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At least 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
NASA NTRS2024

Improved Chemistry and Attenuation Models for Communication Blackout Simulation During Mars 2020 Entry

As a blunt body enters a planetary atmosphere, a plasma forms in the hypersonic shock layer and attenuates radio communication causing signal blackout for some duration of the entry sequence. In our previous work,1 computational fluid dynamics (CFD) was applied to model the entry flow around the Mars 2020 spacecraft, including ionization and electron density throughout the flow field, and predict ultra-high frequency (UHF) radio wave attenuation due to electrons. In total, 17 chemical species and their spatial profiles are modelled around the Mars 2020 spacecraft at 11 different points in time during entry. Although the simulation predicted the onset of attenuation well, the timing of the end of the predicted blackout window significantly preceded the end time observed during the 2021 landing. The present work seeks to improve the attenuation model by accounting for the fact that electrons undergo collisions with heavier species in the flow, which is an effect that was neglected in previous analyses. It is determined that including electron collisions increases the overall magnitude of attenuation predicted especially towards the end of the measured attenuation period, improving qualitative agreement between predicted and measured attenuation to both spacecraft receiving the signal from Mars 2020. To explore the remaining uncertainty in signal attenuation predictions further, a sensitivity study is performed to investigate the impact of associative ionization and electron-impact ionization rate coefficients on the electron density predicted by CFD and on the resulting attenuation predictions. These coefficients are believed to contain up to order-of-magnitude uncertainty, and therefore may significantly affect the number density of electrons throughout the flow field. Variations in associative ionization coefficients demonstrate significant impact on the magnitude of attenuation due to variation in the electron density coming from associative ionization. However, the start and end times of the predicted signal attenuation period are only slightly impacted by said variation.

Eve Papajak↗
NASA NTRS2010

Advancements in Dual-Pump Broadband CARS for Supersonic Combustion Measurements

Space- and time-resolved measurements of temperature and species mole fractions of nitrogen, oxygen, and hydrogen were obtained with a dual-pump coherent anti-Stokes Raman spectroscopy (CARS) system in hydrogen-fueled supersonic combustion free jet flows. These measurements were taken to provide time-resolved fluid properties of turbulent supersonic combustion for use in the creation and verification of computational fluid dynamic (CFD) models. CFD models of turbulent supersonic combustion flow currently facilitate the design of air-breathing supersonic combustion ramjet (scramjet) engines. Measurements were made in supersonic axi-symmetric free jets of two scales. First, the measurement system was tested in a laboratory environment using a laboratory-scale burner (approx.10 mm at nozzle exit). The flow structures of the laboratory-burner were too small to be resolved with the CARS measurements volume, but the composition and temperature of the jet allowed the performance of the system to be evaluated. Subsequently, the system was tested in a burner that was approximately 6 times larger, whose length scales are better resolved by the CARS measurement volume. During both these measurements, weaknesses of the CARS system, such as sensitivity to vibrations and beam steering and inability to measure temperature or species concentrations in hydrogen fuel injection regions were indentified. Solutions were then implemented in improved CARS systems. One of these improved systems is a dual-pump broadband CARS technique called, Width Increased Dual-pump Enhanced CARS (WIDECARS). The two lowest rotational energy levels of hydrogen detectable by WIDECARS are H2 S(3) and H2 S(4). The detection of these lines gives the system the capability to measure temperature and species concentrations in regions of the flow containing pure hydrogen fuel at room temperature. WIDECARS is also designed for measurements of all the major species (except water) in supersonic combustion flows fueled with hydrogen and hydrogen/ethylene mixtures (N2, O2, H2, C2H4, CO, and CO2). This instrument can characterize supersonic combustion fueled with surrogate fuel mixtures of hydrogen and ethylene. This information can lead to a better understanding of the chemistry and performance of supersonic combustion fueled with cracked jet propulsion (JP)-type fuel.

Tedder, Sarah Augusta Umberger↗
DOE OSTI2023

Palladium Single-Atom (In)Stability Under Aqueous Reductive Conditions

Here, we investigate the stability and performance of single-atom Pd on TiO 2 for the selective dechlorination of 4-chlorophenol. A challenge inherent to single atoms is their high surface free energy, which results in a tendency for the surface migration and aggregation of metal atoms. This work evaluates various factors affecting the stability of Pd single-atoms, including atomic dispersion, coordination environment, and substrate properties, under reductive aqueous conditions. The transition from single atoms to clusters vastly enhanced dechlorination kinetics without diminishing carbon–chlorine bond selectivity. X-ray absorption spectroscopy analysis using both in situ and ex situ conditions followed the dynamic transformation of single atoms into amorphous clusters, which consist of a unique unsaturated coordination environment and few nanometer diameter. Importantly, the intricate relationship between stability and performance underscores the vital role of detailed characterization to properly determine the true active species for dehalogenation reactions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Synchrotron based transient x-ray absorption spectroscopy for emerging solid-state energy materials

The rational design of cutting-edge materials for an efficient solar energy conversion process is a challenging task, which demands a fundamental understanding of the mechanisms operative during the photoinduced physical and chemical reactions. In response to these issues, progress in the field has steered attention toward the use of time-resolved spectroscopic techniques to resolve the multiple intermediate species involved in these photoinduced reactions. Thanks to the advent of pump–probe technique, which leads to the development of various time-resolved spectroscopic methods, significant progress has been made in understanding the photophysical and photochemical properties (e.g., excited state dynamics, charge transfer mechanism, charge separation dynamics, etc.) of energy materials. Synchrotron-based x-ray transient absorption (XTA) spectroscopy is one of the most important time-resolved techniques to unravel the direct correlation of the material structure with their photophysical properties owing to its unique capability in directly observing electronic and structural evolution simultaneously. As a result, the aim of this work is to provide a systematic overview of the recent progress in using XTA for capturing the structural dynamics associated with excited state and charge separation dynamics in emerging solid-state energy materials.

14 SOLAR ENERGY↗
DOE OSTI2023

Quantum biological insights into CRISPR-Cas9 sgRNA efficiency from explainable-AI driven feature engineering

Abstract CRISPR-Cas9 tools have transformed genetic manipulation capabilities in the laboratory. Empirical rules-of-thumb have been developed for only a narrow range of model organisms, and mechanistic underpinnings for sgRNA efficiency remain poorly understood. This work establishes a novel feature set and new public resource, produced with quantum chemical tensors, for interpreting and predicting sgRNA efficiency. Feature engineering for sgRNA efficiency is performed using an explainable-artificial intelligence model: iterative Random Forest (iRF). By encoding quantitative attributes of position-specific sequences for Escherichia coli sgRNAs, we identify important traits for sgRNA design in bacterial species. Additionally, we show that expanding positional encoding to quantum descriptors of base-pair, dimer, trimer, and tetramer sequences captures intricate interactions in local and neighboring nucleotides of the target DNA. These features highlight variation in CRISPR-Cas9 sgRNA dynamics between E. coli and H. sapiens genomes. These novel encodings of sgRNAs enhance our understanding of the elaborate quantum biological processes involved in CRISPR-Cas9 machinery.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Vegetation Warming Experiment: Chamber and ambient plot digital camera imagery for vegetation phenology, Utqiagvik (Barrow), Alaska, 2018

Time lapse photography of experimental plots within five warming chambers (ZPWs) and paired control plots located on the Barrow Environmental Observatory (BEO), Utqiagvik, Alaska. Images were recorded from 17 June to 24 September, 2018 to capture vegetation dynamics during the growing season. Vegetation phenology, including green up and senescence were captured. Images are *.jpg files recorded daily at 30 minute intervals, from 11:00 - 14:30 Alaska daylight time (AKDT, UTC-8), using Wingscapes TimelapseCam cameras. The target species was Arctagrostis latifolia. Additional information in *.pdf and *.csv files. The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1983

ECUT: Energy Conversion and Utilization Technologies program. Heterogeneous catalysis modeling program concept

Insufficient theoretical definition of heterogeneous catalysts is the major difficulty confronting industrial suppliers who seek catalyst systems which are more active, selective, and stable than those currently available. In contrast, progress was made in tailoring homogeneous catalysts to specific reactions because more is known about the reaction intermediates promoted and/or stabilized by these catalysts during the course of reaction. However, modeling heterogeneous catalysts on a microscopic scale requires compiling and verifying complex information on reaction intermediates and pathways. This can be achieved by adapting homogeneous catalyzed reaction intermediate species, applying theoretical quantum chemistry and computer technology, and developing a better understanding of heterogeneous catalyst system environments. Research in microscopic reaction modeling is now at a stage where computer modeling, supported by physical experimental verification, could provide information about the dynamics of the reactions that will lead to designing supported catalysts with improved selectivity and stability.

Voecks, G. E.↗
NASA NTRS1984

Intercomparison of stratospheric/mesospheric data; Proceedings of the Topical Meeting, Graz, Austria, June 25-July 7, 1984

Comparative analyses of various stratospheric and mesospheric species, including aerosols, ions, ozone, and some minor species, are presented, based on measurements obtained from rocket, balloon, aircraft, and satellite missions. In addition, studies concerning temperature and density characteristics of the stratosphere and mesosphere are included, as well as discussions on the various sensing and measurement techniques. Finally, dynamics and turbulence measurements are examined; consideration is given to radar winds, solar X-ray and HF radiowave absorption, and ionization irregularities.

Ghazi, A.↗
NASA NTRS2016

TPSAS-NF1676L-23432-DND

The POLSTRACC (POlar STRAtosphere in a Changing Climate) field campaign was conducted in the Arctic during December 2015 - March 2016 to investigate the chemical, microphysical, and dynamical processes of the Arctic lowermost stratosphere and upper troposphere. The primary measurement platform for POLSTRACC was the German HALO (High Altitude LOng range) research aircraft carrying a large suite of in situ and remote sensing instruments to measure key chemical species, tracers, as well as aerosol and cloud particles and meteorological parameters. Two primary science objectives of POLSTRACC are to improve our understanding of polar stratospheric cloud (PSC) particle characteristics and formation processes and investigate the impact of Arctic cirrus clouds on radiative forcing and chlorine activation. To complement the more focused measurements from the POLSTRACC field campaign, we have used spaceborne lidar measurements from CALIPSO to characterize PSC occurrence and composition, as well as the occurrence of Arctic cirrus during the 2015-2016 season on vortex-wide scales. In this paper, we present a general overview of the 2015-2016 winter, examine in detail the evolution of PSCs and cirrus during the season, and explore the unique aspects of this season in attempt to understand the underlying physical mechanisms.

Michael C Pitts↗
DOE OSTI2022

Impact of Variable Gas Mixtures on Bubble Size Distribution and Mass Transfer in Gas Fermentation Reactors

Gas fermentation has emerged as a promising new technology for the generation of fuels and chemicals from mixtures of greenhouse and energy rich gas streams (CO2/CH4/H2/CO) via microbial bioreaction. Example pathways include biomethanation (CO2/H2 to CH4), biogas upgrading, CO fermentation and wet-waste conversion. Effective Gas-liquid mass-transfer is an important physical phenomenon that determines the design and scale-up of these systems. There is currently a knowledge-gap regarding bubble-size distributions when using a mixture of gases with vastly different properties, which can have a significant impact on overall mass-transfer. For example, hydrogen bubbles are more buoyant compared to other relatively heavier gases (CO2/CH4/CO), resulting in a large distribution of residence times and bubble sizes. This work therefore develops a deeper understanding of bubble dynamics and interphase mass transfer in such heterogenous gas mixtures through well-resolved computational models. We use a detailed multiphase computational-fluid-dynamics (CFD) model to study the impact of gas-mixtures on overall mass-transfer in bubble column and air-lift reactors. The CFD tool previously developed by the authors (1) for simulating aerobic fermentation reactors at scale is used in this study. The Reynolds-averaged mass, momentum, energy, and species transport equations are solved for interpenetrating gas and liquid phase in this model. We use a population balance-based bubble-size-distribution model that is validated against small-scale experiments in our solver. Results pertaining to multiple simulations of gas-fermentation reactors are presented where gas mixtures with varying compositions of CO2/CH4/CO/H2 are imposed at the sparger boundaries. The spatio-temporal variations in bubble-size distribution and mass transfer coefficient is analyzed for varying superficial velocities and gas-compositions for varying sizes of bubble-column and airlift reactors.

BIOMASS FUELS,MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Probing Electrode Transformation under Dynamic Operation for Alkaline Water Electrolysis

Alkaline water electrolyzers (AWEs) play a pivotal role in the realm of large-scale hydrogen production. However, AWEs face significant challenges in electrode degradation particularly under dynamic operating conditions, induced by reverse current phenomenon during frequent startup/shutdown. Herein, this study aims to rationalize the degradation mechanisms of AWEs under these conditions. A three-electrode membrane electrode assembly (MEA) setup is first utilized to decouple polarization behaviors of anode and cathode in AWEs. Following a proposed accelerated stress testing protocol, the setup allows for tracking individual electrode performance transformations during frequent reverse current operation. Integrating operando cell studies with in situ and post-mortem characterizations, it is showed that continuous formation of highly active species, nickel (oxy)hydroxides, improves the anode performance for oxygen evolution reaction. On the contrary, irreversible oxidation of nickel to β-nickel hydroxide results in a severe degradation of cathode, leading to material dissolution, poor electrical conductivity and loss of catalytic activity for hydrogen evolution reaction. These results provide insights in nickel-based electrode transformation mechanisms for alkaline water electrolysis and indicate that cathode with higher redox reversibility can potentially improve durability of AWEs under dynamic conditions.

08 HYDROGEN↗
NASA NTRS1983

Initial hot plasma composition results from the Dynamics Explorer

Initial observations from the energetic ion composition spectrometer on the DE-1 spacecraft have found mass or charge dependent processes to be operating in the vicinity of an inverted-V event in the auroral acceleration region, above the polar cap ionosphere, and in the mid-altitude dayside cusp. Separate color spectrograms for the different ion species provide a synoptic picture of these processes that can contribute significantly to our understanding of both the solar wind and the ionosphere as sources of energetic magnetospheric ions.

Shelley, E. G.↗
NASA NTRS1996

Dynamic Models for LES of Turbulent Front Propagation With a Spectral Method

Direct numerical simulation of turbulent reacting flows places extreme demands on computational resources. At the present time, simulations can be performed only for greatly simplified reaction systems and for very low Reynolds numbers. Direct simulation of more realistic cases occurring at higher Reynolds number and including multiple species and numerous chemical reactions will exceed available computational resources far into the future. Because of this, there is a clear need to develop the technique of large eddy simulation for reacting flows. Unfortunately this task is complicated by the fact that combustion arises from chemical reactions that occur at the smallest scales of the flow. Capturing the large-scale behavior without resolving the small-scale details is extremely difficult in combustion problems. Thus LES modeling for turbulent combustion encounters difficulties not present in modeling momentum transport, in which the main effect of the small scales is to provide dissipation. The difficulty is more pronounced in premixed combustion, where detailed chemistry plays an essential role in determining the flame speed (or overall burning rate); in nonpremixed combustion infinite rate chemistry can be assumed, eliminating the small scale features to a first approximation.

Im, H. G.↗
DOE OSTI2023

Breaking the Ice: A Review of Phages in Polar Ecosystems

Bacteriophages, or phages, are viruses that infect and replicate within bacterial hosts, playing a significant role in regulating microbial populations and ecosystem dynamics. However, phages from extreme environments such as polar regions remain relatively understudied due to challenges such as restricted ecosystem access and low biomass. In this study, understanding the diversity, structure, and functions of polar phages is crucial for advancing our knowledge of the microbial ecology and biogeochemistry of these environments. In this review, we will explore the current state of knowledge on phages from the Arctic and Antarctic, focusing on insights gained from -omic studies, phage isolation, and virus-like particle abundance data. Metagenomic studies of polar environments have revealed a high diversity of phages with unique genetic characteristics, providing insights into their evolutionary and ecological roles. Phage isolation studies have identified novel phage–host interactions and contributed to the discovery of new phage species. Virus-like particle abundance and lysis rate data, on the other hand, have highlighted the importance of phages in regulating bacterial populations and nutrient cycling in polar environments. Overall, this review aims to provide a comprehensive overview of the current state of knowledge about polar phages, and by synthesizing these different sources of information, we can better understand the diversity, dynamics, and functions of polar phages in the context of ongoing climate change, which will help to predict how polar ecosystems and residing phages may respond to future environmental perturbations.

09 BIOMASS FUELS↗
DOE OSTI2026

Ammonia Synthesis by a Supported Iron-Lithium Hydride Precatalyst: Silicon Nitride Support Enabled Synthesis and Nitrogen Reservoir Dynamics

Amorphous silicon nitride (Si 3 N 4 ) is an unconventional support for the chemisorption of organometallic complexes and offers potential improvements in active site stability and reactivity through enhanced metal-nitrogen covalency and orbital overlap in bonding interactions with the nitride framework. Here, we show that silicon nitride-supported iron mesityl complexes display divergent reactivity compared to their silica-supported homologues, resisting metallic particle formation under reducing pretreatment conditions (exposure to excess organolithium reagents) and maintaining active iron/lithium speciation under ammonia synthesis conditions that is absent on the oxide support. When the organometallic iron complex on silicon nitride is exposed to excess n-butyllithium, iron remains isolated, catalyzing the conversion of butyllithium to lithium hydride, resulting in a divalent iron site in a polyhydride environment. In contrast, the silica-supported complex is converted to reduced iron clusters without forming persistent isolated hydrides. These structural differences lead to markedly different catalytic behaviors under ammonia synthesis conditions. The Li/Fe/Si 3 N 4 catalyst is highly active (7.5 mol NH 3 /mol Fe/h at 300 °C, 10 bar, or 46 mol NH 3 /mol Fe/h at 400 °C, 10 bar), while both the silica-supported analog and the nonlithiated Si 3 N 4 -supported species are inactive. Notably, this activity is enhanced relative to previously reported iron-lithium hydride composite catalysts (0.43–4.1 mol NH 3 /mol Fe/h at 300 °C, 10 bar) and relative to the industrial benchmark promoted iron catalyst KM1 (3.0 mol NH 3 /mol Fe/h at 400 °C, 10 bar). The catalyst activation and LiH/LiNH x nitrogen reservoir dynamics for Li/Fe/Si 3 N 4 are studied by X-ray Absorption, Mössbauer, and in situ DRIFT spectroscopies and isotopic exchange kinetics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Adaptive clipping‐and‐redistribution algorithms for bounded and conservative high‐order interpolations applied to discontinuous and reactive flows

Abstract A new adaptive clipping‐and‐redistribution method is presented which provides bounds‐preservation for multidimensional interpolation in the context of high‐order finite‐volume discretizations with adaptive mesh refinement (AMR). The underlying finite‐volume method (FVM) for the computational fluid dynamics applications is fourth‐order accurate for smooth solutions and utilizes AMR for computational efficiency in solving multiscale problems involving turbulence and combustion. High‐order interpolation between different AMR levels is required. However, this operation often leads to numerical issues because combustion species must have physical bounds preserved. The present study overcomes two major challenges in the development of the high‐order interpolation method. First, the method needs to be bound‐preserving near extrema or discontinuities to prevent the emergence of unphysical oscillations while maintaining fourth‐order accuracy in smooth flows. Second, the method needs to satisfy the conservation requirement in multiple dimensions, particularly in the context of curvilinear coordinate transformations. Additionally, the method is designed to be localized and computationally inexpensive. The new interpolation scheme is demonstrated by solving reacting flows, which are extremely sensitive to unphysical overshoots in conserved quantities. The test problems are shock‐induced ‐ combustion and a ‐air flame in a practical bluff‐body combustor. Results show the method prevents new extrema near discontinuities while maintaining high‐order accuracy in smooth regions. In particular, the method is extremely beneficial for combustion with stiff chemistry. With the proposed new method, even if flame fronts cross AMR interfaces or new grids are created in the vicinity of the flame, solution stability is retained.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Investigating rapid alpha-decay induced aging of 238 PuO 2 by Raman Spectroscopy

Investigating alpha-decay induced aging in PuO 2 is useful in nuclear forensics; helping to determine the time since last calcination. This was previously investigate by monitoring the damage to 240 PuO 2 over the course of a few years. The rate of alpha-decay induced aging has long been assumed to scale only with the decay rate of other isotopes without direct verification. This article reports the first alpha-decay aging study of 238 PuO 2 by Raman spectroscopy. Contrary to the expected 10 days for 238 PuO 2 to reach steady state based on 240 PuO 2 studies, the alpha aging curve reached an approximate steady state ∼24–30 h after laser annealing. While the cause of the order of magnitude decrease is unknown, it is speculated that dynamic annealing could contribute to the differences in rate of induced aging. The Raman spectra of annealed and aged 238 PuO 2 matched the expected features in 239 PuO 2 and 240 PuO 2 spectra; showing no formation of new stable chemical species in the material such as secondary Pu oxide phases (e.g., Pu 4 O 9 ). In conclusion, results indicate that 238 Pu could be leveraged for rapid alpha-decay aging studies to characterize alpha-decay induced features and better understand matrix temperatures and the annealing of Frankel pair defects.

Actinide↗