonstrate a well-controlled test bed for studying the dynamics of multilevel atomic systems in a phase-stable polarization gradient.

Atom & ion cooling↗
DOE OSTI2025

Deep Learning–Assisted Multiobjective Optimization of Geological CO 2 Storage Performance under Geomechanical Risks

In geological CO 2 storage, designing the optimal well control strategy for CO 2 injection to maximize CO 2 storage while minimizing the associated geomechanical risks is not trivial. This challenge arises due to pressure buildup, CO 2 plume migration, the highly nonlinear nature of geomechanical responses to rock-fluid interaction, and the high computational cost associated with coupled flow and geomechanics simulations. In this paper, we introduce a novel optimization framework to address these challenges. The optimization problem is formulated as follows: maximize total CO 2 storage while minimizing geomechanical risks by adjusting the injection schedules within bounded constraints. The geomechanical risks are primarily driven by injection-induced pressure build-up, which is characterized by ground displacement and the induced microseismicity. We used the Fourier neural operator (FNO)-based deep learning model to construct surrogate models, replacing the time-consuming coupled flow and geomechanics simulations for evaluating the aforementioned objective functions. The developed surrogate models have been incorporated into a multiobjective optimization framework through a genetic algorithm to reduce the computational burden. The proposed optimization framework reduces the computational cost from approximately 2,400 hours, when using objective function evaluations based on physics-based simulations, to around 20 minutes. A set of Pareto-optimal solutions of the proposed workflow yields nontrivial optimal decisions, reducing the microseismicity potential and the vertical displacement. This Pareto front highlights the optimal trade-offs between CO 2 storage amount, safety, and ground displacement, emphasizing the need for careful optimization and management of injection strategies to achieve a balanced outcome. The novelty of this work is twofold. First, we demonstrate the importance of incorporating the minimization of the geomechanical risks as objective functions into the CO 2 storage optimization workflow to mitigate the potential risk of induced microseismicity and ground displacement. Second, we leverage the FNO-based surrogate models to optimize a real-field CO 2 storage operation.

42 ENGINEERING↗