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At least 1,135 records · Page 63
All sourcesNASA NTRSDOE OSTI
NASA NTRS2006

Theoretical Modeling of Formic Acid (HCOOH), Formate (HCOO(-)), and Ammonia (NH(4)) Vibrational Spectra in Astrophysical Ices

Ions embedded in icy grain mantles are thought to account for various observed infrared spectroscopic features, particularly in certain young stellar objects. The dissociation of formic acid (HCOOH) in astrophysical ices to form the formate ion (HCOO(-)) was modeled with density functional theory cluster calculations. Like isocyanic acid (HOCN), HCOOH was found to spontaneously deprotonate when sufficient water is present to stabilize charge transfer complexes. Both ammonia and water can serve as proton acceptors, yielding ammonium (NH4(+)) and hydronium (H3O(+)) counterions. Computed frequencies of weak infrared features produced by stretching and bending modes in both HCOO(-) and HCOOH were compared with experimental and astronomical data. Our results confirm laboratory assignments that a band at 1381 cm(exp -1) can be attributed to the CH bend in either HCOO(-) or HCOOH, but a band at 1349 cm(exp -1) corresponds to CO stretching in HCOO(-). Another feature at 1710 cm(exp -1) (5.85 m) can possibly be assigned to a CO stretching mode in HCOOH, as suggested by experiment, but the agreement is less satisfactory. In addition, we examine and analyze spectroscopic features associated with NH+4, both as a counterion to HCOO(-) or OCN(-) and in isolation, in order to compare with experimental and astronomical data in the 7 m region.

Park, Jin-Young↗
NASA NTRS1991

Component mode damping assignment techniques

A relation between the system modal damping matrix and the component modal damping matrix is derived from First Principles. An optimization problem is then formulated to select all the component modes' damping ratios that best satisfy the above derived relation. A weighting matrix is used in the cost functional to stress the relative importance of the diagonal terms in the damping matrix. Inequality constraints are also added to the optimization problem to pick only nonnegative component modes' damping factors. The optimization problem may be solved algebraically or iteratively. The proposed techniques are successfully used on a high order, finite element model of the Galileo spacecraft.

Lee, Allan Y.↗
DOE OSTI2021

Metallofullerene photoswitches driven by photoinduced fullerene-to-metal electron transfer

We report on the discovery and detailed exploration of the unconventional photo-switching mechanism in metallofullerenes, in which the energy of the photon absorbed by the carbon cage π-system is transformed to mechanical motion of the endohedral cluster accompanied by accumulation of spin density on the metal atoms. Comprehensive photophysical and electron paramagnetic resonance (EPR) studies augmented by theoretical modelling are performed to address the phenomenon of the light-induced photo-switching and triplet state spin dynamics in a series of Y x Sc 3-x N@C 80 (x = 0–3) nitride clusterfullerenes. Variable temperature and time-resolved photoluminescence studies revealed a strong dependence of their photophysical properties on the number of Sc atoms in the cluster. All molecules in the series exhibit temperature-dependent luminescence assigned to the near-infrared thermally-activated delayed fluorescence (TADF) and phosphorescence. The emission wavelengths and Stokes shift increase systematically with the number of Sc atoms in the endohedral cluster, whereas the triplet state lifetime and S 1 –T 1 gap decrease in this row. For Sc 3 N@C 80 , we also applied photoelectron spectroscopy to obtain the triplet state energy as well as the electron affinity. Spin distribution and dynamics in the triplet states are then studied by light-induced pulsed EPR and ENDOR spectroscopies. The spin–lattice relaxation times and triplet state lifetimes are determined from the temporal evolution of the electron spin echo after the laser pulse. Well resolved ENDOR spectra of triplets with a rich structure caused by the hyperfine and quadrupolar interactions with 14 N, 45 Sc, and 89 Y nuclear spins are obtained. The systematic increase of the metal contribution to the triplet spin density from Y 3 N to Sc 3 N found in the ENDOR study points to a substantial fullerene-to-metal charge transfer in the excited state. These experimental results are rationalized with the help of ground-state and time-dependent DFT calculations, which revealed a substantial variation of the endohedral cluster position in the photoexcited states driven by the predisposition of Sc atoms to maximize their spin population.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Mechanistic roles of metal- and ligand-protonated species in hydrogen evolution with [Cp*Rh] complexes

Protonation reactions involving organometallic complexes are ubiquitous in redox chemistry and often result in the generation of reactive metal hydrides. However, some organometallic species supported by η 5 -pentamethylcyclopentadienyl (Cp*) ligands have recently been shown to undergo ligand-centered protonation by direct proton transfer from acids or tautomerization of metal hydrides, resulting in the generation of complexes bearing the uncommon η 4 -pentamethylcyclopentadiene (Cp*H) ligand. Here, time-resolved pulse radiolysis (PR) and stopped-flow spectroscopic studies have been applied to examine the kinetics and atomistic details involved in the elementary electron- and proton-transfer steps leading to complexes ligated by Cp*H, using Cp*Rh(bpy) as a molecular model (where bpy is 2,2′-bipyridyl). Stopped-flow measurements coupled with infrared and UV-visible detection reveal that the sole product of initial protonation of Cp*Rh(bpy) is [Cp*Rh(H)(bpy)] + , an elusive hydride complex that has been spectroscopically and kinetically characterized here. Tautomerization of the hydride leads to the clean formation of [(Cp*H)Rh(bpy)] + . Variable-temperature and isotopic labeling experiments further confirm this assignment, providing experimental activation parameters and mechanistic insight into metal-mediated hydride-to-proton tautomerism. Spectroscopic monitoring of the second proton transfer event reveals that both the hydride and related Cp*H complex can be involved in further reactivity, showing that [(Cp*H)Rh] is not necessarily an off-cycle intermediate, but, instead, depending on the strength of the acid used to drive catalysis, an active participant in hydrogen evolution. Identification of the mechanistic roles of the protonated intermediates in the catalysis studied here could inform design of optimized catalytic systems supported by noninnocent cyclopentadienyl-type ligands.

08 HYDROGEN↗
DOE OSTI2022

In-beam γ-ray spectroscopy of 32 Mg via direct reactions

Background: The nucleus 32 Mg (N=20 and Z=12) plays a central role in the so-called “island of inversion,” where in the ground states sd-shell neutrons are promoted to the fp-shell orbitals across the shell gap, resulting in the disappearance of the canonical neutron magic number N=20. Purpose: The primary goals of this work are to extend the level scheme of 32Mg, provide spin-parity assignments to excited states, and discuss the microscopic structure of each state through comparisons with theoretical calculations. Method: In-beam γ-ray spectroscopy of 32 Mg was performed using two direct-reaction probes: one-neutron (two-proton) knockout reactions on 33 Mg ( 34 Si). Final-state exclusive cross sections and parallel momentum distributions were extracted from the experimental data and compared with eikonal-based reaction model calculations combined with shell-model overlap functions. Results: Owing to the remarkable selectivity of the one-neutron and two-proton knockout reactions, a significantly updated level scheme for 32 Mg, which exhibits negative-parity intruder and positive-parity normal states, was constructed. The experimental results were confronted with four different nuclear structure models. Conclusions: In some of these models, different aspects of 32 Mg and the transition into the island of inversion are well described. However, unexplained discrepancies remain, and, even with the help of these state-of-the-art theoretical approaches, the structure of this key nucleus is not yet fully captured.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Identifying Suspect Instrument Intervals Using Midnight Noise Time Histories

With an intense work ethic, and high levels of devotion to their craft, seismologists continue to battle the elements and wrestle with complex logistics in their efforts to field instrumentation over the entire globe. We are fortunate to see data volumes accelerating in size, and quality continuing to improve; for example, universal timing issues can now be considered rare. However, instrument response issues are still common, and can hinder research that seeks to understand amplitudes of seismic wavefields. We are interested in using the accumulations of seismic data to develop models that will predict high frequency (0.2-20 Hz, and higher) signal amplitudes for explosion monitoring purposes over broad areas, which requires large data sets and extensive quality control. To identify response and station health issues, we have collected noise time histories for global seismic data, focusing on measurements near (but not restricted to) midnight to eliminate diurnal variations, and have manually determined time intervals that appear inconsistent with background behavior. We assign descriptive labels, but do not attempt to diagnose causes. We use these intervals to discard data. To date, we have examined 39,260 channels from 11,105 stations, heavily weighted toward IRIS holdings, dates through 2017 (depending on station, roughly the date we started our manual review), bands between 1 and 8 Hz, finding 24,733 anomalous time intervals. The great majority (90%) of these intervals appear to be shifts of constant offset, often bounded by times of known instrument changes, likely the result of poor documentation of response parameters at one of many stages between the field and the plotter. We hope these results can be of use to our colleagues, and would encourage community efforts to diagnose anomalous behavior, and fix poor responses. We also hope these results will support automation efforts, including application of supervised learning techniques.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Incorporating new locations into a hydrodynamic model using ArcGIS Pro

ALGE3D is a 3-D hydrodynamic model developed at the Savannah River National Laboratory to predict pollutant dispersion. The model has several predefined locations incorporated, however adding new locations into ALGE3D is manually intensive and time-consuming. In the event of an emergency, ALGE3D can only be used if an event occurs at one of the predefined locations incorporated into the GUI. This project focuses on streamlining the integration of new locations into ALGE3D by utilizing tools in ArcGIS Pro. The Stream Order tool was used to delineate streams and assign them an order, using the Strahler method, versus manually defining these streams in Microsoft Excel. This work advances development to turn ALGE3D into a product for emergency response use by allowing the user to incorporate a new location into ALGE3D quickly, should an event occur at a location that is not already predefined.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1984

Comments on the ultraviolet spectrum of gamma(2) Velorum

A table of spectral features, including narrow, very broad, and 'photospheric' lines, in the ultraviolet spectrum of the Wolf-Rayet binary gamma(2) Velorum is given together with radial velocities at phase 0.99. The very broad lines display P Cygni profiles. Ten weak absorption features are tentatively assigned to blends of numerous lines of Fe IV, and three other similar features are possibly due to Fe V blends. These iron lines appear to be associated with the Wolf-Rayet component. The narrow features are present with a wide range of ionization. The Si IV, and probably C IV, features are circumstellar, while the other narrow absorptions are either interstellar or possibly a combination of interstellar and circumstellar. A model is proposed for the outer layers of the extended envelope of the Wolf-Rayet star.

Sahade, J.↗
DOE OSTI2020

Evaluation of genetic diversity, agronomic traits, and anthracnose resistance in the NPGS Sudan Sorghum Core collection

The United States Department of Agriculture (USDA) National Plant Germplasm System (NPGS) sorghum core collection contains 3011 accessions randomly selected from 77 countries. Genomic and phenotypic characterization of this core collection is necessary to encourage and facilitate its utilization in breeding programs and to improve conservation efforts. In this study, we examined the genome sequences of 318 accessions belonging to the NPGS Sudan sorghum core set, and characterized their agronomic traits and anthracnose resistance response. We identified 183,144 single nucleotide polymorphisms (SNPs) located within or in proximity of 25,124 annotated genes using the genotyping-by-sequencing (GBS) approach. The core collection was genetically highly diverse, with an average pairwise genetic distance of 0.76 among accessions. Population structure and cluster analysis revealed five ancestral populations within the Sudan core set, with moderate to high level of genetic differentiation. In total, 171 accessions (54%) were assigned to one of these populations, which covered 96% of the total genomic variation. Genome scan based on Tajima’s D values revealed two populations under balancing selection. Phenotypic analysis showed differences in agronomic traits among the populations, suggesting that these populations belong to different ecogeographical regions. A total of 55 accessions were resistant to anthracnose; these accessions could represent multiple resistance sources. Genome-wide association study based on fixed and random model Circulating Probability (farmCPU) identified genomic regions associated with plant height, flowering time, panicle length and diameter, and anthracnose resistance response. Integrated analysis of the Sudan core set and sorghum association panel indicated that a large portion of the genetic variation in the Sudan core set might be present in breeding programs but remains unexploited within some clusters of accessions. The NPGS Sudan core collection comprises genetically and phenotypically diverse germplasm with multiple anthracnose resistance sources. Population genomic analysis could be used to improve screening efforts and identify the most valuable germplasm for breeding programs. The new GBS data set generated in this study represents a novel genomic resource for plant breeders interested in mining the genetic diversity of the NPGS sorghum collection.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2005

A Perfect View of Vesta: Creating Pointing Observations for the Dawn Spacecraft on Asteroid 4 Vesta

The Dawn spacecraft has a timely and clever assignment in store. It will take a close look at two intact survivors from the dawn of the solar system (asteroids 4 Vesta and 1 Ceres) to understand more about solar system origin and evolution. To optimize science return, Dawn must make carefully designed observations on approach and in survey orbit, high altitude mapping orbit, and low altitude mapping orbit at each body. In this report, observations outlined in the science plan are modeled using the science opportunity analyzer program for the Vesta encounter. Specifically, I encoded Dawn's flight rules into the program, modeled pointing profiles of the optical instruments (framing camera, visible infrared spectrometer) and mapped their fields of view onto Vesta's surface. Visualization of coverage will provide the science team with information necessary to assess feasibility of alternative observation plans. Dawn launches in summer 2006 and ends its journey in 2016. Instrument observations on Vesta in 2011 will supply detailed information about Vesta's surface and internal structure. These data will be used to analyze the formation and history of the protoplanet and, therefore, complete an important step in understanding the development of our solar system.

Hay, Katrina M.↗
NASA NTRSDate not supplied

Objectively Identifying Transverse Cirrus Bands in Tropical Cyclones using a Convolutional Neural Network

Transverse cirrus bands (TCBs) are bands of upper-level clouds regularly seen in mesoscale and synoptic-scale weather systems. In tropical cyclones, their appearance has been subjectively linked to intensification and the diurnal cycle. However, these hypothesized relationships have not been rigorously tested due to the subjective nature of TCBs in satellite images. A machine learning technique that successfully identifies TCBs objectively in imagery from the GOES-16 Advanced Baseline Imager (ABI) has been developed to solve this problem. The technique uses a U-Net convolutional neural network (CNN) that assigns a probability to each pixel in an image based on the likelihood of the pixel being associated with a TCB. Using the U-Net CNN, a database of TCBs from 2019 to 2022 was developed for the Atlantic tropical cyclone basin by defining an appropriate probability threshold that defines the difference between TCB and non-TCB pixels. This threshold is where the Jaccard score, calculated using manually identified TCBs and model identified TCBs, is maximized. Statistics for TCB occurrence will also be presented, including the relationships between TCBs and storm relative motion, shear relative direction, cardinal direction, tropical cyclone intensity, tropical cyclone intensification rates, and time of day.

John Mark Mayhall↗
DOE OSTI2026

2012-2013 Delaware Valley Household Travel Survey

The 2012-2013 Delaware Valley Household Travel Survey collected data for multiple planning purposes such as the calibration of a new activity-based travel demand model. It features data from households across nine counties in the region, including southern New Jersey and southeastern Pennsylvania. The Delaware Valley Regional Planning Commission (DVRPC) sponsored the survey, which was administered by Abt Srbi Inc. A sampling strategy was designed to recruit households for survey participation that would best represent overall regional travel trends. Households were selected randomly, but with special consideration given to under-represented geographies and transit propensity. On their assigned travel day, households were asked to record all trips made within a 24-hour period. Additionally, select households were chosen to participate in a wearable global positioning system (GPS) technology-based component of the study. A total of 811 participants wore the GPS system.

1Hz data↗
NASA NTRS1975

Design and simulation of a descent controller for strategic four-dimensional aircraft navigation

A time-controlled navigation system applicable to the descent phase of flight for airline transport aircraft was developed and simulated. The design incorporates the linear discrete-time sampled-data version of the linearized continuous-time system describing the aircraft's aerodynamics. Using optimal linear quadratic control techniques, an optimal deterministic control regulator which is implementable on an airborne computer is designed. The navigation controller assists the pilot in complying with assigned times of arrival along a four-dimensional flight path in the presence of wind disturbances. The strategic air traffic control concept is also described, followed by the design of a strategic control descent path. A strategy for determining possible times of arrival at specified waypoints along the descent path and for generating the corresponding route-time profiles that are within the performance capabilities of the aircraft is presented. Using a mathematical model of the Boeing 707-320B aircraft along with a Boeing 707 cockpit simulator interfaced with an Adage AGT-30 digital computer, a real-time simulation of the complete aircraft aerodynamics was achieved. The strategic four-dimensional navigation controller for longitudinal dynamics was tested on the nonlinear aircraft model in the presence of 15, 30, and 45 knot head-winds. The results indicate that the controller preserved the desired accuracy and precision of a time-controlled aircraft navigation system.

Lax, F. M.↗
NASA NTRS2022

Aerosol Detection from the Cloud Aerosol Transport System on the International Space Station: Algorithm Overview and Implications for Diurnal Sampling

Concentrations of particulate aerosols and their vertical placement in the atmosphere determine their interaction with the Earth system and their impact on air quality. Space-based lidar, such as the Cloud–Aerosol Transport System (CATS) technology demonstration instrument, is well-suited for determining the vertical structure of these aerosols and their diurnal cycle. Through the implementation of aerosol-typing algorithms, vertical layers of aerosols are assigned a type, such as marine, dust, and smoke, and a corresponding extinction-to-backscatter (lidar) ratio. With updates to the previous aerosol-typing algorithms, we find that CATS, even as a technology demonstration, observed the documented seasonal cycle of aerosols, comparing favorably with the Cloud–Aerosol Lidar with Orthogonal Polarization (CALIOP) space-based lidar and the NASA Modern-Era Retrospective Analysis for Research and Applications, Version 2 (MERRA-2) model reanalysis. By leveraging the unique orbit of the International Space Station, we find that CATS can additionally resolve the diurnal cycle of aerosol altitude as observed by ground-based instruments over the Maritime Continent of Southeast Asia.

Edward P Nowottnick↗
DOE OSTI2021

Adaptive Control for Residential HVAC Systems to Support Grid Services

In this paper, we propose an adaptive control strategy for residential buildings' heating ventilation and air conditioning (HVAC) systems to support grid services. The proposed control strategy captures the time-varying characteristics of the building and weather environments. It assigns to each building a local controller to maintain the indoor temperature within a desired comfort level, while the load aggregator allocates the assigned reference power provided by the distribution system operator to support a specific grid service, such as demand peak reduction, balancing supply and demand, and consuming the solar photovoltaic (PV) power locally. Simulation results are presented to verify the performance of the proposed control strategy in terms of maintaining the indoor temperatures of several buildings within the desired comfort bands while tracking the reference power profile. Also, a comparison with a recently developed model-free control strategy is presented.

Wu, Tumin↗
DOE OSTI2024

The direct and indirect drivers shaping RNA viral communities in grassland soils

ABSTRACT Recent studies have revealed diverse RNA viral communities in soils. Yet, how environmental factors influence soil RNA viruses remains largely unknown. Here, we recovered RNA viral communities from bulk metatranscriptomes sequenced from grassland soils managed for 5 years under multiple environmental conditions including water content, plant presence, cultivar type, and soil depth. More than half of the unique RNA viral contigs (64.6%) were assigned with putative hosts. About 74.7% of these classified RNA viral contigs are known as eukaryotic RNA viruses suggesting eukaryotic RNA viruses may outnumber prokaryotic RNA viruses by nearly three times in this grassland. Of the identified eukaryotic RNA viruses and the associated eukaryotic species, the most dominant taxa were Mitoviridae with an average relative abundance of 72.4%, and their natural hosts, Fungi with an average relative abundance of 56.6%. Network analysis and structural equation modeling support that soil water content, plant presence, and type of cultivar individually demonstrate a significant positive impact on eukaryotic RNA viral richness directly as well as indirectly on eukaryotic RNA viral abundance via influencing the co-existing eukaryotic members. A significant negative influence of soil depth on soil eukaryotic richness and abundance indirectly impacts soil eukaryotic RNA viral communities. These results provide new insights into the collective influence of multiple environmental and community factors that shape soil RNA viral communities and offer a structured perspective of how RNA virus diversity and ecology respond to environmental changes. IMPORTANCE Climate change has been reshaping the soil environment as well as the residing microbiome. This study provides field-relevant information on how environmental and community factors collectively shape soil RNA communities and contribute to ecological understanding of RNA viral survival under various environmental conditions and virus-host interactions in soil. This knowledge is critical for predicting the viral responses to climate change and the potential emergence of biothreats.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1977

Observations of Uranus occultation events

An analysis of photometric data obtained during the Uranus appulse to SAO 158687 shows three occultation events which appear to coincide with portions of the Uranian ring system. Two occultation events were associated with the alpha ring and one with the beta ring of the planet; the alpha ring event suggests a ring model with a random distribution of occulting bodies of about 1 km diameter, and an areal density of about 50% over a band 10 km wide. Calculations indicate that neither the inner nor outer rings of the planet are truly concentric circles (to within their radius). In addition, determination of the ring centers can be used to locate the center of mass of the planet, and an upper limit of 26,300 km can be assigned to its radius.

Hubbard, W. B.↗
NASA NTRS1987

Principles for problem aggregation and assignment in medium scale multiprocessors

One of the most important issues in parallel processing is the mapping of workload to processors. This paper considers a large class of problems having a high degree of potential fine grained parallelism, and execution requirements that are either not predictable, or are too costly to predict. The main issues in mapping such a problem onto medium scale multiprocessors are those of aggregation and assignment. We study a method of parameterized aggregation that makes few assumptions about the workload. The mapping of aggregate units of work onto processors is uniform, and exploits locality of workload intensity to balance the unknown workload. In general, a finer aggregate granularity leads to a better balance at the price of increased communication/synchronization costs; the aggregation parameters can be adjusted to find a reasonable granularity. The effectiveness of this scheme is demonstrated on three model problems: an adaptive one-dimensional fluid dynamics problem with message passing, a sparse triangular linear system solver on both a shared memory and a message-passing machine, and a two-dimensional time-driven battlefield simulation employing message passing. Using the model problems, the tradeoffs are studied between balanced workload and the communication/synchronization costs. Finally, an analytical model is used to explain why the method balances workload and minimizes the variance in system behavior.

Nicol, David M.↗