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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Spatiotemporal and Statistical Mapping of Transition Metal Equilibria in Alkaline Media

Transition metal dissolution and redeposition (D/R) kinetics in alkaline media play a critical role in various chemical and electrochemical processes. Competitive reaction kinetics between different transition metals can modulate individual metal behavior in these processes. To date, these phenomena have remained largely unmeasured, and even when captured, they are difficult to statistically characterize due to their dynamic nature, simultaneous occurrence, and spatially heterogeneous nature. Here, in this study, we develop a statistical analysis framework based on in situ and operando X-ray fluorescence microscopy (XFM) to investigate the relative D/R kinetics of multiple transition metals in alkaline media. By employing statistical analysis, we quantify the spatial distribution of D/R species and assess the rate at which the system reaches equilibrium under varying reaction conditions. We show that pH does not simply change the rate of dissolution and redeposition, but reorganizes the cross-element kinetic correlations among Ni, Fe, and Mn and accelerates the spatial equilibration of D/R events, as quantified through correlation analysis, reaction-rate estimation, probability function distributions, and texture-based monitoring statistics. Additionally, we demonstrate how modifying the solvent environment can influence D/R kinetics, providing a pathway for tuning materials synthesis and process optimization. Our study offers valuable insights into the complex interplay between different transition metals and provides a reliable statistical framework for spatial analysis of diverse imaging data sets, enabling deeper extraction of latent information across multiple modalities.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Comparative Analysis of Imaging and Measurements of Micrometer-Scale Fracture Aperture Fields Within a Heterogeneous Rock Using PET and X-ray CT

Knowledge of the spatial distribution of fracture apertures is essential for reliable characterization of flow and transport processes in fractured systems and for better understanding of physicochemical matrix–fracture interactions. Here, we propose and test two image-based methods, thereby extending the current experimental capabilities to characterize aperture size distribution in structurally heterogeneous geologic porous media noninvasively. The first approach utilizes an inversion method based on the dataset acquired from positron emission tomography (PET) and the second approach considers an extension of the classic missing attenuation technique that relies on clinical X-ray computed tomography (X-ray CT). Independent sets of imaging experiments are conducted on a fractured basalt core with heterogeneous matrix properties and aperture distributions to compare the two methodologies. A repeat of each experiment is conducted to verify the proposed workflows. The performance of these two imaging techniques is systematically evaluated through the analysis of signal-to-noise ratio, minimum fracture size detectability, and measurement errors. While both approaches provide a reliable estimation of fracture aperture distributions, PET yields a signal-to-noise ratio that is substantially higher than the corresponding X-ray CT measurements. Furthermore, uncertainties of the aperture values for PET are considerably lower ($\bar {\sigma}_{\text {d}} = 15\%$) compared to those obtained from X-ray CT ($\bar {\sigma}_{\text {d}} = 29\%$), allowing for the detection of minimum aperture sizes of 20 $\mu$m with 70% confidence level. Finally, these approaches provide key experimental tools for better understanding dynamic hydromechanical fracture properties in geologic systems.

58 GEOSCIENCES↗
DOE OSTI2025

Segmental Dynamics and Vitrification in Associating Copolymer Melts: Role of Cluster Formation, Microdomains, and Cross-Linking

A microscopic statistical mechanical theory of the structure, self-assembly, and activated segmental relaxation is employed to study associating copolymer melts with high attractive sticker fractions, local clustering, and disordered microphase ordering. The stickers are dynamically pinned in a manner that does not affect equilibrium structure which mimics the much slower physical bond breaking process or postassembly cross-linking of sticky monomers. Local sticker clustering and microdomain spatial correlations significantly modify the activated relaxation of nonstickers and glass transition temperature, T g . A re-entrant glass-melting feature is predicted as sticker attraction strength is initially increased corresponding to a speed up of segmental relaxation, and hence reduction of T g relative to the cross-linked homopolymer network. A mechanistic analysis reveals three competing effects: a purely kinetic slowing down of nonstickers down due to cross-linking, disordering of the nonsticker local cage and weakening of effective forces they experience due to sticker physical clustering, and a longer range impact of microdomain scale correlations that results in nonmonotonic dynamical effects. At high enough attraction strength, a qualitative change emerges corresponding to a sticker fraction dependent elevation of T g , which eventually surpasses that of the cross-linked homopolymer network. Dynamically, the new physics arises from a complex evolution of the amplitude of the collective elastic field that dresses the large amplitude mobile segment hopping within a coupled local-nonlocal description of the alpha relaxation. Furthermore, the results are qualitatively consistent with recent experiments on associating PDMS and PPG telechelics of fixed sticker fraction but with chemically different end groups of variable attraction strengths. Finally, possible tests using simulation and the influence of material or model specific interaction potentials and other real world complications are discussed.

Copolymers↗
DOE OSTI2025

Recombination of Autodissociated Water Ions in a Nanoscale Pure Water Droplet

The recombination of water ions has diverse scientific and practical implications, ranging from acid-base chemistry and biological systems to planetary environments and applications in fuel cell and carbon conversion technologies. While spatial confinement affects the physicochemical properties of water dynamics, its impact on the recombination process has rarely been studied. In this work, we investigate the dynamics of water, the water ion distribution, and the ion recombination process in water droplets as a function of droplet size through molecular dynamics simulations and adaptive quantum mechanical/molecular mechanical calculations. We compare the dynamics of recombination in water droplet sizes ranging from 100 to 18 000 waters, both in their interiors and on their surfaces. We found that the self-diffusion of water dramatically decreases in droplets with a diameter below 2.2 nm. Using a classical RexPoN force-field, we found that the ions in 1000 H2O's spend almost 50% of the time on the surface and 0.5 nm beneath it with a slight preference for OH- ion to reside longer on the surface. We estimate that, on average, recombination in these drops occurs at 400 ps in 1000 H2O's and 1 ns in 3000 H2O's. We also found that recombination is not limited by the local structure of the surface or the size of the droplet but can be influenced by the geometry of the water wire connecting the ions as they approach each other, which can often prevent recombination. Our results provide insights to the reaction microenvironments presented by nanoscopic water droplets.

Kwon, Soonho↗
DOE OSTI2023

All scales must be considered to understand rifts

Feedbacks between chemical, physical, and biological processes at rift zones evolve through various time (seconds to 10 7 yrs) and spatial (microns to 10 6 m) scales. Here, we discuss how consideration of these scales is needed to tap rift energy, water, and mineral resources safely and equitably while preserving biodiversity in these changing settings.

58 GEOSCIENCES↗
DOE OSTI2025

Time-domain thermoreflectance

Time-domain thermoreflectance (TDTR) has been instrumental in measuring the heat transfer properties of bulk and nanostructured materials over the past two decades. In this Primer, we describe the optical and thermal aspects of TDTR, with an in-depth discussion on the theory, apparatus design and implementation. We present examples that illustrate the ability of TDTR to measure thermal conductivity tensors, thermal conductance across material interfaces, and volumetric heat capacity of thin films, 2D materials and bulk materials. The ability of TDTR to spatially resolve thermal properties is useful for studying heterogeneous material systems, such as materials processed in or subjected to extreme environments. We consider current limitations of pump–probe metrologies and discuss recent advancements of TDTR, such as time-resolved magneto-optic Kerr effect (TR-MOKE), beam-offset TDTR/TR-MOKE, steady-state thermoreflectance, frequency-domain thermoreflectance and laser-flash TDTR. Lastly, we present an outlook on anticipated technological developments to further expand the ability of TDTR to measure nanoscale thermal properties.

42 ENGINEERING↗
DOE OSTI2024

1D modeling of plasma streamers at ammonia-air flame conditions

Abstract Self-consistent 1D modeling of streamers in ammonia-oxygen-nitrogen-water mixtures has been performed in this work. A fluid model that includes species transport, electrostatic potential, and detailed chemistry was developed and verified. This model is then used to simulate the avalanche, streamer formation and propagation phases, driven by a nanosecond voltage pulse, at different thermochemical conditions derived from a 1D laminar premixed ammonia-air flame. The applicability of the Meek’s criterion in predicting the streamer inception location was successfully confirmed. Streamer formation and propagation duration were found to vary significantly with different thermochemical conditions, due to the difference in ionization rates. The thermochemical state also affected the breakdown characteristics which was tested by maintaining the background reduced electric field constant. Detailed kinetic analyses revealed the importance of O ( 1 D ) in the production of key radicals, such as O, OH, and NH 2 . Furthermore, the contributions of the dissociative electronic excitation of NH 3 towards the production of H and NH 2 radicals have also been reported. Spatial and temporal evolution of the electron energy loss fractions for various inelastic collision processes at different thermochemical states uncovered the input plasma energy spent of fuel dissociation and the large variability in the dominant processes during the avalanche and streamer propagation phases. The methodology and analyses reported in this work are key towards developing effective strategies for controlled nanosecond-pulsed non-equilibrium plasma sources used for ammonia ignition and flame stabilization.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Impact of Spatial Variation in Flexibility on System Operations in Electric Power Systems

With the expansion of renewable energy resources in the electric power systems, having flexibility in the setup will allow to maintain the system's reliability and prevailing operations. Such flexibility can be extracted from utility operated and/or consumer owned devices, such as, storage devices, electric vehicles, etc. For the demand side, generally consumer preferences, incentives, etc. enact on the availability of the flexibility; besides, both the spatial and temporal dimension dictates the degree of the flexibility. Consequently, the optimal dispatch of the grid resources might appear intractable as the considerable amount of flexibility are obliquely stemming from the ungovernable consumer devices. Thus characterizing the consequences of diverged feasible flexibility in the system is crucial for operations. In this paper, a procedure is developed to quantify the degree of flexibility of power systems in terms of resource dispatch reconfiguration. Specifically, we develop optimization problems to attain equivalent resource configurations for the power systems to evaluate the spatial volatility of the network and asses the flexibility of the system. The developed process is then validated using numerical simulations for IEEE-30 bus test system.

Sadnan, Rabayet↗
DOE OSTI2022

PowerNet: Multi-agent Deep Reinforcement Learning for Scalable Powergrid Control

This paper develops an efficient multi-agent deep reinforcement learning algorithm for cooperative controls in powergrids. Specifically, we consider the decentralized inverter-based secondary voltage control problem in distributed generators (DGs), which is first formulated as a cooperative multi-agent reinforcement learning (MARL) problem. We then propose a novel on-policy MARL algorithm, PowerNet, in which each agent (DG) learns a control policy based on (sub-)global reward but local states and encoded communication messages from its neighbors. Motivated by the fact that a local control from one agent has limited impact on agents distant from it, we exploit a novel spatial discount factor to reduce the effect from remote agents, to expedite the training process and improve scalability. Furthermore, a differentiable, learning-based communication protocol is employed to foster the collaborations among neighboring agents. In addition, to mitigate the effects of system uncertainty and random noise introduced during on-policy learning, we utilize an action smoothing factor to stabilize the policy execution. To facilitate training and evaluation, we develop PGSim, an efficient, high-fidelity powergrid simulation platform. Here, experimental results in two microgrid setups show that the developed PowerNet outperforms the conventional model-based control method, as well as several state-of-the-art MARL algorithms. The decentralized learning scheme and high sample efficiency also make it viable to large-scale power grids.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Continental Scale Hydrostratigraphy: Basin‐Scale Testing of Alternative Data‐Driven Approaches

Abstract Integrated hydrological modeling is an effective method for understanding interactions between parts of the hydrologic cycle, quantifying water resources, and furthering knowledge of hydrologic processes. However, these models are dependent on robust and accurate datasets that physically represent spatial characteristics as model inputs. This study evaluates multiple data‐driven approaches for estimating hydraulic conductivity and subsurface properties at the continental‐scale, constructed from existing subsurface dataset components. Each subsurface configuration represents upper (unconfined) hydrogeology, lower (confined) hydrogeology, and the presence of a vertical flow barrier. Configurations are tested in two large‐scale U.S. watersheds using an integrated model. Model results are compared to observed streamflow and steady state water table depth (WTD). We provide model results for a range of configurations and show that both WTD and surface water partitioning are important indicators of performance. We also show that geology data source, total subsurface depth, anisotropy, and inclusion of a vertical flow barrier are the most important considerations for subsurface configurations. While a range of configurations proved viable, we provide a recommended Selected National Configuration 1 km resolution subsurface dataset for use in distributed large‐and continental‐scale hydrologic modeling.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Root traits as drivers of plant and ecosystem functioning: current understanding, pitfalls and future research needs

The effects of plants on the biosphere, atmosphere and geosphere are key determinants of terrestrial ecosystem functioning. However, despite substantial progress made regarding plant belowground components, we are still only beginning to explore the complex relationships between root traits and functions. Drawing on the literature in plant physiology, ecophysiology, ecology, agronomy and soil science, we reviewed 24 aspects of plant and ecosystem functioning and their relationships with a number of root system traits, including aspects of architecture, physiology, morphology, anatomy, chemistry, biomechanics and biotic interactions. Based on this assessment, we critically evaluated the current strengths and gaps in our knowledge, and identify future research challenges in the field of root ecology. Most importantly, we found that belowground traits with the broadest importance in plant and ecosystem functioning are not those most commonly measured. Also, the estimation of trait relative importance for functioning requires us to consider a more comprehensive range of functionally relevant traits from a diverse range of species, across environments and over time series. Finally, we also advocate that establishing causal hierarchical links among root traits will provide a hypothesis-based framework to identify the most parsimonious sets of traits with the strongest links on functions, and to link genotypes to plant and ecosystem functioning.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Mixing in Low Reynolds Number Reacting Impinging Jets in Crossflow

Previous efforts to model uranyl fluoride formation in an impinging jet gas reactor underpredicted spatial mixing and overpredicted chemical conversion into particulates. The previous fluid dynamics model was based on the solution of the Reynolds Averaged Navier Stokes equations. After simulating fluid dynamics, aerosol dynamics were superimposed onto CFD-simulated gas reactant species concentrations. The current work explores the influence of complex unsteady flow features on the overall flow physics and chemistry for a low Reynolds number, opposed flow, impinging jet gas reactor where there is a low Reynolds number cross flow. The objective of this study was to assess the impact of model formulation on scalar mixing and transport. Here, transient flow simulations were performed using Scale Resolving Simulations. Large-Eddy Simulations with the dynamic Smagorinsky turbulence model were performed along with simulations which directly resolved the flow. Average and root-mean-square (RMS) velocities and species concentrations were computed along with modeled and resolved turbulence kinetic energy (TKE), modeled turbulence dissipation, and modeled turbulent viscosity. Lagrangian flow tracers were also used to quantify species concentrations along path lines emanating from the jet tips. Transient simulation data were compared to results from RANS simulations using the k-ω shear stress transport (SST) model and Reynolds Stress Model (RSM). Transient simulations showed spatial mixing patterns which were more consistent with experimental data and helped elucidate the process of particle formation observed in experiments.

42 ENGINEERING↗
DOE OSTI2024

Tomographic FLEET with a wedge array for multi-point three-component velocimetry

Femtosecond laser electronic excitation tagging (FLEET) velocimetry is an important diagnostic technique for seedless velocimetry measurements particularly in supersonic and hypersonic flows. Typical FLEET measurements feature a single laser line and camera system to achieve one-component velocimetry along a line, although some multiple-spot and multiple-component configurations have been demonstrated. In this work, tomographic imaging is used to track the three-dimensional location of many FLEET spots. A quadscope is used to combine four unique views onto a single high-speed image intensifier and camera. Tomographic reconstructions of the FLEET emission are analyzed for three-component velocimetry from multiple FLEET spots. Glass wedges are used to create many (nine) closely spaced FLEET spots with less than 10% transmission losses. These developments lead to a significant improvement in the dimensionality and spatial coverage of a FLEET instrument with some increases in experimental complexity and data processing. Multiple-point three-component FLEET velocimetry is demonstrated in an underexpanded jet.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

ORION Code Infrastructure Upgrades

Prior to this update, ORION was capable of processing cases and data that spanned a single UTM zone and assumed that all spatial inputs were given in units of meters. During the 2024 SMART bridge funding period, we completed upgrades to the code that permit general spatial projections, basin-scale datasets, and units.

58 GEOSCIENCES↗
DOE OSTI2020

Scaling Global Warming Impacts on Ocean Ecosystems: Lessons From a Suite of Earth System Models

An important technique used by climate modelers to isolate the impacts of increasing greenhouse gasses on Earth System processes is to simulate the impact of an abrupt increase in carbon dioxide. The spatial pattern of change provides a “fingerprint” that is generally much larger than natural variability. Insofar as the response to radiative forcing is linear (the impact of quadrupling CO 2 is twice the impact of doubling CO 2 ) this fingerprint can then be used to estimate the impact of historical greenhouse gas forcing. However, the degree to which biogeochemical cycles respond linearly to radiative forcing has rarely been tested. In this paper, we evaluate which ocean biogeochemical fields are likely to respond linearly to changing radiative forcing, which ones do not, and where linearity breaks down. We also demonstrate that the representation of lateral mixing by mesoscale eddies, which varies significantly across climate models, plays an important role in modulating the breakdown of linearity. Globally integrated surface rates of biogeochemical cycling (primary productivity, particulate export) respond in a relatively linear fashion and are only moderately sensitive to mixing. By contrast, the habitability of the interior ocean (as determined by hypoxia and calcite supersaturation) behaves non-linearly and is very sensitive to mixing. This is because the deep ocean, as well as certain regions in the surface ocean, are very sensitive to the magnitude of deep wintertime convection. The cessation of convection under global warming is strongly modulated by the representation of eddy mixing.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Oil-Pressure Based Apparatus for In-Situ High-Energy Synchrotron X-Ray Diffraction Studies During Biaxial Deformation

Background: Understanding biaxial loading response at the microstructural level is crucial in helping better design sheet manufacturing processes and calibrate/validate material deformation models. Objective: The objective of this work was to develop a low-cost testing apparatus to probe, with sufficient spatial resolution, the micro-mechanical response of a sheet material in-situ under biaxial loading conditions. Methods: The testing apparatus fabricated as a part of this study operates in a similar fashion to a standard bulge test and uses oil pressure to generate biaxial loading conditions. This biaxial testing apparatus was operated within a synchrotron beamline to characterize the mechanical response of a flash-processed steel sheet using in-situ high-energy X-ray diffraction (XRD) measurements. Further, the GSAS-II package was utilized to develop a workflow for the analysis of the large volume of diffraction data acquired. The workflow was then used to extract the peak position, width, and integrated intensity of the XRD peaks corresponding to the major body-centered cubic phase. Results: The equi-biaxial nature of the loading in the measured area was independently corroborated using experimental (XRD) and simulation (finite element analysis) methods. Furthermore, we discuss the evolution of elastic strain in the major body-centered cubic phase as a function of applied oil pressure and location on the steel sheet. Conclusions: A key advantage of the biaxial apparatus fabricated in this synchrotron study is demonstrated using the results obtained for the flash-processed steel sheet – i.e., mapping the lattice plane-dependent response to biaxial loading for a relatively large sample area in a spatially resolved manner.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Fabrication of Silicon Sensors Based on Low-Gain Avalanche Diodes

Low-Gain Avalanche Diodes are a recently-developed class of silicon sensors. Characterized by an internal moderate gain that enhances the signal amplitude and if built on thin silicon substrates of a few tens of microns, they feature fast signals and exhibit excellent timing performance. Thanks to their fast timing they are planned to be exploited in timing detectors in High-Energy Physics experiments, for example for the upgrades of the ATLAS and CMS detectors at the High Luminosity Large Hadron Collider (HL-LHC) at CERN. However, to achieve a spatially uniform multiplication a large pixel pitch is needed, preventing a fine spatial resolution. To overcome this limitation, the AC-coupled LGAD approach was introduced. In this type of device, metal electrodes are placed over an insulator at a fine pitch, and signals are capacitively induced on these electrodes. The fabrication technology is similar for the two LGAD families, although a fine tuning of a few process parameters needs to be carefully studied. Other R&D efforts towards detectors that can simultaneously provide good time and spatial resolution, based on the LGAD concept, are under way. These efforts aim also to mitigate the loss of performance at high irradiation fluences due to the acceptor removal within the gain layer. In this paper we describe the main points in the fabrication of LGADs and AC-LGADs in a clean-room. We also discuss novel efforts carried on related topics.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Demonstration of a quantum-classical coprocessing protocol for simulating nuclear reactions

Quantum computers hold great promise for exact simulations of nuclear dynamical processes (e.g., scattering and reactions), which are paramount to the study of nuclear matter at the limit of stability and in the formation of chemical elements in stars. However, quantum simulations of the unitary (real) time dynamics of fermionic many-body systems require a currently prohibitive number of reliable and long-lived qubits. Here we propose a co-processing algorithm for the simulation of real-time dynamics in which the time evolution of the spatial coordinates is carried out on a classical processor, while the evolution of the spin degrees of freedom is carried out on quantum hardware. We demonstrate this hybrid scheme with the simulation of two neutrons scattering at the Lawrence Berkeley National Laboratory's Advanced Quantum Testbed. After implementing error mitigation strategies to improve the accuracy of the algorithm in addition to a combination of circuit compression techniques and tomography as methods to elucidate the onset of decoherence, our results validate the principle of the proposed co-processing scheme. A generalization of this present scheme will open the way for (real-time) path integral simulations of nuclear scattering.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗