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

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Arctic ice-ocean interactions in an 8-to-2 kilometer resolution global model

In the last decades, the Arctic climate has changed dramatically, with the loss of multiyear sea ice one of the clearest consequences. These changes have occurred on relatively rapid timescales, and both accurate short-term Arctic prediction (e.g., 10 days to three months) and climate projection of future Arctic scenarios present ongoing challenges. Here we describe a representation of the Arctic ocean and sea ice in a ultrahigh resolution simulation in which the horizontal grid mesh reduces from 8 km at the equator to 2 km at the poles (UH8to2) for the years 2017-2020. We find the simulation reproduces observed distributions of seasonal sea-ice thickness and concentration realistically, although concentration is biased low in the spring and summer and low biases in thickness are found in the central and eastern basins in the fall. Volume, fresh water, and heat transports through key passages are realistic, lying within observationally determined ranges. Climatological comparisons reveal that the UH8to2 Atlantic Water is shallower, warmer, and saltier than the World Ocean Atlas 2018 climatology for 2005-2017 in the eastern basin. Our analysis suggests that these biases, combined with a lack of stratification in the upper 100 m of the simulated ocean, contribute to the winter biases in modeled sea ice thickness. This relationship between biases in the sea ice and ocean points to a potential positive feedback within the model, illuminating challenges for long term model predictive power in a changing Arctic climate.

58 GEOSCIENCES↗
DOE OSTI2022

Analysis of historic fires to determine most frequent challenging events

The fire probabilistic risk assessment framework for nuclear power plants relies on experimental data to determine expected fire behavior or to validate models to predict fire conditions in the plant. To support reducing the uncertainty in this experimental data, a research effort was conducted to identify the most frequent and challenging fire scenarios using historic fire data from nuclear power plants in the United States. To support this effort, an electronic version of the publicly available Updated Fire Event Database developed by Electric Power Research Institute was produced resulting in data on 2111 fire events, 540 events were labelled as being challenging fires with 74.2% of these challenging fire events being due to eleven selected fire types. In conclusion, of these fire types, electrical and electronic equipment, transient combustibles, and liquid fires were the most frequent of the challenging fires. The fire scenario specifics were characterized for each of the eleven selected types and then related to existing fire experiments.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

A scalable wave resource assessment methodology: Application to U.S. waters

Waves deliver large quantities of energy to populated coastlines around the world, and wave energy technology research and development has accelerated over the last two decades. Throughout this time national and regional resource assessments have utilized disparate methodologies, which can cause confusion and skepticism. Here, in this work, we describe a theoretical wave resource assessment methodology that addresses many of the major areas of inconsistency and debate. Applying this revised methodology to U.S. waters, we find the theoretical U.S. wave energy resource to be 3300 TWh/yr, with region totals of 2000 TWh/yr in Alaska, 510 TWh/yr along the U.S. west coast, 380 TWh/yr in Hawaii, 290 TWh/yr along the east coast, 69 TWh/yr in the Gulf of Mexico, and 17 TWh/yr in Puerto Rico and the U.S. Virgin Islands. We also find significant uncertainty in these estimates associated with the underlying model dataset, which emphasizes the importance of thorough model validation and calibration as well as quantifying uncertainty.

16 TIDAL AND WAVE POWER↗
DOE OSTI2020

Measurement of free chlorine levels in water using potentiometric responses of biofilms and applications for monitoring and managing the quality of potable water

We report residual free chlorine is not monitored continuously at scale in drinking water distribution systems because existing real-time sensor technologies require frequent maintenance, cleaning, and calibration, which makes these products too costly to be used throughout a distribution system. As a result, current measurement approaches require manual sampling, which is not feasible for the consistent monitoring of free chlorine because chlorine concentrations vary significantly throughout pipeline distribution and over time and space. This research presents an alternative and cost-effective method of predicting free chlorine levels in drinking water using graphite electrodes coated with naturally grown microbial biofilms. This Microbial Potentiometric Sensor (MPS) array was installed in a Continuously Mixed Batch Reactor (CMBR), and drinking water containing variable free chlorine concentrations. The chlorine concentrations were introduced in a controlled manner, and the MPS signals were monitored over time. MPS signals were measured from the change in Open Circuit Potential (OCP) across the MPS array in real-time. An empirically derived relationship between the normalized change in OCP and free chlorine was established by fitting individual and average MPS data to a decaying exponential growth function in order to predict free chlorine levels. The results show that free chlorine can be predicted with reasonable accuracy, with model validation showing an average absolute error of ±0.09 ppm below 1.1 ppm and ±0.30 ppm between 1.1 and 2.7 ppm. However, the accuracy of predictions was reduced at higher free chlorine levels. The researchers conclude that MPS systems may benefit drinking water distribution systems by measuring free chlorine. These advantages of the MPS are especially pronounced in the developing world because this system is inexpensive and does not require routine maintenance or cleaning. The system relies on a naturally forming and regenerating biofilm and an inexpensive potentiometric meter to produce stable measurements.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Part 1: Tracing Russian VX to its synthetic routes by multivariate statistics of chemical attribution signatures

Chemical attribution signatures (CAS) associated with different synthetic routes used for the production of Russian VX (VR) were identified here. The goal of the study was to retrospectively determine the production method employed for an unknown VR sample. Six different production methods were evaluated, carefully chosen to include established synthetic routes used in the past for large scale production of the agent, routes involving general phosphorus-sulfur chemistry pathways leading to the agent, and routes whose main characteristic is their innate simplicity in execution. Two laboratories worked in parallel and synthesized a total of 37 batches of VR via the six synthetic routes following predefined synthesis protocols. The chemical composition of impurities and byproducts in each route was analyzed by GC/MS-EI and 49 potential CAS were recognized as important markers in distinguishing these routes using Principal Component Analysis (PCA). The 49 potential CAS included expected species based on knowledge of reaction conditions and pathways but also several novel compounds that were fully identified and characterized by a combined analysis that included MS-CI, MS-EI and HR-MS. The CAS profiles of the calibration set were then analyzed using partial least squares discriminant analysis (PLS-DA) and a cross validated model was constructed. The model allowed the correct classification of an external test set without any misclassifications, demonstrating the utility of this methodology for attributing VR samples to a particular production method. This work is part one of a three-part series in this Forensic VSI issue of a Sweden-United States collaborative effort towards the understanding of the CAS of VR in diverse batches and matrices. This part focuses on the CAS in synthesized batches of crude VR and in the following two parts of the series the influence of food matrices on the CAS profiles are investigated.

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

Shear-free, inhomogeneous turbulence in a stably stratified fluid

High-resolution large eddy simulations are conducted of locally forced, shear-free turbulence in the presence of an initially sharp density interface. The simulations are reminiscent of oscillating grid turbulence experiments used to isolate the effect of turbulent diffusion and entrainment from background shear. By simulating such a flow we avoid common challenges of the experiments such as secondary-flow contamination due to sidewall effects and the inevitable interaction of the stratifying agent and forcing region. To address the latter concern, we add a heating term (potential energy sink) to the governing equations in the forcing layer, thereby preventing a heat flux through the source region. This modification sets up a continuous stratification in the mixed layer that is often assumed to be negligible in experiments. Despite this difference, we are able to make meaningful comparisons in terms of the overall entrainment rate, which varies as a power law with a turbulent Richardson number. Two exponents, −2 and −1, are measured depending on the definition of the Richardson number and entrainment rate used. The definition leading to −1 is consistent with most experiments, and we argue it is the superior choice if one is able to measure the relevant quantities. We also verify the self-similar scaling of turbulence velocity and length scales in the homogeneous fluid and propose ‘inner’ and ‘outer’ scalings for the stratified cases based on a local Froude number. The detailed scaling results are useful for turbulence model validation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Validation of magnetized gas-jet experiments to investigate the effects of an external magnetic field on laser-plasma instabilities

Laser-plasma instabilities (LPI) play a detrimental role in energy coupling to the target in inertial confinement fusion (ICF). The recent development of applied strong magnetic fields for use in ICF and laboratory astrophysics experiments has opened opportunities to investigate the role of external magnetic fields on LPIs. Recent numerical studies have shown that stimulated Raman scattering (SRS) can be mitigated by external magnetic fields in the kinetic regime of the instability and warrant systematic experimental studies to validate modelling. To this end, we design experiments at the OMEGA-EP laser facility to investigate the effect of an external perpendicular B-field of 5–30 T on the backscattered light spectrum from a gas-jet target. We present measurements from a proof-of-principle experiment, where the backward-SRS (BSRS) is in the kinetic regime, for which the magnetization is expected to produce the greatest effects on instability growth. New simulations motivated by this experiment are used to inform the proposal of an upgraded experimental design. Our simulation predictions show that the new design is suited to experimentally demonstrating BSRS mitigation by an external magnetic field, despite the magnetization effects on the hydrodynamics, as well as the inherent temporal and spatial variations in plasma conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Anharmonicity and Disorder in the Black Phases of Cesium Lead Iodide Used for Stable Inorganic Perovskite Solar Cells

Hybrid organic–inorganic perovskites emerged as a new generation of absorber materials for high-efficiency low-cost solar cells in 2009. Very recently, fully inorganic perovskite quantum dots also led to promising efficiencies, making them a potentially stable and efficient alternative to their hybrid cousins. Currently, the record efficiency is obtained with CsPbI 3 , whose crystallographical characterization is still limited. Here, we show through high-resolution in situ synchrotron XRD measurements that CsPbI 3 can be undercooled below its transition temperature and temporarily maintained in its perovskite structure down to room temperature, stabilizing a metastable perovskite polytype (black γ-phase) crucial for photovoltaic applications. Our analysis of the structural phase transitions reveals a highly anisotropic evolution of the individual lattice parameters versus temperature. Structural, vibrational, and electronic properties of all the experimentally observed black phases are further inspected based on several theoretical approaches. Whereas the black γ-phase is shown to behave harmonically around equilibrium, for the tetragonal phase, density functional theory reveals the same anharmonic behavior, with a Brillouin zone-centered double-well instability, as for the cubic phase. Using total energy and vibrational entropy calculations, we highlight the competition between all the low-temperature phases of CsPbI 3 (γ, δ, β) and show that avoiding the order–disorder entropy term arising from double-well instabilities is key to preventing the formation of the yellow perovskitoid phase. A symmetry-based tight-binding model, validated by self-consistent GW calculations including spin–orbit coupling, affords further insight into their electronic properties, with evidence of Rashba effect for both cubic and tetragonal phases when using the symmetry-breaking structures obtained through frozen phonon calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Scaling of an Atmospheric Model to Simulate Turbulence and Cloud Microphysics in the Pi Chamber

Abstract The Pi Cloud Chamber offers a unique opportunity to study aerosol‐cloud microphysics interactions in a steady‐state, turbulent environment. In this work, an atmospheric large‐eddy simulation (LES) model with spectral bin microphysics is scaled down to simulate these interactions, allowing comparison with experimental results. A simple scalar flux budget model is developed and used to explore the effect of sidewalls on the bulk mixing temperature, water vapor mixing ratio, and supersaturation. The scaled simulation and the simple scalar flux budget model produce comparable bulk mixing scalar values. The LES dynamics results are compared with particle image velocimetry measurements of turbulent kinetic energy, energy dissipation rates, and large‐scale oscillation frequencies from the cloud chamber. These simulated results match quantitatively to experimental results. Finally, with the bin microphysics included the LES is able to simulate steady‐state cloud conditions and broadening of the cloud droplet size distributions with decreasing droplet number concentration, as observed in the experiments. The results further suggest that collision‐coalescence does not contribute significantly to this broadening. This opens a path for further detailed intercomparison of laboratory and simulation results for model validation and exploration of specific physical processes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Hysteresis Patterns of Watershed Nitrogen Retention and Loss Over the Past 50 years in United States Hydrological Basins

Patterns of watershed nitrogen (N) retention and loss are shaped by how watershed biogeochemical processes retain, biogeochemically transform, and lose incoming atmospheric deposition of N. Loss patterns represented by concentration, discharge, and their associated stream exports are important indicators of integrated watershed N retention behaviors. We examined continental United States (CONUS) scale N deposition (e.g., wet and dry atmospheric deposition), vegetation trends, and stream trends as potential indicators of watershed N-saturation and retention conditions, and how watershed N retention and losses vary over space and time. By synthesizing changes and modalities in watershed nitrogen loss patterns based on stream data from 2200 U.S. watersheds over a 50 years record, our work revealed two patterns of watershed N-retention and loss. One was a hysteresis pattern that reflects the integrated influence of hydrology, atmospheric inputs, land-use, stream temperature, elevation, and vegetation. The other pattern was a one-way transition to a new state. We found that regions with increasing atmospheric deposition and increasing vegetation health/biomass patterns have the highest N-retention capacity, become increasingly N-saturated over time, and are associated with the strongest declines in stream N exports—a pattern, that is, consistent across all land cover categories. We provide a conceptual model, validated at an unprecedented scale across the CONUS that links instream nitrogen signals to upstream mechanistic landscape processes. Our work can aid in the future interpretation of in-stream concentrations of DOC and DIN as indicators of watershed N-retention status and integrators of watershed hydrobiogeochemical processes.

58 GEOSCIENCES↗
DOE OSTI2022

From Fluid Flow to Coupled Processes in Fractured Rock: Recent Advances and New Frontiers

Abstract Quantitative predictions of natural and induced phenomena in fractured rock is one of the great challenges in the Earth and Energy Sciences with far‐reaching economic and environmental impacts. Fractures occupy a very small volume of a subsurface formation but often dominate fluid flow, solute transport and mechanical deformation behavior. They play a central role in CO 2 sequestration, nuclear waste disposal, hydrogen storage, geothermal energy production, nuclear nonproliferation, and hydrocarbon extraction. These applications require predictions of fracture‐dependent quantities of interest such as CO 2 leakage rate, hydrocarbon production, radionuclide plume migration, and seismicity; to be useful, these predictions must account for uncertainty inherent in subsurface systems. Here, we review recent advances in fractured rock research covering field‐ and laboratory‐scale experimentation, numerical simulations, and uncertainty quantification. We discuss how these have greatly improved the fundamental understanding of fractures and one's ability to predict flow and transport in fractured systems. Dedicated field sites provide quantitative measurements of fracture flow that can be used to identify dominant coupled processes and to validate models. Laboratory‐scale experiments fill critical knowledge gaps by providing direct observations and measurements of fracture geometry and flow under controlled conditions that cannot be obtained in the field. Physics‐based simulation of flow and transport provide a bridge in understanding between controlled simple laboratory experiments and the massively complex field‐scale fracture systems. Finally, we review the use of machine learning‐based emulators to rapidly investigate different fracture property scenarios and accelerate physics‐based models by orders of magnitude to enable uncertainty quantification and near real‐time analysis.

58 GEOSCIENCES↗
DOE OSTI2024

Convective and Orographic Origins of the Mesoscale Kinetic Energy Spectrum

The mesoscale spectrum describes the distribution of kinetic energy in the Earth's atmosphere between length scales of 10 and 400 km. Since the first observations, the origins of this spectrum have been controversial. At synoptic scales, the spectrum follows a –3 spectral slope, consistent with two-dimensional turbulence theory, but a shallower –5/3 slope was observed at the shorter mesoscales. The cause of the shallower slope remains obscure, illustrating our lack of understanding. Through a novel coarse-graining methodology, we are able to present a spatio-temporal climatology of the spectral slope. We find convection and orography have a shallowing effect and can quantify this using “conditioned spectra.” These are typical spectra for a meteorological condition, obtained by aggregating spectra where the condition holds. This allows the investigation of new relationships, such as that between energy flux and spectral slope. Potential future applications of our methodology include predictability research and model validation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Taxonomic and environmental distribution of bacterial amino acid auxotrophies

Abstract Many microorganisms are auxotrophic—unable to synthesize the compounds they require for growth. With this work, we quantify the prevalence of amino acid auxotrophies across a broad diversity of bacteria and habitats. We predicted the amino acid biosynthetic capabilities of 26,277 unique bacterial genomes spanning 12 phyla using a metabolic pathway model validated with empirical data. Amino acid auxotrophy is widespread across bacterial phyla, but we conservatively estimate that the majority of taxa (78.4%) are able to synthesize all amino acids. Our estimates indicate that amino acid auxotrophies are more prevalent among obligate intracellular parasites and in free-living taxa with genomic attributes characteristic of ‘streamlined’ life history strategies. We predicted the amino acid biosynthetic capabilities of bacterial communities found in 12 unique habitats to investigate environmental associations with auxotrophy, using data compiled from 3813 samples spanning major aquatic, terrestrial, and engineered environments. Auxotrophic taxa were more abundant in host-associated environments (including the human oral cavity and gut) and in fermented food products, with auxotrophic taxa being relatively rare in soil and aquatic systems. Overall, this work contributes to a more complete understanding of amino acid auxotrophy across the bacterial tree of life and the ecological contexts in which auxotrophy can be a successful strategy.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Hierarchical transfer learning: an agile and equitable strategy for machine-learning interatomic models

Machine-learned interatomic models are growing in popularity due to their ability to afford near quantum-accurate predictions for complex phenomena with orders-of-magnitude greater computational efficiency. However, these models struggle when applied to systems of many element types due to the approximately exponential increase in number of parameters that must be determined. To mitigate this challenge, we present a new hierarchical transfer learning approach that allows the fitting problem to be decomposed into smaller independent and reusable parameter blocks that enable development of explicitly chemically extensible ML-IAM. Application of this strategy is demonstrated for C and N mixtures under conditions ranging from nominally ambient to ~10,000 K and 200 GPa for compositions from 0 to 100% N. Ultimately, this strategy makes model generation for chemically complex systems more tractable and efficient, facilitates comprehensive model validation, and makes ML-IAM development for problems of this nature more accessible to users with limited access to extreme computing infrastructure.

Lindsey, Rebecca K. [Univ. of Michigan, Ann Arbor,↗
DOE OSTI2023

Electromagnetic levitation containerless processing of metallic materials in microgravity: rapid solidification

Space levitation processing allows researchers to conduct benchmark tests in an effort to understand the physical phenomena involved in rapid solidification processing, including alloy thermodynamics, nucleation and growth, heat and mass transfer, solid/liquid interface dynamics, macro- and microstructural evolution, and defect formation. Supported by ground-based investigations, a major thrust is to develop and refine robust computational tools based on theoretical and applied approaches. This work is accomplished in conjunction with experiments designed for precise model validation with application to a broad range of industrial processes.

42 ENGINEERING↗
DOE OSTI2019

Six years of ecosystem-atmosphere greenhouse gas fluxes measured in a sub-boreal forest

Carbon dioxide (CO 2 ), methane (CH 4 ), and nitrous oxide (N 2 O) are the greenhouse gases largely responsible for anthropogenic climate change. Natural plant and microbial metabolic processes play a major role in the global atmospheric budget of each. We have been studying ecosystem-atmosphere trace gas exchange at a sub-boreal forest in the northeastern United States for over two decades. Historically our emphasis was on turbulent fluxes of CO 2 and water vapor. In 2012 we embarked on an expanded campaign to also measure CH 4 and N 2 O. Here we present continuous tower-based measurements of the ecosystem-atmosphere exchange of CO 2 and CH 4 , recorded over the period 2012–2018 and reported at a 30-minute time step. Additionally, we describe a five-year (2012–2016) dataset of chamber-based measurements of soil fluxes of CO 2 , CH 4 , and N 2 O (2013–2016 only), conducted each year from May to November. These data can be used for process studies, for biogeochemical and land surface model validation and benchmarking, and for regional-to-global upscaling and budgeting analyses.

54 ENVIRONMENTAL SCIENCES↗