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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 1,441 records · Page 80
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Validation of heat transport modeling using directly driven beryllium spheres

Recent experiments involving directly driven beryllium spheres are reported. Plasma conditions are measured using Thomson scattering with the probe beam pointed 200, 300, and 400 μ m from the surface of the sphere. Laser coupling is assessed using calorimeters that collect scattered light placed at various locations within the target chamber. Laser intensities of 1 0 14 W / c m 2 and 2.5 × 1 0 14 W / c m 2 are chosen to minimize unmodeled laser-plasma interactions (LPIs) that lead to laser-target decoupling. Two-dimensional simulations are compared to the interpreted data using the radiation-hydrodynamics code Lasnex. Heat transport is simulated using flux-limited Spitzer–Harm with both high ( f = 0.15) and low ( f = 0.03) flux limiters and the Schurtz–Nicolai-Busquet (SNB) model. At 1 0 14 W / c m 2 , all three heat transport models agree well with the measurement, demonstrating that the heat flux is local at low intensities near the measurement locations. At 2.5 × 1 0 14 W / c m 2 , the SNB and high flux model roughly match the plasma conditions but predict 2% uncoupled light compared to 10% measured. Additionally, the use of drive multipliers to match the measured coupled light does not alter the agreement between measured and simulated plasma conditions, suggesting that decoupling due to LPI is unlikely to alter this agreement. The low flux model cannot match the plasma conditions and results in 19% scattered light. The use of a resonant absorption model can be used to bring the simulated scattered light into agreement, but the simulated plasma conditions are still in disagreement with the measurement. For this reason, the low flux model is rejected.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Deep learning for NLTE spectral opacities

Computer simulations of high energy density science experiments are computationally challenging, consisting of multiple physics calculations including radiation transport, hydrodynamics, atomic physics, nuclear reactions, laser–plasma interactions, and more. To simulate inertial confinement fusion (ICF) experiments at high fidelity, each of these physics calculations should be as detailed as possible. However, this quickly becomes too computationally expensive even for modern supercomputers, and thus many simplifying assumptions are made to reduce the required computational time. Much of the research has focused on acceleration techniques for the various packages in multiphysics codes. In this work, we explore a novel method for accelerating physics packages via machine learning. The non-local thermodynamic equilibrium (NLTE) package is one of the most expensive calculations in the simulations of indirect drive inertial confinement fusion, taking several tens of percent of the total wall clock time. We explore the use of machine learning to accelerate this package, by essentially replacing the physics calculation with a deep neural network that has been trained to emulate the physics code. Overall, we demonstrate the feasibility of this approach on a simple problem and perform a side-by-side comparison of the physics calculation and the neural network inline in an ICF Hohlraum simulation. We show that the neural network achieves a 10× speed up in NLTE computational time while achieving good agreement with the physics code for several quantities of interest.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

X-ray source characterization and sample heating on x-ray diffraction experiments at the National Ignition Facility

X-ray diffraction is a powerful measurement technique for determining material properties, and it is now possible to perform these experiments at pressures exceeding 1 TPa [Rygg et al., Rev. Sci. Instrum. 91, 043902 (2020)] at the National Ignition Facility (NIF). The x-ray source for these experiments is the quasi-monochromatic Heα emission from metal foils heated to multi-keV temperatures. A critical aspect for understanding the sample's thermodynamic state is the amount of heating caused by absorption of the probe x-rays. In this work, we characterize the performance of the Ge foil x-ray source over more than 60 NIF x-ray diffraction experiments. We use this information to constrain the level of diffraction sample heating from the x-ray source and discuss the impact on the thermodynamic state.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

2D materials-assisted heterogeneous integration of semiconductor membranes toward functional devices

Heterogeneous integration techniques allow the coupling of highly lattice-mismatched solid-state membranes, including semiconductors, oxides, and two-dimensional materials, to synergistically fuse the functionalities. The formation of heterostructures generally requires two processes: the combination of crystalline growth and a non-destructive lift-off/transfer process enables the formation of high-quality heterostructures. Although direct atomic interaction between the substrate and the target membrane ensures high-quality growth, the strong atomic bonds at the substrate/epitaxial film interface hinder the non-destructive separation of the target membrane from the substrate. Alternatively, a 2D material-coated compound semiconductor substrate can transfer the weakened (but still effective) surface potential field of the surface through the 2D material, allowing both high-quality epitaxial growth and non-destructive lift-off of the grown film. This Perspective reviews 2D/3D heterogeneous integration techniques, along with applications of III–V compound semiconductors and oxides. Here, the advanced heterogeneous integration methods offer an effective method to produce various freestanding membranes for stackable heterostructures with unique functionalities that can be applied to novel electrical, optoelectronic, neuromorphic, and bioelectronic systems.

2D materials↗
DOE OSTI2024

Time propagation of electronic wavefunctions using nonorthogonal determinant expansions

The use of truncated configuration interaction in real-time time-dependent simulations of electron dynamics provides a balance of computational cost and accuracy, while avoiding some of the failures associated with real-time time-dependent density functional theory. However, low-order truncated configuration interaction also has limitations, such as overestimation of polarizability in configuration interaction singles, even when perturbative doubles are included. Increasing the size of the determinant expansion may not be computationally feasible, and so, in this work, we investigate the use of nonorthogonality in the determinant expansion to establish the extent to which higher-order substitutions can be recovered, providing an improved description of electron dynamics. Model systems are investigated to quantify the extent to which different methods accurately reproduce the (hyper)polarizability, including the high-harmonic generation spectrum of H 2 , water, and butadiene.

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

Initial position optimization in molecular dynamics simulations for a Coulomb system

A new algorithm for molecular dynamics (MD) simulations is developed to optimize plasma particle distributions at given initial temperatures. By combining velocity scaling and reassignment, the method effectively eliminates the initial rise and oscillation in temperatures observed with randomly distributed positions. These rises and oscillations are undesired numerical artifacts observed in conventional plasma MD simulations, arising from unoptimized particle positions. The algorithm demonstrates temperature relaxation without initial rises or oscillations, as well as precise flow velocity relaxation, enabling accurate measurement of relaxation times. The code is accelerated using graphics processing units for parallel processing, enhancing the study of plasma dynamics. The proposed method for distributing physically valid particles in MD simulations enables accurate studies of intrinsic collision processes in plasmas, including the dynamics of strongly coupled plasmas, plasma–wave interactions, and transport phenomena in magnetized plasmas. The paper concludes with a discussion of potential applications and future enhancements to the algorithm.

Jo, Jawon (ORCID:0009000924193285)↗
DOE OSTI2024

Electron-impact excitation data for W 2+ in support of tungsten spectroscopy and re-deposition measurements for magnetically-confined plasmas

Abstract To better understand plasma wall interactions involving tungsten, accurate atomic structure and electron-impact driven collisional processes for near-neutral ion stages of tungsten are required. Complementing existing work on neutral and singly ionised tungsten, atomic structure and collisional calculations for W 2+ electron-impact excitation have been completed. These excitation calculations are an important component of S/XB coefficients for near-neutral charge states, which may be used to spectroscopically infer re-deposition of tungsten at the plasma-solid boundary of fusion relevant devices. With W 2+ in particular having emission lines that can be observed at ultraviolet (UV) wavelengths, while higher charge states of tungsten are unlikely to have lines possible to observe outside of the vacuum UV range. The atomic structure was generated using the General-purpose Relativistic Atomic Structure Package (GRASP 0 ), implementing the Multi-configuration Dirac Fock approach. This structure was the basis for a subsequent Dirac R -matrix electron-impact excitation calculation to provide Maxwellian averaged rate coefficients. A synthetic spectrum was generated from this data using a collisional-radiative model to predict the strongest W III spectral lines and these lines were compared to emission from the Compact Toroidal Hybrid (CTH) plasma device. Several of the strongest W III lines are observed in CTH and agree well with the modelled line wavelengths and intensities, a table of these lines is provided that could be observed in other devices.

McCann, M. (ORCID:0000000215321240)↗
DOE OSTI2025

Hydrology controls thermokarst and alters carbon cycling and methane emissions in peatlands near the southern limit of permafrost

Permafrost peatlands store vast amounts of frozen carbon across northern landscapes. When ground ice melts, surface subsidence produces thermokarst landforms that expand wetlands at the edges of permafrost plateaus. Thermokarst represents an accelerating climate feedback, but uncertainties remain about how ground ice, hydrology, and vegetation interact to shape landscape change and carbon fluxes. We extended the process-based model ecosys to simulate thermokarst dynamics in laterally coupled 2D transects at a well-characterized boreal peatland site in Canada’s Northwest Territories. After benchmarking against site observations, we varied ground ice content and hydrologic boundary conditions across ranges typical near the southern permafrost limit. Simulations revealed distinct degradation regimes governed by the elevation difference between the frost table and the external water table. Rates of lateral retreat, the thaw-driven encroachment of wetlands into adjacent plateaus, ranged from 0 to >2 m yr −1 under identical weather forcing, consistent with observations and highlighting the strong role of WT and ground ice. Simulated vegetation dynamics indicate that black spruce mortality cannot be explained by anoxia alone, pointing to additional stressors such as root damage, pathogens, or physical destabilization. Despite large hydrologic shifts, net ecosystem CO 2 exchange remained a slight sink after collapse, while methane (CH 4 ) emissions rose by one to two orders of magnitude. As a result, lateral retreat substantially increases the greenhouse warming potential of permafrost peatlands (1.7 million km 2 in area), with simulated emissions of 0.1–10 Mt CO 2 -eq decade −1 depending on hydrology and retreat rates. These results underscore the need to account for both ground ice and hydrologic dynamics when assessing thermokarst-driven climate feedbacks.

carbon cycling↗
DOE OSTI2023

A declining major merger fraction with redshift in the local Universe from the largest-yet catalogue of major and minor mergers in SDSS

It is difficult to accurately identify galaxy mergers and it is an even larger challenge to classify them by their mass ratio or merger stage. In previous work we used a suite of simulated mergers to create a classification technique that uses linear discriminant analysis to identify major and minor mergers. Here, we apply this technique to 1.3 million galaxies from the SDSS DR16 photometric catalogue and present the probability that each galaxy is a major or minor merger, splitting the classifications by merger stages (early, late, post-coalescence). We present publicly available imaging predictor values and all of the above classifications for one of the largest-yet samples of galaxies. We measure the major and minor merger fraction (f merg ) and build a mass-complete sample of galaxies, which we bin as a function of stellar mass and redshift. For the major mergers, we find a positive slope of fmerg with stellar mass and negative slope of f merg with redshift between stellar masses of 10.5 < M * (log M ⊙ ) < 11.6 and redshifts of 0.03 < z < 0.19. We are able to reproduce an artificial positive slope of the major merger fraction with redshift when we do not bin for mass or craft a complete sample, demonstrating the importance of mass completeness and mass binning. Further, we determine that the positive trend of the major merger fraction with stellar mass is consistent with a hierarchical assembly scenario. The negative trend with redshift requires that an additional assembly mechanism, such as baryonic feedback, dominates in the local Universe.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Quantum fragmentation in the extended quantum breakdown model

We introduce a one-dimensional (1D) extended quantum breakdown model comprising a fermionic and a spin degree of freedom per site, and featuring a spatially asymmetric breakdown-type interaction between the fermions and spins. Furthermore, our model resembles the breakdown process of particles incident into a cloud chamber with nonzero quantum amplitudes of both exciting and not exciting the local vapor atoms. We analytically show that, in the absence of any magnetic field for the spins, the model exhibits Hilbert space fragmentation within each symmetry sector into exponentially many Krylov subspaces and hence displays nonthermal dynamics. Here, we demonstrate that the fragmentation naturally occurs in an entangled basis and thus provides an example of “quantum fragmentation.” Besides establishing the nature of fragmentation analytically, we also study the long-time behavior of the entanglement entropy and its deviation from the expected Page value as a probe of ergodicity in the system. Upon introducing a magnetic field for the spins, most of the Krylov subspaces merge and the model becomes chaotic. Finally, we study the effects of strong randomness on the system and observe behavior similar to that of many-body localized systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Topology-imprinting in nonlinear metasurfaces

Flat optical components, or metasurfaces, have transformed optical imaging, data storage, information processing, and biomedical applications by providing unprecedented control over light-matter interactions. These nano-engineered structures enable compact, multidimensional manipulation of light’s amplitude, phase, polarization, and wavefront, producing scalar and vector beams with unique properties such as orbital angular momentum and knotted topologies. This flexibility has potential applications in optical communication and imaging, particularly in complex environments such as atmospheric turbulence and undersea scattering. However, designing metasurfaces for shorter wavelengths, such as visible and ultraviolet light, remains challenging due to fabrication limitations and material absorption. Here, we introduce an innovative concept called topology imprinting using judiciously designed all-dielectric nonlinear optical metasurfaces to replicate desired waveforms at fundamental and harmonic frequencies, opening promising avenues for advanced photonic applications.

42 ENGINEERING↗
DOE OSTI2021

Impact of Nickel Ions on the Oxygen Reduction Reaction Kinetics of Pt and on Oxygen Diffusion through Ionomer Thin Films

The effects of dissolved nickel on the oxygen reduction reaction (ORR) kinetics and oxygen transport properties of perfluorosulfonic acid (PFSA) thin films were investigated using rotating disk electrode (RDE) measurements of ORR on a PFSA-coated platinum electrode. The electrochemical characterization in 0.1 M perchloric acid (HClO 4 ) with and without added Ni 2+ quantitatively measured the impact of ionic interactions between the Ni 2+ cations and sulfonate (SO 3 - ) anions on oxygen transport through the PFSA thin film. Cyclic voltammetry (CV) curves in deaerated electrolyte showed that Ni 2+ cations diffusing through the PFSA thin film interact with the Pt surface altering the hydrogen underpotential deposition and stripping processes and decreasing ORR kinetics. The RDE limiting current results point to reduced permeability of oxygen through PFSA-Ni 2+ compared to PFSA-H + . Furthermore, the results indicate that transition metals leached from Pt alloy catalyst may be detrimental not only to the intrinsic ORR kinetics of the PEFC cathode catalyst through loss of the ORR-enhancing transition metal, but may also inhibit the diffusion of oxygen to the catalytic sites and poison the ORR.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Radiosonde Observations of Environments Supporting Deep Moist Convection Initiation during RELAMPAGO-CACTI

The Remote Sensing of Electrification, Lightning, and Mesoscale/Microscale Processes with Adaptive Ground Observations (RELAMPAGO) and Cloud, Aerosol, and Complex Terrain Interactions (CACTI) projects deployed a high-spatiotemporal-resolution radiosonde network to examine environments supporting deep convection in the complex terrain of central Argentina. This study aims to characterize atmospheric profiles most representative of the near-cloud environment (in time and space) to identify the mesoscale ingredients affecting storm initiation and growth. Spatiotemporal autocorrelation analysis of the soundings reveals that there is considerable environmental heterogeneity, with boundary layer thermodynamic and kinematic fields becoming statistically uncorrelated on scales of 1–2 h and 30 km. Using this as guidance, we examine a variety of environmental parameters derived from soundings collected within close proximity (30 km in space and 30 min in time) of 44 events over 9 days where the atmosphere either: 1) supported the initiation of sustained precipitating convection, 2) yielded weak and short-lived precipitating convection, or 3) produced no precipitating convection in disagreement with numerical forecasts from convection-allowing models (i.e., Null events). There are large statistical differences between the Null event environments and those supporting any convective precipitation. Null event profiles contained larger convective available potential energy, but had low free-tropospheric relative humidity, higher freezing levels, and evidence of limited horizontal convergence near the terrain at low levels that likely suppressed deep convective growth. Here, we also present evidence from the radiosonde and satellite measurements that flow–terrain interactions may yield gravity wave activity that affects CI outcome.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Doppler-Lidar Evaluation of HRRR-Model Skill at Simulating Summertime Wind Regimes in the Columbia River Basin during WFIP2

Complex-terrain locations often have repeatable near-surface wind patterns, such as synoptic gap flows and local thermally forced flows. An example is the Columbia River Valley in east-central Oregon-Washington, a significant wind-energy-generation region and the site of the Second Wind-Forecast Improvement Project (WFIP2). Data from three Doppler lidars deployed during WFIP2 define and characterize summertime wind regimes and their large-scale contexts, and provide insight into NWP model errors by examining differences in the ability of a model [NOAA’s High-Resolution Rapid-Refresh (HRRR-version1)] to forecast wind-speed profiles for different regimes. Seven regimes were identified based on daily time series of the lidar-measured rotor-layer winds, which then suggested two broad categories. First, in three regimes the primary dynamic forcing was the large-scale pressure gradient. Second, in two regimes the dominant forcing was the diurnal heating-cooling cycle (regional sea-breeze-type dynamics), including the marine intrusion previously described, which generates strong nocturnal winds over the region. The other two included a hybrid regime and a non-conforming regime. For the large-scale pressure-gradient regimes, HRRR had wind-speed biases of ~1 m s -1 and RMSEs of 2-3 m s -1 . Errors were much larger for the thermally forced regimes, owing to the premature demise of the strong nocturnal flow in HRRR. Thus, the more dominant the role of surface heating in generating the flow, the larger the errors. Major errors could result from surface heating of the atmosphere, boundary-layer responses to that heating, and associated terrain interactions. Finally, measurement/modeling research programs should be aimed at determining which modeled processes produce the largest errors, so those processes can be improved and errors reduced.

17 WIND ENERGY↗
DOE OSTI2020

Influence of Nanoconfinement and Elevated Temperatures on Geocolloid-Facilitated Transport of Energy related Contaminants

Fossil fuels obtained using hydraulic fracturing and nuclear energy are deemed crucial for meeting the current and future energy demands of the United States. The utilization of these resources, especially fossil fuels from hydraulic fracturing, has increased rapidly within the last decade. However, with the increasing levels of hydraulic fracturing activities, the occurrence and fate of chemicals used in these processes in the geosystem, as well as the potential consequences of their interactions with environment and geosystems (e.g. mineral-based geocolloids and geosurfaces), have been increasingly recognized as issues warranting consideration owing to the toxic nature of these chemicals. Scientific results originated from this project has brought better understandings on how such contaminants can preferentially or adversely interact with geosystems and how geocolloids can facilitate their transport by realistically mimicking geological conditions and environments in the laboratory level for the first time. Based on such knowledge, it may eventually lead to the development of mitigation strategies for reducing and minimizing the transport and wide distribution of contaminants and pollutants. This aspect is important for the society to ensure that energy-related contaminants do not find their way to waterbodies that are used as drinking water or irrigation. The project is also anticipated to increase public awareness about potential adverse effects of energy systems on the geosphere and environment and may motivate society to consider better mitigation strategies to prevent such occurrences.

(Nano)Confinement↗
DOE OSTI2020

Advancing the Physics of Magnetized Dusty Plasmas (Collaborative Research Final Report)

Dusty (or complex) plasmas are four-component systems consisting of the usual plasma constituents of electrons, ions, and neutral atoms with the addition of a third charged component - nanometer to micrometer sized solid particulates; i.e., "dust". The study of magnetized dusty plasmas is grounded in important questions that are relevant to space, astrophysical, and also technological plasmas and therefore have the potential to make a societal impact. The formation and control of nanometer-sized particles in industrial plasma processes is currently being exploited as a technique to induce the formation of nanocrystals on material surfaces. For example, when combined with magnetron sources, these are important processes that could lead to improved techniques for customizing material synthesis. The interaction between the edge plasma and walls of magnetic confinement fusion devices is a source of particulate material that can be transported throughout the plasma with potentially detrimental effects on plasma performance. Understanding the formation, transport, and destruction of these "dust" particles is of critical importance.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

IDEAS-Watersheds FY21 Annual Report for July 1, 2020-June 30, 2021

Watersheds play a critical role in our water supply infrastructure and require sustainable management in a changing environment. Sustainable management of watershed systems and their interaction with the built environment rely on understanding the hydrologic and biogeochemical processes that control watershed system dynamics and water availability and quality. The overarching objective of the U.S. Department of Energy’s (DOE’s) Environmental System Science (ESS) program is to advance a robust, predictive understanding of how watersheds function and respond to perturbations as integrated hydrobiogeochemical systems. ESS supports a network of watershed testbeds within the United States where national laboratories and university partners work in interdisciplinary teams to advance watershed system science for energy.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Probing the Structure and Dynamics of Fluid Mixtures in Porous Materials Through Ultrafast Vibrational Spectro-Microscopy and Many-Body Molecular Dynamics

This research program focused on the characterization of both molecular structure and dynamics of aqueous solutions in various metal-organic frameworks (MOFs) and organic polymers that have recently been proposed for applications in water treatment technologies. This was accomplished by integrating ultrafast vibrational spectroscopy and microscopy, which are sensitive to local environments, molecular orientation, and dynamical couplings, with many-body molecular dynamics (MB-MD) simulations, which enable realistic modeling of aqueous systems and porous materials under different thermodynamic conditions. Our studies allowed for identifying the physical mechanisms and characterizing the underlying molecular interactions between water and host materials that determine the adsorption and transport processes of water in various MOFs and β-cyclodextrin polymers – prototypical examples of porous materials and polymers, that have recently been proposed for technological applications in water purification. By combining bulk- and surface-sensitive, spatially resolved ultrafast vibrational spectroscopy with MB-MD simulations, it was possible to gain broad insight into the structure and mobility of water under heterogeneous confinement at various length scales. In particular, measurements of surface- and bulk-sensitive vibrational spectra at single crystal level, integrated with MB-MD simulations were used to characterize domain-specific, structure–binding affinity relationships. Besides providing specific information about the behavior of aqueous solutions in prototypical MOFs and organic polymers for potential applications in water treatment technologies, our studies also provided fundamental insights into the properties of aqueous solutions in confined heterogeneous environments, which have broad implications in many areas, ranging from heterogeneous catalysis to oil recovery, ion transport processes, and reaction-diffusion processes in crowded systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗