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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

RESONANT MATCHING SECTION FOR CEBAF ENERGY UPGRADE

In order to prevent emittance growth during long stores of the proton beam at the future Electron-Ion Collider (EIC), we need to have some mechanism to provide fast cooling of the dense proton beams. One promising method is coherent electron cooling (CeC), which uses an electron beam to both ?measure? the positions of protons within the bunch and then apply energy kicks which tend to reduce their longitudinal and transverse actions. In this work, we discuss the under- lying physics of this process. We then discuss simulations which constrain the electrons to move only longitudinally in order to perform fast optimizations and long-term track- ing of the bunch evolution, and benchmark these results against fully 3D codes. Additionally, we discuss practical challenges, including the necessity of a high-quality elec- tron beam and sub-micron alignment of the electrons and protons.

Deitrick, K.↗
DOE OSTI2025

Machine learning-accelerated path integral molecular dynamics simulations of reactive organic electrolytes

Hydrogen bonded electrolytes that exhibit accelerated proton transport via sequential reactive hops have drawn interest for their promise in clean energy applications. Molecular dynamics simulations of these electrolytes offer the opportunity to uncover microscopic mechanistic details that could be used to design and tune the properties of candidate electrolyte technologies. However, accurately modeling the proton transfer reactions and transport properties that give rise to high charge conductivites in these electrolytes proves computationally challenging because of the need to perform lengthy condensed phase simulations, treating both the electronic and nuclear degrees of freedom quantum mechanically. In this paper, we demonstrate that such a modeling task can be efficiently achieved with the use of density functional theory (DFT)-trained machine learning potentials (MLP) to accelerate path integral molecular dynamics (PIMD) simulations. We highlight the practical utility of this approach by using it to benchmark how closely PIMD simulations employing different DFT exchange–correlation functionals reproduce the composition-dependent densities, diffusion coefficients, and electrical conductivities of mixtures consisting of imidazole and levulinic acid. Even with the speedup afforded by our MLPs, PIMD simulations remain quite expensive. Furthermore, in order to render PIMD more computationally tractable, we introduce and benchmark the accuracy of a ring polymer contraction approach that leverages a computationally efficient short-range MLP to accelerate our PIMD simulations by an additional factor of four.

Chemical bonding↗
DOE OSTI2025

Effect of resistivity on poloidal asymmetries in electron density in the edge and scrape off layer in 3D full-F gyro-fluid simulations with FELTOR

In this contribution, we analyze the poloidal asymmetries in electron density in the edge and scrape-off layer (SOL) in a COMPASS-sized, diverted tokamak with the 3D full-F, isothermal, electromagnetic, and gyro-fluid model FELTOR. The study is performed for different simulations that span over 2 orders of magnitude in resistivity. The poloidal asymmetries of density are evaluated in the edge and the SOL relative to the outer midplane (OMP), where the highest densities are usually found. In the closed magnetic surfaces, the relative poloidal asymmetry with respect to the OMP is not larger than 20% independently of the plasma resistivity. For the open field lines in the SOL, the relative density asymmetry can range from 55% for the highest resistivity to around 40% for the lowest. The lowest densities inside the separatrix are found between the inner midplane and the top of the magnetic configuration, away from the X-point. In the SOL it is usually close to the X-point in the high field side. The observations in the closed field lines are consistent with ballooning transport but in the SOL oppose experimental evidence for high-density plasmas. In conclusion, this indicates the necessity for more complex physics to reproduce the experimental observations in the SOL for higher density plasmas, such as neutral-plasma dynamics and realistic divertor conditions.

3D full-f gyrofluid↗
DOE OSTI2025

Electronic superradiance mediated by nuclear dynamics

Superradiance, in which the collective behavior of emitters can generate enhanced radiative decay, was first predicted by a model, now known as the Dicke model, that contains a collection of two-level systems (the emitters) all interacting with the same photonic mode. In this article, we extend the original Dicke model to elucidate the influence of nuclear motion on superradiant emission. Our dynamical simulations of the combined electronic, nuclear, and photonic system reveal a new time scale attributed to the population leakage of the dark, subradiant states. Furthermore, this dark-state emission pathway can be controlled by tuning the nuclear potential energy landscape. These findings impact how superradiant states and molecular degrees of freedom can be leveraged and utilized in quantum optical systems. Published by the American Physical Society 2025

Tao, Xuecheng (ORCID:0000000329073839)↗
DOE OSTI2026

Process-driven roadmap for depositing super duplex stainless steel via wire Arc additive manufacturing

Here, this study systematically investigates the effects of shielding gas, bead spacing, weld mode, and travel speed on the phase balance, porosity, and hardness of wire arc additively manufactured (WAAM) super duplex stainless steel (ER2594). Robotic WAAM was employed to fabricate multilayer walls under systematically varied process conditions, followed by phase transformation simulations, X-ray computed tomography (XCT), electron backscatter diffraction (EBSD), and microhardness evaluation. Thermodynamic simulations predicted rapid cooling of AM process can suppress the potential formation of deleterious precipitates which was later validated via cross-sectional microstructure analyses of printed samples. XCT revealed porosity levels below 0.2% for all deposits, with reduced travel speed significantly lowering defect volume. Microstructural analyses revealed the evolution of various austenite precipitates, including grain boundary austenite (GBA), Widmanstätten austenite (WA), and intergranular austenite (IGA), sequentially upon cooling of the ferrite phase. Among all process parameters, weld transfer mode exhibited the strongest influence on phase balance; pulsed mode promoted higher ferrite retention (~ 36%) compared to RapidX mode. No consistent relationship between stabilized phase fraction and captured microhardness was observed. This work provides critical insights for optimizing WAAM parameters to control phase balance and mechanical performance, which is essential for producing high-integrity super duplex stainless-steel components for nuclear and marine applications.

Grain orientation↗
DOE OSTI2025

Planar Collisionless Shock Simulations with the Semi-implicit Particle-in-cell Model FLEKS

This study investigates the applicability of the semi-implicit particle-in-cell code FLexible Exascale Kinetic Simulator (FLEKS) to heliospheric shock simulations. We examine one- and two-dimensional local planar shock simulations, initialized using MHD states with upstream conditions representative of plasmas in the hypersonic, β ∼ 1 regime, for both quasi-perpendicular and quasi-parallel configurations. The refined algorithm in FLEKS proves robust, enabling accurate shock simulations with a grid resolution on the order of the electron inertial length d e . Our simulations successfully capture key shock features, including shock structures (foot, ramp, overshoot, and undershoot), upstream and downstream waves (fast magnetosonic, whistler, Alfvén ion-cyclotron, and mirror modes), and non-Maxwellian particle distributions. Crucially, we find that at least two spatial dimensions are critical for accurately reproducing downstream-wave physics in quasi-perpendicular shocks and capturing the complex dynamics of quasi-parallel shocks, including surface rippling, shocklets, short, large-amplitude magnetic structures, magnetic reconnection, and jets. Furthermore, our parameter studies demonstrate the impact of mass ratio and grid resolution on shock physics. This work provides valuable guidance for selecting appropriate physical and numerical parameters for shock simulations using a semi-implicit PIC method, paving the way for incorporating kinetic shock processes into large-scale collisionless plasma simulations with the MHD-AEPIC model.

plasma astrophysics↗
DOE OSTI2024

Microscopic Origin of Twist-Dependent Electron Transfer Rate in Bilayer Graphene

Using molecular simulation and continuum dielectric theory, we consider how electrochemical kinetics are modulated by the twist angle in bilayer graphene electrodes. By establishing a connection between the twist angle and the screening length of charge carriers within the electrode, we investigate how tunable metallicity modifies the statistics of the electron transfer energy gap. Constant potential molecular simulations show that the activation free energy for electron transfer increases with screening length, leading to a non-monotonic dependence on the twist angle. Here, the twist angle alters the density of states, tuning the number of thermally accessible channels for electron transfer and the reorganization energy by affecting the stability of the vertically excited state through attenuated image charge interactions. Understanding these effects allows us to express the Marcus rate of interfacial electron transfer as a function of the twist angle in a manner consistent with experimental observations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Rigorous incorporation of pH effects into ab initio electrochemical models

This report summarizes the work carried out with support of the United States Department of Energy under Award DE-SC0023410. The theme of this project was to update electronically grand canonical atomistic simulations to properly incorporate pH effects, on a rigorous thermodynamic basis, and to compare this to experimental findings. This project was primarily conducted by PI Andrew Peterson and his group at Brown University, with an unfunded collaboration with the Quantum Simulations Group at Lawrence Livermore National Laboratory with Dr. Joel Varley, who hosted the primary graduate student (Alexander Lackey) funded by this project and contributed to all major intellectual pursuits, utilizing the expertise and capabilities of the national laboratory to advance the project goals. Postdoctoral associate Dr. Juye Kim was also a major contributor to this project, and implementation of the final section included cooperation with several electronic-structure open-source software developers, including Colin Baker (Brown), Sandeep Sharma (CalTech), Georg Kastlunger (DTU), and Jens Jørgen Mortensen (DTU).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Strong Correlation DMRG and DFT

This project developed new ways to improve computer simulations of materials where electrons interact strongly with each other, a challenge for today’s most widely used method, density functional theory (DFT). We used an exact numerical method, the density matrix renormalization group (DMRG), to create highly accurate reference results for simple model systems, and used these to test DFT, prove when it will converge, and even train machine-learned functionals. We also invented new kinds of localized basis functions (“gausslets” and “multi-sliced gausslets”) and a “sliced-basis” approach that make high-accuracy simulations faster and more practical. These methods were applied to extended hydrogen systems, enabling the direct derivation of accurate low-energy models from first-principles calculations. We also introduced a new formalism, Conditional-Probability DFT, which could bypass traditional approximations. The tools and results from this work, including open-source software releases, will help scientists design and understand complex quantum materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Validation of a comprehensive first-principles-based framework for predicting the performance of future stellarators

This paper presents the validation of the GENE-KNOSOS-Tango framework for recovering both the steady-state plasma profiles in the considered radial domain and selected turbulence trends in a stellarator. This framework couples the gyrokinetic turbulence code GENE, the neoclassical transport code KNOSOS, and the transport solver Tango in a multi-timescale simulation feedback loop. Ion-scale kinetic-electron and electron-scale adiabatic-ion flux-tube simulations were performed to evolve the density and temperature profiles for four OP1.2b W7-X scenarios. The simulated density and temperature profiles showed good agreement with the experimental data using a reasonable set of boundary conditions. Equally important was the reproduction of observed trends for several turbulence properties, such as density fluctuations and turbulent heat diffusivities. Key effects were also touched upon, such as electron-scale turbulence and the neoclassical radial electric field shear. The validation of the GENE-KNOSOS-Tango framework enables credible predictions of physical phenomena in stellarators and reactor performance based on a given set of edge parameters.

Gyrokinetic simulations↗
DOE OSTI2024

Light-induced electron dynamics of molecules in cavities: comparison of model Hamiltonians

The rapidly expanding field of polaritonic chemistry requires accurate theoretical simulations to understand new phenomena at the atomic scale. Computing the optoelectronic properties of molecules using established electronic structure methods is a careful balance of accuracy and computational expense, and expanding these methods to quantum electrodynamics to describe coupled cavity-molecule systems is an active topic of development. Key to these methods are the Hamiltonian operators representing the photon cavity modes. The recently introduced quantum electrodynamics time-dependent configuration interaction (QED-TDCI) method allows for the combination of electron dynamics simulations with quantum electrodynamics, enabling the simulation of time-dependent optoelectronic properties of cavity-molecule systems. Using this method, a comparison of two many-state QED Hamiltonians—the Pauli-Fierz and quantum Rabi model Hamiltonians—is presented, with a particular focus on time-dependent properties in applied electric fields.

Peyton, Benjamin G. (ORCID:0000000163190751)↗
DOE OSTI2024

Measurement of early time outer laser beam reflection inside a cylindrical hohlraum at the National Ignition Facility

In a National Ignition Facility (NIF) cylindrical hohlraum, any specular reflection (“glint”) off the wall from the outer cone (incident angle of 50° and 44° relative to the surface of the wall) laser beam will irradiate the capsule poles. If the glint power is sufficiently large during the picket (early time) of the laser pulse, it may seed high-mode perturbations on the capsule surface that can grow during the implosion. To quantify the glint power on the capsule during the picket by the outer beams, we performed dedicated experiments on NIF using a flat witness foil as a surrogate for the capsule in a half-hohlraum target. We found that the measured glint power is approximately comparable to simulations using a nominal electron conduction flux limiter of f = 0.15, and over an order of magnitude lower than that predicted using f = 0.03 in the wall. Based on our current understanding, we conclude that the glint from the outer beams plays an insignificant role in capsule drive asymmetry.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Real-time Simulation Model of a Vanadium Redox Flow Battery Energy Storage System with Power Electronics Integration

This paper presents a real-time (RT) model of a 20 kW multi-stack vanadium redox flow battery (VRFB) system including power electronics converters in a single real-time framework. Implemented on a Typhoon HIL 604 device, this model is designed to simulate the operation of the flow battery with system-level controls. To provide a realistic overview of a VRFB system, the model incorporates a closed-loop control system for managing the speeds of two centrifugal pumps and an electro-thermal model of the battery stacks, enabling realtime temperature estimation. Furthermore, a two-stage power electronics topology and associated control solution are presented, operating with distinct strategies for interfacing the battery model with the main grid and a local load. Results from simulations demonstrate that the VRFB model is well suited for RT environment, and system can manage power during both charging and discharging cycles, while a SCADA monitor is used to display critical variables for safe, efficient, and reliable operation of the VRFB systems.

Rezende Da Costa Reis Kimpara, Renata [ORNL] (ORCI↗
DOE OSTI2025

Electronic effects in radiation-induced collision cascades in nickel

The accurate treatment of electronic effects in multi-million-atom simulations of radiation-induced collision cascades is crucial for reliable predictions of primary radiation damage. In this work, we explore the fidelity of a recently developed two-temperature molecular dynamics model implementing an electron density-dependent coupling of electronic and atomic subsystems for cascade simulations in nickel. We show that the parameter-free model realistically captures the instantaneous energy losses during all stages of the highly nonequilibrium cascade process. Our simulations predict two distinct coupling regimes, corresponding to the rapid energy losses through electronic stopping in the early stages of the cascade and to the slow equilibration through the electron-phonon coupling mechanism in the later stages, without the use of separate models or coupling terms. The intermediate stage of the cascade dynamics displays a complex energy transfer between the subsystems, which cannot be interpreted by comparison to either electronic stopping or electron-phonon coupling theories. We therefore compare the predicted atomic mixing, which is sensitive to the energy losses during the intermediate cascade stage, with experimental ion beam mixing measurements. We find good agreement with the experiments, validating the coupling model for the intermediate stage of the cascade. Predictions of final defect numbers and cluster sizes are found in line with the results from conventional electronic stopping-based methods, while significantly reducing the theoretical uncertainty in the outcomes of conventional models stemming from arbitrary choices of thresholds for different coupling terms. Our results represent a notable improvement in cascade damage predictions in nickel, providing validation of the electron density-dependent coupling model for radiation damage simulations in general. The results lead us to propose an interpretation of the electronic energy losses in the intermediate regime of velocities, where we find an effectively nonlinear dissipation.

Crystal defects↗
DOE OSTI2025

Separability of microtearing mode and electron temperature gradient turbulence regimes

The separability of microtearing mode (MTM)-dominated and electron temperature gradient (ETG)-driven turbulence regimes is studied with multiscale nonlinear gyrokinetic simulations. The simulations are based on National Spherical Torus Experiment-like, high-confinement mode pedestal parameters, where electromagnetic perturbations are large. Linear analysis indicates a wide scale-separation between the MTM and ETG modes in binormal wavenumber space (perpendicular to the magnetic field line), with no unstable modes at intermediate scales. Likewise, single-scale nonlinear analyses, retaining ion-only or electron-only spatio-temporal scales, produce seemingly well-converged transport states. Surprisingly, the multiscale simulation, which contains both the ion and electron scales, closely follows the transport from the electron-scale simulation. This trend is robust over a wide range of electron temperature gradient. Remarkably, compared to ion-scale simulations, MTM turbulence is significantly reduced at multiscale resolution even when ETG turbulence is low. In this case, traditional ion-scale resolution overestimates the electron energy flux, and it is not possible to accurately simulate the MTM turbulence with separable ion-scale simulations. Here, while the analysis confirms the validity of electron-scale simulations for predicting the electron transport, it also indicates that multiscale simulation may be required for reproducing the turbulence spectrum for systems with coupled MTM-ETG turbulence.

H-mode↗
DOE OSTI2025

Elucidating the Role of Hydrogen at c‐In 2 O 3 /a‐In 2 O 3− x Interface

Ab initio molecular dynamics simulations and hybrid functional electronic structure calculations are employed to determine the formation, the structural and electronic properties, and the dynamics of covalent (In—OH) and ionic (In—H—In) hydrogen defects at crystalline-In 2 O 3 /amorphous-In 2 O 3−x interface. This comprehensive computational study considers (i) various interstitial and substitutional hydrogen site locations within the crystalline, amorphous, and interfacial regions; (ii) several oxygen-to-hydrogen ratios; and (iii) possible defect charged states. The results reveal hydrogen's inability to fully passivate the undercoordinated under-shared in atoms in amorphous highly substoichiometric oxide, giving rise to the formation of deep electron traps even in net-charge neutral structures. These trap defects are found to be sensitive to photoexcitation, in contrast to In—OH with H's electronic states located below the valence band and to In—H—In, where H is found to maintain its charge state upon illumination. Nevertheless, H plays a critical role in photoinduced conductivity and its relaxation by promoting In—O coordination transformations at the interfacial region, including deterioration of the crystalline layer. Finally, the results help identify mobile H species and metastable H defect complexes (such as In—H—H—In, In—OH–H—In, and In—OH–O—In) that are responsible for long relaxation times of the conductivity decay.

H defects↗
DOE OSTI2026

Expected sensitivity of the Light Dark Matter eXperiment to long-lived dark photons and axion-like particles

The Light Dark Matter eXperiment (LDMX) is an electron-beam fixed-target experiment primarily designed to achieve world-leading, model-independent sensitivity to sub-GeV dark matter particles. LDMX aims to identify dark sector particle production through the detection of events with substantial missing energy and momentum, a signature of invisible particles escaping detection. Beyond this primary objective, LDMX offers a complementary search strategy for long-lived, visibly decaying particles, such as dark photons and axion-like particles. We present the first detailed evaluation of the ability of LDMX to identify visibly decaying, long-lived particles that couple to electrons using a detailed simulation, based on the Geant 4-toolkit, that incorporates realistic detection efficiencies and background levels. We demonstrate that LDMX can achieve a sensitivity that is competitive with other experiments that are currently running. The models explored in this paper are distinct and complementary to those probed in the LDMX flagship missing-momentum analysis. Through searching for both invisible dark matter and visibly decaying long-lived signatures, LDMX will significantly advance the search for light dark matter and provide a broad exploration of the sub-GeV dark sector.[graphic not available: see fulltext]

Akesson, Torsten [Lund U.] (ORCID:0000000341415408↗
DOE OSTI2024

Site Suitability and Air Pollution Impacts of Composting Infrastructure for California’s Organic Waste Diversion Law

The emerging field of polaritonic chemistry explores the behavior of molecules under strong coupling with cavity modes. Despite recent developments in ab initio polaritonic methods for simulating polaritonic chemistry under electronic strong coupling, their capabilities are limited, especially in cases where the molecule also features strong electronic correlation. To bridge this gap, we have developed a novel method for cavity QED calculations utilizing the Density Matrix Renormalization Group (DMRG) algorithm in conjunction with the Pauli–Fierz Hamiltonian. Our approach is applied to investigate the effect of the cavity on the S0–S1 transition of n-oligoacenes, with n ranging from 2 to 5, encompassing 22 fully correlated π orbitals in the largest pentacene molecule. Our findings indicate that the influence of the cavity intensifies with larger acenes. Additionally, we demonstrate that, unlike the full determinantal representation, DMRG efficiently optimizes and eliminates excess photonic degrees of freedom, resulting in an asymptotically constant computational cost as the photonic basis increases.

54 ENVIRONMENTAL SCIENCES↗