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At least 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Multicomponent mutual diffusion in the warm, dense matter regime

We present a study in the warm, dense matter regime of transport properties for a ternary mixture of the isotopes of hydrogen at 5 g/cm3 at temperatures between 50 and 400 eV as well as for a quaternary system with added carbon at 20 g/cm3 and 10 eV. We determine the properties from a series of orbital-free molecular dynamics simulations and calculate the diffusion coefficients in the Maxwell–Stefan (MS) formulation. The Darken approximation, which includes only time correlations between the same atom of the same species, gives reasonable agreement with the full MS results. However, we find that the reasons for this concurrence rest with more complex, and somewhat subtle, details within the MS prescription.

Ticknor, C. (ORCID:0000000199724524)↗
DOE OSTI2025

Mineral dissolution by dimeric complexes

Mineral dissolution is typically thought to occur by the detachment of monomeric building blocks of the crystal structure, although direct evidence is rare. Using in situ high-speed atomic force microscopy to examine step-edge retreat dynamics at high resolution, we report that the dissolution of gibbsite in alkaline solutions occurs mainly by the release of aluminate dimers, which subsequently dissociate into the monomeric species that dominate the solution. Here, the observed dissolution anisotropy is readily explained by this mechanism, which was further supported by density functional tight-binding simulations of detachment activation energies. Recognition that such polynuclear dissolution mechanisms exist may enable an improved understanding of processes regulating mineral dissolution rates in nature and industry.

atomic force microscopy↗
DOE OSTI2026

Genomic analysis of Klebsiella aerogenes circulating in New Mexico

Klebsiella aerogenes is an opportunistic pathogen and a growing cause of healthcare-associated infections, characterized by multidrug resistance and the emergence of global high-risk clones. However, regional genomic surveillance data remain limited. Here, we sought to characterize the population structure, transmission dynamics and resistance mechanisms of clinical K. aerogenes in Albuquerque, New Mexico. We sequenced 177 clinical isolates collected between 2021 and 2023. We also developed a novel, species-specific PopPUNK database to facilitate rapid, high-resolution typing. The New Mexico K. aerogenes population was diverse but dominated by two global pandemic lineages, ST93 (47.5%) and ST4 (7.9%), which were significantly enriched for the virulence factors yersiniabactin and colibactin. Genomic evidence for recent local transmission was rare, with only four putative transmission pairs identified. The resistome was characterized by intrinsic and adaptive mutations. Nearly all isolates possessed gyrA mutations associated with decreased fluoroquinolone susceptibility. Mutations in the AmpC regulator AmpD and the outer membrane porin Omp36 were common, particularly within the dominant ST93 lineage. These mutations have been associated with increased AmpC-mediated carbapenem resistance. Our findings underscore the critical importance of genomic surveillance to monitor the transmission and evolution of adaptive resistance.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Opportunities to advance the synthesis of ecology and evolution

Despite decades of research on the interactions between ecology and evolution, opportunities still remain to further integrate the two disciplines, especially when considering multispecies systems. Here, we discuss two such opportunities. First, the traditional emphasis on the distinction between evolutionary and ecological processes should be further relaxed as it is particularly unhelpful in the study of microbial communities, where the very notion of species is hard to define. Second, key processes of evolutionary theory such as adaptation should be exported to hierarchical levels higher than populations to make sense of biodiversity dynamics. Together, we argue that broadening our perspective of eco-evolutionary dynamics to be more inclusive of all biodiversity, both phylogenetically and hierarchically, will open up fertile new research directions and help us to address one of the major scientific challenges of our time, that is, to understand and predict changes in biodiversity in the face of rapid environmental change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Digital Twin for Chemical Science (DTCS) v0.01

Directly visualizing the trajectories of chemistry can unravel novel insights into the behavior of catalysts, gas phase reactions, photo-induced dynamics, and building blocks for quantum information processing. The ability of explicitly identifying, tracking, and tagging the exchange of matter, hence the annihilation and creation of new chemical species, can be best realized through a close coupling of theory and experiment. While the synchrotron-based characterization facilities propelled rapidly in its hardware, providing higher brightness, better resolution, and more precision, the software infrastructure is lagging. We developed DTCS (Digital Twin for Chemical Science) v.01, a central platform that faithfully mimics advanced instrumentations in Scientific User Facilities, by solving a variety of technical challenges in data acquisition, analysis, and model-driven interpretation. Rooted in physics and accelerated by AI, we validated this concept by direct comparison with precise experimental X-ray Photoelectron Spectroscopy (XPS) observations using a ubiquitous metal-water interfacial scenario, i.e., Ag/H2O as our main narrative. The DTCS v.01 input mirrors how the bench chemists work, with the output directly linked to the end station computer, thereby providing a user-friendly, knowledge-driven, and accessible user experience with mechanistic insights standardized in a way that are ready to be published, versioned, and transferred flexibly.

Qian, Jin↗
DOE OSTI2020

Soil microbial function and fungal community data along an ectomycorrhizal basal area gradient, Vermont, May 2019

Mycorrhizal fungi can affect soil organic matter cycling through several mechanisms including priming, nutrient competition, and direct enzyme production. Differences in nutrient foraging strategies between ectomycorrhizal (EcM) and arbuscular mycorrhizal (AM) fungi produce divergent belowground dynamics: where EcM can take up organic nitrogen and directly break down SOM by producing enzymes, AM fungi are limited to scavenging mineral N. EcM-associated tree species also have leaf litter with relatively higher ratios of carbon to nitrogen (C:N), and belowground saprotrophic communities more dominated by fungi. Consequently, free-living microbes in EcM-dominated soils should experience nitrogen limitation, with subsequent increases in enzyme production and decreased carbon use efficiency (CUE). However, the relative importance of the effects of substrate quality and fungal community composition on enzyme production and CUE are unclear. To assess this distinction, we sampled the organic horizon and 10 cm of the mineral horizon in northern temperate forest soils along a gradient of EcM dominance (see SCxTS_DBH.csv for full tree species information). We characterized fungal community composition by measuring EcM relative abundances from extracted fungal DNA (To run raw ASV data through R code, use SCxTS_ASV_taxonomy.csv, and R code ITS_processing.Rmd; to see processed data with EcM relative abundance, use file SCxTS_sum_afitch_Feb18.20.csv) and the fungal to bacterial ratios (see data file SCxTS_plfa.csv) from phospholipid fatty acid analysis. Soil microbial functions were measured as potential activities of five hydrolytic and two oxidative enzymes ( To run raw data through R code us SCxTS_metadata.csv, hydrolytic_oxidative_raw.csv, MUBraw.csv, Enzyme_soilweight.csv, and incubationtime.csv, and R code SCxTS_enzymes.Rmd; to use Enzyme data ready to run through statistics code, use file Enzyme.data.csv) and microbial carbon use efficiency (see file SCxTS_CUE.csv and for full calculations file 18O_CUEcalcs_SCxTS_2019.xlsx). We assessed soil substrate quality as the soil carbon:nitrogen ratio (See file Organic_CN.csv). Statistical analysis can be run using R code from file SCxTS_analysis.Rmd.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Islet: interpolation semi-Lagrangian element-based transport

Abstract. Advection of trace species, or tracers, also called tracer transport, in models of the atmosphere and other physical domains is an important and potentially computationally expensive part of a model's dynamical core. Semi-Lagrangian (SL) advection methods are efficient because they permit a time step much larger than the advective stability limit for explicit Eulerian methods without requiring the solution of a globally coupled system of equations as implicit Eulerian methods do. Thus, to reduce the computational expense of tracer transport, dynamical cores often use SL methods to advect tracers. The class of interpolation semi-Lagrangian (ISL) methods contains potentially extremely efficient SL methods. We describe a finite-element ISL transport method that we call the interpolation semi-Lagrangian element-based transport (Islet) method, such as for use with atmosphere models discretized using the spectral element method. The Islet method uses three grids that share an element grid: a dynamics grid supporting, for example, the Gauss–Legendre–Lobatto basis of degree three; a physics parameterizations grid with a configurable number of finite-volume subcells per element; and a tracer grid supporting use of Islet bases with particular basis again configurable. This method provides extremely accurate tracer transport and excellent diagnostic values in a number of verification problems.

58 GEOSCIENCES↗
NASA NTRS1980

Bennett ion mass spectrometers on the Pioneer Venus Bus and Orbiter

Identical Bennett radio-frequency ion mass spectrometer instruments on the Pioneer Venus Bus and Orbiter have provided the first in-situ measurements of the detailed composition of the planet's ionosphere. The sensitivity, resolution, and dynamic range are sufficient to provide measurements of the solar-wind-induced bow-shock, the ionopause, and highly structured distributions of up to 16 thermal ion species within the ionosphere. The use of adaptive scan and detection circuits and servo-controlled logic for ion mass and energy analysis permits detection of ion concentrations as low as 5 ions/cu cm and ion flow velocities as large as 9 km/sec for O(+). A variety of commandable modes provides ion sampling rates ranging from 0.1 to 1.6 sec between measurements of a single constituent. A lightweight sensor and electronics housing are features of a compact instrument package.

Taylor, H. A., Jr.↗
NASA NTRS1987

Effect of an oxygen plasma on uncoated thin aluminum reflecting films

Thin aluminum films were considered for use as a reflective surface for solar collectors on orbiting solar dynamic power systems. A matter of concern is the durability of such reflective coatings against oxidative attack by highly reactive neutral atomic oxygen, which is the predominate chemical specie in low Earth orbit. Research to date was aimed at evaluating the protective merit of thin dielectric coatings over the aluminum or other reflective metals. However, an uncoated aluminum reflector may self-protect by virtue of the oxide formed from its exposed surface, which constitutes a physical barrier to further oxidation. This possibility was investigated, and an attempt was made to characterize the effects of atomic oxygen on thin Al films using photomicrographs, scanning electron microscopy, spectrophotometry, Auger analysis, and mass measurements. Data collected in a parallel effort is discussed for its comparative value. The results of the investigation of uncoated aluminum supported the self-protection hypothesis, and importantly, it was found that long term specular reflectance for uncoated aluminum exceeded that of Al and Ag reflectors with dielectric coatings.

Parsons, Roger L.↗
NASA NTRS1992

A pressure correction method for the calculation of compressible chemical reacting flows

A recently developed noniterative method for the solution of the transient fluid flow equations at all speed is extended to handle chemical reacting flows. The species conservation equations are loosely coupled into the predictor/multicorrector sequence of the solution procedure. A split-operator method separates the chemical kinetics terms from the fluid-dynamical terms, as well as an implicit differencing method enhance the numerical stability. The method was applied for turbulent diffusion flame calculations and for the analyses of high pressure, axisymmetric turbulent hypersonic nozzle flows. The diffusion flame results were compared with a similar pressure method for fast chemistry integration scheme without operator-splitting. Simulations of the nozzle flow indicated that the nonideal intermolecular effects must be included in the analysis and design of high pressure hypersonic nozzle.

Chen, Z. J.↗
NASA NTRS1993

Middle and upper atmosphere results; Proceedings of the Topical Meeting of the Interdisciplinary Scientific Commission C (Meetings C2 and C3) of the COSPAR 28th Plenary Meeting, The Hague, Netherlands, June 25-July 6, 1990

Papers are first presented on atmospheric trace species, with particular attention given to stratospheric trace species and possible improvements to reference atmospheres. The equatorial thermosphere and aeronomy are considered with reference to models and San Marco satellite/ground-based observations. Papers on the coupling of dynamic, radiative, and chemical processes in the middle atmosphere are also presented.

Keating, G. M.↗
NASA NTRS1995

Self-consistent solar wind-LISM interaction including neutrals: A 4-fluid model

We investigate the interaction between the heliosphere and local interstellar medium, including charge-exchange self-consistently between the neutral and ionized components. The system is modelled as consisting of neutral hydrogen, protons and electrons. The electrons are assumed to contribute to the dynamics via a pressure that is everywhere equal to the proton pressure. The fluid equations for the protons and hydrogen are solved self-consistently, assuming the two species interact only via charge exchange. The protons are treated as a single isotropic fluid. The hydrogen is decomposed into three isotropic fluids: hydrogen of interstellar origin with characteristic temperature of approximately 104 K, hydrogen produced via charge exchange in the post-shock solar wind, with characteristic temperature of approximately 105 K, and hydrogen produced via charge exchange in the supersonic solar wind, relatively cool but expanding radially outward with the solar wind speed. Two-Dimensional time-dependent numerical simulations of this system are performed to calculate the number density, temperature and bulk velocity of neutral hydrogen and plasma everywhere in the heliosphere. These quantities are compared to relevant solar wind observations. Implications for the pick-up process in the supersonic solar wind, as well as heating and deceleration of the wind, are addressed.

Williams, L. L.↗
NASA NTRS1999

Combustion Instabilities Modeled

NASA Lewis Research Center's Advanced Controls and Dynamics Technology Branch is investigating active control strategies to mitigate or eliminate the combustion instabilities prevalent in lean-burning, low-emission combustors. These instabilities result from coupling between the heat-release mechanisms of the burning process and the acoustic flow field of the combustor. Control design and implementation require a simulation capability that is both fast and accurate. It must capture the essential physics of the system, yet be as simple as possible. A quasi-one-dimensional, computational fluid dynamics (CFD) based simulation has been developed which may meet these requirements. The Euler equations of mass, momentum, and energy have been used, along with a single reactive species transport equation to simulate coupled thermoacoustic oscillations. A very simple numerical integration scheme was chosen to reduce computing time. Robust boundary condition procedures were incorporated to simulate various flow conditions (e.g., valves, open ends, and choked inflow) as well as to accommodate flow reversals that may arise during large flow-field oscillations. The accompanying figure shows a sample simulation result. A combustor with an open inlet, a choked outlet, and a large constriction approximately two thirds of the way down the length is shown. The middle plot shows normalized, time-averaged distributions of the relevant flow quantities, and the bottom plot illustrates the acoustic mode shape of the resulting thermoacoustic oscillation. For this simulation, the limit cycle peak-to-peak pressure fluctuations were 13 percent of the mean. The simulation used 100 numerical cells. The total normalized simulation time was 50 units (approximately 15 oscillations), which took 26 sec on a Sun Ultra2.

Paxson, Daniel E.↗
NASA NTRS2020

Implicit Large-Eddy Simulations of Hot and Cold Supersonic Jets in Loci-CHEM

Turbulence is a critical factor in most aero- and propulsion-related flows. For many years, the industry-standard approach to incorporating the effect of turbulence in computational fluid dynamics (CFD)calculations has been the Reynolds Averaged Navier Stokes (RANS) modeling approach. RANS implicitly time-averages turbulent motion, and models its effect on the mixing of species, momentum, and energy in a flow field. The approach is economical and often allows a CFD calculation to proceed to steady-state. However, it makes several simplifying assumptions, and the results will only be as good as the RANS turbulence model. Meanwhile, the last two decades have witnessed rapid and explosive growth in computational power, the development of CFD codes which scale well over thousands of processors, and the refinement of unstructured grid-generation tools which facilitate rapid surface and volume gridding of complex geometries. CFD engineering calculations of 108– 109 finite-volume cells have become routine. Thus, large eddy simulation (LES), which attempts to directly resolve the unsteady motion of the largest scales of turbulence, is increasingly of interest for many fluids engineering problems. Additionally, hybrid RANS-LES approaches such as Spalart’s Detached Eddy Simulation (DES), which attempt to marry the best strengths of both methods, are in active use and development. Because it seeks to accurately resolve the unsteady motion of the largest scales of turbulence, LES places certain requirements on the numerical method used to discretize and advance the Navier Stokes equations. In particular, LES requires high time accuracy and minimal intrinsic numerical dispersion and dissipation over a wide range of length scales.

C I Morris↗
NASA NTRS2022

Effects of Amazonian Flying Rivers on Frog Biodiversity and Populations in the Atlantic Rainforest

Given the speed at which humans are changing the climate, species with high degrees of endemism may not have time to avoid extinction through adaptation. We investigated through teleconnection analysis the origin of rainfall that determines the phylogenetic diversity of rainforest frogs and the effects of microclimate differences in shaping the morphological traits of isolated populations (which contribute to greater phylogenetic diversity and speciation). We also investigated through teleconnection analysis how deforestation in Amazonia can affect ecosystem services that are fundamental to maintaining the climate of the Atlantic rainforest biodiversity hotspot. Seasonal winds known as flying rivers carry water vapor from Amazonia to the Atlantic Forest, and the breaking of this ecosystem service could lead Atlantic Forest species to population decline and extinction in the short term. Our results suggest that the selection of morphological traits that shape Atlantic Forest frog diversity and their population dynamics are influenced by the Amazonian flying rivers. Our results also suggest that the increases of temperature anomalies in the Atlantic Ocean due to global warming and in the Amazon forest due to deforestation are already breaking this cycle and threaten the biodiversity of the Atlantic Forest hotspot.

anurans↗
DOE OSTI2023

Warming decreases desert ecosystem functioning by altering biocrusts in drylands

Warming and precipitation fluctuations are changing desert ecosystems in global drylands. However, the effects of climate change on keystone species such as cryptogamic biocrust in drylands remain relatively under-investigated, even though biocrusts play a vital role in desert ecosystems. Here we conducted a long-term experiment (14 years) to simulate the responses of two main types of biocrusts to warming coupled with reduction in precipitation that was achieved by open-top chambers (OTCs) to simulate the predicted warming and precipitation decreasing under climate change scenario. We also conduct a structural analysis to evaluate the resulting changes in desert ecosystem functioning (carbon and nitrogen cycling). Neither warming and corresponding rainfall reduction treatments had a negative effect on lichen species richness, but both treatments reduced lichen cover and biomass. The negative effects of warming on moss-dominated crusts were much greater than those on lichen-dominated crusts. Although mosses and lichens had varying degree responses to warming, the loss of mosses and decreased lichen cover and biomass, as well as the shortening of the wet time, resulted in a reduction in carbon and nitrogen fixation, soil enzyme activity and water-holding capacity of biocrusts and topsoil. These impacts collectively change the water balance of drylands and weaken the hydrological and biogeochemical function of biocrusts. Synthesis and applications: Results from this long-term experiment suggest that the ecosystem C and N cycling and water balance of global drylands may be highly impacted by climate change, in part because of the response of biocrusts, which contribute an important implication for both dryland restoration and earth system dynamics.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2000

Solar Wind Influence on the Oxygen Content of Ion Outflow in the High Altitude Polar Cap During Solar Minimum Conditions

We correlate solar wind and IMF properties with the properties of O(+) and H(+) in the polar cap in early 1996 during solar minimum conditions at altitudes between 5.5 and 8.9 Re geocentric using the Thermal Ion Dynamics Experiment (TIDE) on the POLAR satellite. Throughout the high altitude polar cap, we observe H(+) to be more abundant than O(+). H(+) is a significant fraction of both the ionosphere and the solar wind, and O(+) is not a significant species in the solar wind. O(+) is the major species in the ionosphere so the faction of O(+) present in the magnetosphere is commonly used as a measure of the ionospheric contribution to the magnetosphere. For these reasons, 0+ is of primary interest in this study. We observe O(+) to be most abundant at lower latitudes when the solar wind speed is low (and low Kp), and at higher solar wind speeds (and high Kp) O(+) is observed across most of the polar cap. We also find that O(+) density and parallel flux are well organized by solar wind dynamic pressure; they both increase with solar wind dynamic pressure. H(+) is not as highly correlated with solar wind and IMF parameters, but H(+) density and parallel flux have some negative correlation with IMF By, and some positive correlation with VswBIMF. In this solar minimum data set, H(+) is dominant so that contributions of this plasma to the plasma sheet would have a very low O(+) to H(+) ratio.

Elliott, Heather A.↗