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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Core performance predictions in projected SPARC first-campaign plasmas with nonlinear CGYRO

This work characterizes the core transport physics of SPARC early-campaign plasmas using the PORTALS-CGYRO framework. Empirical modeling of SPARC plasmas with L-mode confinement indicates an ample window of breakeven (Q > 1) without the need of H-mode operation. Extensive modeling of multi-channel (electron energy, ion energy, and electron particle) flux-matched conditions with the nonlinear CGYRO code for turbulent transport coupled to the macroscopic plasma evolution using PORTALS reveals that the maximum fusion performance to be attained will be highly dependent on the near-edge pressure. Stiff core transport conditions are found, particularly when fusion gain approaches unity, and predicted density peaking is found to be in line with empirical databases of particle source-free H-modes. Impurity optimization is identified as a potential avenue to increase fusion performance while enabling core-edge integration. Extensive validation of the quasilinear TGLF model builds confidence in reduced-model predictions. The implications of projecting L-mode performance to high-performance and burning-plasma devices is discussed, together with the importance of predicting edge conditions.

Rodriguez-Fernandez, P. (ORCID:0000000273611131)↗
DOE OSTI2022

A Gauss’s law analysis of redox active adsorbates on semiconductor electrodes: The charging and faradaic currents are not independent

A detailed framework for modeling and interpreting the data in totality from a cyclic voltammetric measurement of adsorbed redox monolayers on semiconductor electrodes has been developed. A three-layer model consisting of the semiconductor space-charge layer, a surface layer, and an electrolyte layer is presented that articulates the interplay between electrostatic, thermodynamic, and kinetic factors in the electrochemistry of a redox adsorbate on a semiconductor. Expressions are derived that describe the charging and faradaic current densities individually, and an algorithm is demonstrated that allows for the calculation of the total current density in a cyclic voltammetry measurement as a function of changes in the physical properties of the system (e.g., surface recombination, dielectric property of the surface layer, and electrolyte concentration). The most profound point from this analysis is that the faradaic and charging current densities can be coupled. That is, the common assumption that these contributions to the total current are always independent is not accurate. Their interrelation can influence the interpretation of the charge-transfer kinetics under certain experimental conditions. More generally, this work not only fills a long-standing knowledge gap in electrochemistry but also aids practitioners advancing energy conversion/storage strategies based on redox adsorbates on semiconductor electrodes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Predicting core transport in ITER baseline discharges with neon injections

Achieving self-consistent performance predictions for ITER requires integrated modeling of core transport and divertor power exhaust under realistic impurity conditions. We present results from a systematic power-flow and impurity-content study for the ITER 15 MA baseline scenario constrained directly by existing SOLPS-ITER neon-seeded divertor solutions. Using the OMFIT STEP workflow, stationary temperature and density profiles are predicted with TGYRO for $1.5 \unicode{x2A7D} Z_\textrm{eff} \unicode{x2A7D} 2.5$, and the corresponding power crossing the separatrix $P_\textrm{sep}$ is evaluated. We find that $P_\textrm{sep}$ varies by more than a factor of 1.7 across this scan and matches the ${\sim}100$ MW SOLPS-ITER prediction when $Z_\textrm{eff} \simeq 1.6$ or when auxiliary heating is reduced to ${\sim}75\%$ of nominal. Rotation-sensitivity studies show that plausible variations in toroidal flow magnitude modify $P_\textrm{sep}$ by $\lesssim 20\%$, while AURORA modeling confirms that charge-exchange radiation inside the separatrix is dynamically negligible under predicted ITER neutral densities. These results identify a restricted compatibility window, $Z_\textrm{eff} \approx 1.6$ –1.75 and $0.75 \lesssim f_{P_\textrm{aux}} \unicode{x2A7D} 1.0$, in which core transport predictions remain aligned with neon-seeded divertor protection targets. This self-consistent, model-constrained framework provides actionable guidance for impurity control and auxiliary-heating scheduling in early ITER operation and supports future whole-device scenario optimization.

ITER↗
DOE OSTI2024

AI-assisted detector design for the EIC (AID(2)E)

Artificial Intelligence is poised to transform the design of complex, large-scale detectors like ePIC at the future Electron Ion Collider. Featuring a central detector with additional detecting systems in the far forward and far backward regions, the ePIC experiment incorporates numerous design parameters and objectives, including performance, physics reach, and cost, constrained by mechanical and geometric limits. This project aims to develop a scalable, distributed AI-assisted detector design for the EIC (AID(2)E), employing state-of-the-art multiobjective optimization to tackle complex designs. Supported by the ePIC software stack and using G EANT 4 simulations, our approach benefits from transparent parameterization and advanced AI features. The workflow leverages the PanDA and iDDS systems, used in major experiments such as ATLAS at CERN LHC, the Rubin Observatory, and sPHENIX at RHIC, to manage the compute intensive demands of ePIC detector simulations. Tailored enhancements to the PanDA system focus on usability, scalability, automation, and monitoring. Ultimately, this project aims to establish a robust design capability, apply a distributed AI-assisted workflow to the ePIC detector, and extend its applications to the design of the second detector (Detector-2) in the EIC, as well as to calibration and alignment tasks. Additionally, we are developing advanced data science tools to efficiently navigate the complex, multidimensional trade-offs identified through this optimization process.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Impacts of climate change on subannual hydropower generation: a multi-model assessment of the United States federal hydropower plant

Abstract Hydropower is a low-carbon emission renewable energy source that provides competitive and flexible electricity generation and is essential to the evolving power grid in the context of decarbonization. Assessing hydropower availability in a changing climate is technically challenging because there is a lack of consensus in the modeling representation of key dynamics across scales and processes. Focusing on 132 US federal hydropower plants, in this study we evaluate the compounded impact of climate and reservoir-hydropower models’ structural uncertainties on monthly hydropower projections. In particular, instead of relying on one single regression-based hydropower model, we introduce another conceptual reservoir operations-hydropower model in the assessment framework. This multi-model assessment approach allows us to partition uncertainties associated with both climate and hydropower models for better clarity. Results suggest that while at least 70% of the uncertainties at the annual scale and 50% at the seasonal scale can be attributed to the choice of climate models, up to 50% of seasonal variability can be attributed to the choice of hydropower models, particularly in regions over the western US where the reservoir storage is substantial. The analysis identifies regions where multi-model assessments are needed and presents a novel approach to partition uncertainties in hydropower projections. Another outcome includes an updated evaluation of Coupled Model Intercomparison Project Phase 5 (CMIP5)-based federal hydropower projection, at the monthly scale and with a larger ensemble, which can provide a baseline for understanding future assessments based on CMIP6 and beyond.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Machine-learning techniques for model-independent searches in dijet final states

Anomaly detection methods used in a recent search for new phenomena by CMS at the CERN LHC are presented. The methods use machine learning to detect anomalous jets produced in the decay of new massive particles without depending on a specific theory model. The effectiveness of these approaches in enhancing sensitivity to various simulated signal samples is studied and compared using data collected in proton–proton collisions at a center-of-mass energy of 13 TeV. In an example analysis, the capabilities of anomaly detection methods are further demonstrated by identifying large-radius jets consistent with Lorentz-boosted hadronically decaying top quarks in a model-agnostic framework.

CMS↗
DOE OSTI2022

The PDF perspective on the tracer-matter connection: Lagrangian bias and non-Poissonian shot noise

ABSTRACT We study the connection of matter density and its tracers from the probability density function (PDF) perspective. One aspect of this connection is the conditional expectation value 〈δtracer|δm〉 when averaging both tracer and matter density over some scale. We present a new way to incorporate a Lagrangian bias expansion of this expectation value into standard frameworks for modelling the PDF of density fluctuations and counts-in-cells statistics. Using N-body simulations and mock galaxy catalogues we confirm the accuracy of this expansion and compare it to the more commonly used Eulerian parametrization. For haloes hosting typical luminous red galaxies, the Lagrangian model provides a significantly better description of 〈δtracer|δm〉 at second order in perturbations. A second aspect of the matter-tracer connection is shot-noise, i.e. the scatter of tracer density around 〈δtracer|δm〉. It is well known that this noise can be significantly non-Poissonian and we validate the performance of a more general, two-parameter shot-noise model for different tracers and simulations. Both parts of our analysis are meant to pave the way for forthcoming applications to survey data.

Friedrich, Oliver↗
DOE OSTI2025

A rigorous framework for an improved Messinger/Myers model of ice accretion under conditions of variable property and unsteady aircraft icing

We analyse the Messinger/Myers model by critically evaluating simplifying assumptions through a rigorous formulation of the rime ice accretion process. We explore the effects of both constant and variable ice density and thermal conductivity, along with the effects of sublimation from the ice surface. The effects of key factors such as droplet impact rate, ambient temperature relative to the freezing temperature and the temperature difference between the ambient air and the airfoil surface are examined. Under these varying conditions, the present rigorous formulation is used to assess the significance of unsteady effects, variable ice properties and sublimation. We observe that the Myers model performs remarkably well in certain icing situations and analyse the reasons for this strong performance. We also show that partially relaxing the model’s assumptions can lead to poorer performance. The Myers model can lead to overprediction of ice surface temperature and correspondingly underprediction of transition time under conditions of relatively weak sublimation and surface cooling. A modified Myers model is presented, which can be used to recover near-perfect results under widely varying icing conditions of relevance. This article is part of the theme issue ‘Heat and mass transfer in frost and ice’.

Science & Technology - Other Topics↗
DOE OSTI2026

Charm quark evolution in the early stages of heavy-ion collisions

Heavy quarks are predominantly generated at the initial stage of relativistic heavy-ion collisions such that heavy flavor observables have the potential to provide information on the pre-equilibrium medium dynamics. In this study, we investigate the sensitivity of D-meson $R_{AA}$ and $v_2$ to early-time charm quark dynamics in Pb+Pb collisions at $\sqrt{s_{NN}}$=5.02 TeV. We employ the IP-Glasma+MUSIC+UrQMD framework to model the evolution of the bulk medium. Charm quarks are generated using PYTHIA with nuclear parton distribution functions and evolved using Langevin dynamics within MARTINI. We observe that even though there is significant momentum broadening in the earliest stage, D-meson $R_{AA}$ and $v_2$ are only weakly sensitive to pre-equilibrium interactions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Quantum Interference in Two-Atom Resonant X-ray Scattering of an Intense Attosecond Pulse

We theoretically investigate resonant x-ray scattering from two noninteracting Ne+ ions driven by an intense attosecond pulse using a nonrelativistic, QED-based time-dependent framework. Our model includes Rabi oscillations, photoionization, Auger decay, and quantum interference among elastic scattering and resonance fluorescence pathways. We analyze how the total scattering signal depends on pulse intensity, atomic configuration, and initial electronic state. We find that the total resonant scattering yield exceeds its nonresonant counterpart; the angular dependence of the signal qualitatively resembles a two-atom structure factor; and the visibility of interference fringes is sensitive to pulse area and the initial electronic state. Only a subset of final states reached via resonance fluorescence exhibits interference, determined by the indistinguishability of photon emission pathways. Fringe visibility is maximized in the linear scattering regime, where ionization is minimal and resonance fluorescence pathways can be largely indistinguishable. These results highlight optimal conditions for applying ultrafast resonant x-ray scattering to single-particle imaging.

Venkatesh, Akilesh↗
DOE OSTI2026

Investigation of low-energy particle remnants in high-energy collisions at the LHC with a skipper-CCD detector

We deployed the Mobile Skipper Testing Apparatus ∼33 m away from the Compact Muon Solenoid collision point, the first skipper-CCD detector probing low-energy particles produced in high-energy collisions at the Large Hadron Collider. In this work, we search for beam-related events using data collected in 2024 during beam-on and beam-off periods. The dataset corresponds to integrated luminosities of 113.3 fb −1 and 1.54 nb −1 for the proton-proton and Pb-Pb collision periods, respectively. We report observed event rates in a model-independent framework across two ionization regions: ≤ 20⁢𝑒 − and > 20⁢𝑒 − . For the low-energy region, we perform a likelihood analysis to test the null hypothesis of no beam-correlated signal. We found no significant correlation during proton-proton and Pb-Pb collisions. For the high-energy region, we present the energy spectra for both collision periods and compare event rates for images with and without luminosity. We observe a slight increase in the event rate following the Pb-Pb collisions, coinciding with a rise in the single-electron rate, which will be investigated in future work. Using the low-energy proton-proton results, we place 95% confidence level constraints on the mass-millicharge parameter space of millicharged particles. Overall, the results in this work demonstrate the viability of skipper-CCD technology to explore new physics at high-energy colliders and motivate future searches with more massive detectors.

Cervantes-Vergara, Brenda A. [Fermi National Accel↗
DOE OSTI2026

Relativistic Exact Two-Component Theory in the Generalized Pseudospectral Representation

We present a formulation and implementation of exact two-component (X2C) relativistic theory in the generalized pseudospectral representation. When combined with the Hartree-Fock-Slater framework, this approach enables efficient and accurate treatments of scalar-relativistic and spin-orbit effects in atomic electronic structures without the computational overhead of four-component methods. Benchmark calculations across light and heavy elements demonstrate that the our X2C scheme yields substantially more accurate relativistic corrections to core-electron binding energies than perturbational Breit-Pauli treatments while converging more rapidly with respect to basis size. The method provides an improved computational framework for modeling ultrafast x-ray-induced processes in heavy-element systems.

Wang, Xubo↗
DOE OSTI2021

Effect of the electronic charge gap on LO bond-stretching phonons in undoped La 2 CuO 4 calculated using LDA + U

Typical density-functional theory calculations that wrongly predict undoped cuprates to be metallic also predict Cu-O half- and full-breathing phonon energies that are significantly softer than observed, presumably because of weak on-site Coulomb repulsion on the Cu 3d orbitals. We used DFT+U calculations with antiferromagnetic supercells of La 2 CuO 4 to establish correlation between the on-site repulsion strength, tuned via adjusting the value of U, and phonon dispersions. Here, we find that breathing and half-breathing phonons reach experimental values when U is tuned to obtain the correct optical gap and magnetic moments. We demonstrate that using distorted supercells within DFT+U is a promising framework to model phonons in undoped cuprates and other perovskite oxides with complex, interrelated structural and electronic degrees of freedom.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Hard jet substructure in a multistage approach

We present predictions and postdictions for a wide variety of hard jet-substructure observables using a multistage model within the framework. The details of the multistage model and the various parameter choices are described in []. A novel feature of this model is the presence of two stages of jet modification: a high-virtuality phase [modeled using the modular all twist transverse-scattering elastic-drag and radiation model ()], where modified coherence effects diminish medium-induced radiation, and a lower virtuality phase [modeled using the linear Boltzmann transport model ()], where parton splits are fully resolved by the medium as they endure multiple scattering induced energy loss. Energy-loss calculations are carried out on event-by-event viscous fluid dynamic backgrounds constrained by experimental data. The uniform and consistent descriptions of multiple experimental observables demonstrate the essential role of modified coherence effects and the multistage modeling of jet evolution. Using the best choice of parameters from [], and with no further tuning, we present calculations for the medium modified jet fragmentation function, the groomed jet momentum fraction z g and angular separation r g distributions, as well as the nuclear modification factor of groomed jets. These calculations provide accurate descriptions of published data from experiments at the Large Hadron Collider. Furthermore, we provide predictions from the multistage model for future measurements at the BNL Relativistic Heavy Ion Collider. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

From chiral effective field theory to perturbative QCD: A Bayesian model mixing approach to symmetric nuclear matter

Constraining the equation of state (EOS) of strongly interacting, dense matter is the focus of intense experimental, observational, and theoretical effort. Chiral effective field theory (𝜒⁢EFT ) can describe the EOS between the typical densities of nuclei and those in the outer cores of neutron stars, while perturbative QCD (pQCD) can be applied to properties of deconfined quark matter, both with quantified theoretical uncertainties. However, describing the full range of densities in between with a single EOS that has well-quantified uncertainties is a challenging problem. Bayesian multimodel inference from 𝜒⁢EFT and pQCD can help bridge the gap between the two theories. In this work, we introduce a correlated Bayesian model mixing framework that uses a Gaussian process (GP) to assimilate different information into a single QCD EOS for symmetric nuclear matter. The present implementation uses a stationary GP to infer this mixed EOS solely from the EOSs of 𝜒⁢EFT and pQCD while accounting for the truncation errors of each theory. The GP is trained on the pressure as a function of number density in the low- and high-density regions where 𝜒⁢EFT and pQCD are, respectively, valid. We impose priors on the GP kernel hyperparameters to suppress unphysical correlations between these regimes. This, together with the assumption of stationarity, results in smooth 𝜒⁢EFT-to-pQCD curves for both the pressure and the speed of sound. We show that using uncorrelated mixing requires uncontrolled extrapolation of at least one of 𝜒⁢EFT or pQCD into regions where the perturbative series breaks down and leads to an acausal EOS. Here, we also discuss extensions of this framework to nonstationary and less differentiable GP kernels, its future application to neutron-star matter, and the incorporation of additional constraints from nuclear theory, experiment, and multimessenger astronomy.

Bayesian methods↗
DOE OSTI2025

Inhomogeneous energy injection in the 21-cm power spectrum: Sensitivity to dark matter decay

The 21-cm signal provides a novel avenue to measure the thermal state of the Universe during cosmic dawn and reionization (redshifts z ~ 5–30), and thus to probe energy injection from decaying or annihilating dark matter (DM). These DM processes are inherently inhomogeneous: both decay and annihilation are density-dependent, and furthermore, the fraction of injected energy that is deposited at each point depends on the gas ionization and density, leading to further anisotropies in absorption and propagation. In this work, we develop a new framework for modeling the impact of spatially inhomogeneous energy injection and deposition during cosmic dawn, accounting for ionization and baryon density dependence, as well as the attenuation of propagating photons. We showcase how this first completely inhomogeneous treatment affects the predicted 21-cm power spectrum in the presence of exotic sources of energy injection, and forecast the constraints that upcoming HERA measurements of the 21-cm power spectrum will set on DM decays to photons and to electron/positron pairs. These projected constraints considerably surpass those derived from CMB and Lyman-a measurements, and for decays to electron/positron pairs they exceed all existing constraints in the sub-GeV mass range, reaching lifetimes of ~10 28 s. Our analysis demonstrates the unprecedented sensitivity of 21-cm cosmology to exotic sources of energy injection during the cosmic dark ages. Our code, dm21cm, includes all these effects and is publicly available in an accompanying release.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Structural Chirality of Polar Skyrmions Probed by Resonant Elastic X-Ray Scattering

An escalating challenge in condensed-matter research is the characterization of emergent orderparameter nanostructures such as ferroelectric and ferromagnetic skyrmions. Their small length scales coupled with complex, three-dimensional polarization or spin structures makes them demanding to trace out fully. Resonant elastic x-ray scattering (REXS) has emerged as a technique to study chirality in spin textures such as skyrmions and domain walls. It has, however, been used to a considerably lesser extent to study analogous features in ferroelectrics. Here, in this study, we present a framework for modeling REXS from an arbitrary arrangement of charge quadrupole moments, which can be applied to nanostructures in materials such as ferroelectrics. With this, we demonstrate how extended reciprocal space scans using REXS with circularly polarized x rays can probe the three-dimensional structure and chirality of polar skyrmions. Measurements, bolstered by quantitative scattering calculations, show that polar skyrmions of mixed chirality coexist, and that REXS allows valuation of relative fractions of right- and left-handed skyrmions. Our quantitative analysis of the structure and chirality of polar skyrmions highlights the capability of REXS for establishing complex topological structures toward future application exploits.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Parametrization of Generalized Parton Distributions from 𝑡-Channel String Exchange in AdS Spaces

We introduce a string-based parametrization for nucleon quark and gluon generalized parton distributions (GPDs) that is valid for all skewness. Our approach leverages conformal moments, representing them as the sum of spin-𝑗 nucleon 𝐴-form factor and skewness-dependent spin-𝑗 nucleon 𝐷-form factor, derived from 𝑡-channel string exchange in AdS spaces consistent with Lorentz invariance and unitarity. This model-independent framework, satisfying the polynomiality condition due to Lorentz invariance, uses Mellin moments from empirical data to estimate these form factors. With just five Regge slope parameters, our method accurately produces various nucleon quark GPD types and symmetric nucleon gluon GPDs through pertinent Mellin-Barnes integrals. Our isovector nucleon quark GPD is in agreement with existing lattice data, promising to improve the empirical extraction and global analysis of nucleon GPDs in exclusive processes, by avoiding the deconvolution problem at any skewness, for the first time.

QCD phenomenology↗