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At least 1,783 records · Page 99
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Kinetics and dynamics of the C( 3 P) + H 2 O reaction on a full-dimensional accurate triplet state potential energy surface

A full dimensional accurate potential energy surface (PES) for the C( 3 P) and H 2 O reaction is developed based on ~34 000 data points calculated at the level of the explicitly correlated unrestricted coupled cluster method with single, double, and perturbative triple excitations with the augmented correlation-consistent polarized triple zeta basis set (CCSD(T)-F12a/AVTZ). The PES is invariant with respect to the permutation of the two hydrogen atoms and the total root mean square error (RMSE) of the fit is only 0.31 kcal mol -1 . The PES features two barriers in the entrance channel and several potential minima, as well as multiple product channels. The rate coefficients of this reaction calculated using a transition-state theory and quasi-classical trajectory (QCT) method are small near room temperature, consistent with experiments. The reaction dynamics is also investigated with QCT on the new PES, which found that the reactivity is constrained by the entrance barriers and the final product branching is not statistical.

Li, Jun↗
DOE OSTI2015

Origin of structural analogies and differences between the atomic structures of GeSe{sub 4} and GeS{sub 4} glasses: A first principles study

First-principles molecular dynamics simulations based on density functional theory are employed for a comparative study of structural and bonding properties of two stoichiometrically identical chalcogenide glasses, GeSe{sub 4} and GeS{sub 4}. Two periodic cells of 120 and 480 atoms are adopted. Both glasses feature a coexistence of Ge-centered tetrahedra and Se(S) homopolar connections. Results obtained for N = 480 indicate substantial differences at the level of the Se(S) environment, since Ge–Se–Se connections are more frequent than the corresponding Ge–S–S ones. The presence of a more prominent first sharp diffraction peak in the total neutron structure factor of glassy GeS{sub 4} is rationalized in terms of a higher number of large size rings, accounting for extended Ge–Se correlations. Both the electronic density of states and appropriate electronic localization tools provide evidence of a higher ionic character of Ge–S bonds when compared to Ge–Se bonds. An interesting byproduct of these investigations is the occurrence of discernible size effects that affect structural motifs involving next nearest neighbor distances, when 120 or 480 atoms are used.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Unraveling the luminescence signatures of chemical defects in polyethylene

Chemical defects in polyethylene (PE) can deleteriously downgrade its electrical properties and performance. Although these defects usually leave spectroscopic signatures in terms of characteristic luminescence peaks, it is nontrivial to make unambiguous assignments of the peaks to specific defect types. In this work, we go beyond traditional density functional theory calculations to determine intra-defect state transition and charge recombination process derived emission and absorption energies in PE. By calculating the total energy differences of the neutral defect at excited and ground states, the emission energies from intra-defect state transition are obtained, reasonably explaining the photoluminescence peaks in PE. In order to study the luminescence emitted in charge recombination processes, we characterize PE defect levels in terms of thermodynamic and optical charge transition levels that involve total energy calculations of neutral and charged defects. Calculations are performed at several levels of theory including those involving (semi)local and hybrid electron exchange-correlation functionals, and many-body perturbation theory. With these critical elements, the emission energies are computed and further used to clarify and confirm the origins of the observed electroluminescence and thermoluminescence peaks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

HERSCHEL/PACS SPECTROSCOPIC SURVEY OF PROTOSTARS IN ORION: THE ORIGIN OF FAR-INFRARED CO EMISSION

We present far-infrared (57-196 {mu}m) spectra of 21 protostars in the Orion molecular clouds. These were obtained with the Photodetector Array Camera and Spectrometer (PACS) on board the Herschel Space observatory as part of the Herschel Orion Protostar Survey program. We analyzed the emission lines from rotational transitions of CO, involving rotational quantum numbers in the range J {sub up} = 14-46, using PACS spectra extracted within a projected distance of {approx}<2000 AU centered on the protostar. The total luminosity of the CO lines observed with PACS (L {sub CO}) is found to increase with increasing protostellar luminosity (L {sub bol}). However, no significant correlation is found between L {sub CO} and evolutionary indicators or envelope properties of the protostars such as bolometric temperature, T {sub bol}, or envelope density. The CO rotational (excitation) temperature implied by the line ratios increases with increasing rotational quantum number J, and at least 3-4 rotational temperature components are required to fit the observed rotational diagram in the PACS wavelength range. The rotational temperature components are remarkably invariant between protostars and show no dependence on L {sub bol}, T {sub bol}, or envelope density, implying that if the emitting gas is in local thermodynamic equilibrium, the CO emission must arise in multiple temperature components that remain independent of L {sub bol} over two orders of magnitudes. The observed CO emission can also be modeled as arising from a single-temperature gas component or from a medium with a power-law temperature distribution; both of these require sub-thermally excited molecular gas at low densities (n(H{sub 2}) {approx}< 10{sup 6} cm{sup -3}) and high temperatures (T {approx}> 2000 K). Our results suggest that the contribution from photodissociation regions, produced along the envelope cavity walls from UV-heating, is unlikely to be the dominant component of the CO emission observed with PACS. Instead, the 'universality' of the rotational temperatures and the observed correlation between L {sub CO} and L {sub bol} can most easily be explained if the observed CO emission originates in shock-heated, hot (T {approx}> 2000 K), sub-thermally excited (n(H{sub 2}) {approx}< 10{sup 6} cm{sup -3}) molecular gas. Post-shock gas at these densities is more likely to be found within the outflow cavities along the molecular outflow or along the cavity walls at radii {approx}> several 100-1000 AU.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

THE CALIBRATION OF STAR FORMATION RATE INDICATORS FOR WISE 22 {mu}m-SELECTED GALAXIES IN THE SLOAN DIGITAL SKY SURVEY

We study star formation rate (SFR) indicators for Wide-field Infrared Survey Explorer (WISE) 22 {mu}m-selected, star-forming galaxies at 0.01 < z < 0.3 in the Sloan Digital Sky Survey. Using extinction-corrected H{alpha} luminosities and total infrared luminosities as reference SFR estimates, we calibrate WISE mid-infrared- (MIR-) related SFR indicators. Both the 12 and 22 {mu}m monochromatic luminosities correlate well with the reference the SFR estimates, but tend to underestimate the SFRs of metal-poor galaxies (at lower than solar metallicity), consistent with previous studies. We mitigate this metallicity dependence by using a linear combination of observed H{alpha} and WISE MIR luminosities for our SFR estimates. This combination provides SFR measurements as robust as those applied to Spitzer data by Kennicutt et al. However, we find that the coefficient a in L{sub H{alpha}(obs)} + aL{sub MIR} increases with the SFR, and show that a nonlinear combination of observed H{alpha} and MIR luminosities gives the best SFR estimates with small scatters and with little dependence on physical parameters. Such a combination of H{alpha} and MIR luminosities for SFR estimates is first applied to the WISE data. Using WISE data, we provide several SFR recipes that are applicable to galaxies with 0.1 {approx}< SFR (M{sub Sun} yr{sup -1}) {approx}< 100.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Organic carbon enables the biotic engineering of beneficial soil structure in Profundihumic and Haplic Ferralsols

We investigated how organic matter may, directly and indirectly, modify the porosity of Ferralsols, that is, deeply weathered soils of the tropics and subtropics. Although empirical and anecdotal evidence suggests that organic matter accumulation may increase porosity, a mechanistic understanding of the processes underlying this beneficial effect is lacking, especially so for Ferralsols. To achieve our end, we leveraged the fact that the Profundihumic qualifier of Ferralsols (PF) is distinguished from Haplic Ferralsols (HF) by both a much larger average carbon content in the first 1 m of soil depth (19 kg C m -3 in PF vs. 10 kg C m -3 in HF) and a significantly lower bulk density (1.05 ± 0.08 kg L -1 in PF vs. 1.21 ± 0.05 kg L -1 in HF). Through exhaustive modelling of carbon – bulk density relationships, we demonstrate that the lower bulk density of PF cannot be satisfactorily explained by a simple dilution effect. Rather, we found that bulk density correlated with carbon content when combined with carbon: nitrogen ratio (r 2 = 0.51), black carbon content (r 2 = 0.75), and Δ 14 C (r 2 =0.81). Total pore space was greater in PF (61± 3%) than in HF (55 ± 2%), but x-ray computed tomography revealed that pore space inside soil aggregates of 4–5 mm diameter does not vary between the studied Ferralsols. We further observed nearly twice as many roots and burrows in PF compared with HF. We thus infer that the mechanism responsible for the increase in porosity is most likely an enhancement of resource availability (e.g., energy, carbon, and nutrients) for the organisms (earthworms, ants, termites, etc.) that physically displace soil particles and promote soil aggregation. As a result of increased resource availability, soil organisms can create especially the mesoscale structural soil features necessary for unrestricted water flow and rapid gas exchange. In conclusion, this insight paves the way for the development of land management technologies to optimize the physical shape and capacity of the soil bioreactor.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Evaluating the Effect of Electrolyte Additive Functionalities on NMC622/Si Cell Performance

Unstable electrode/electrolyte interface is the major cause of degradation for silicon (Si)-based anodes for lithium (Li)-ion batteries. Development of functional electrolyte additives can provide a viable path toward stabilizing the dynamic Si/electrolyte interface, which will benefit the development of high energy density Li-ion batteries. Here, we evaluate polymerizable electrolyte additives with varying functional groups (fluorocarbon, thiophosphate, and fluorophosphazene). The additives are examined using LiNi 0.6 Mn 0.2 Co 0.2 O 2 /Si full cells where the cycle performance and impedance are measured. Electrochemical tests show that the fluorine-containing additives provide better passivation at the Si electrode, leading to enhanced full cell performance. Here, among the three additives examined, best electrochemical performance is observed from the fluorocarbon-containing compound, followed by fluorophosphazene- and thiophosphate-containing compounds. Characterization of the solid electrolyte interphase (SEI) on cycled electrodes using Auger electron spectroscopy (AES), X-ray photoelectron spectroscopy (XPS), and attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) reveal that higher concentration of fluorine and lithium oxide, and lower concentration of carbonate and organic species correlate with enhanced electrochemical performance.

25 ENERGY STORAGE↗
DOE OSTI2022

Different feeding patterns affect meat quality of Tibetan pigs associated with intestinal microbiota alterations

This study aimed to investigate the effects of different feeding patterns on meat quality, gut microbiota and its metabolites of Tibetan pigs. Tibetan pigs with similar body weight were fed the high energy diets ( HEP , 20 pigs) and the regular diets ( RFP , 20 pigs), and free-ranging Tibetan pigs ( FRP , 20 pigs) were selected as the reference. After 6 weeks of experiment, meat quality indexes of semitendinosus muscle ( SM ) and cecal microbiota were measured. The results of meat quality demonstrated that the shear force of pig SM in FRP group was higher than that in HEP and RFP groups ( p < 0.001); the pH-value of SM in HEP pigs was higher at 45 min ( p < 0.05) and lower at 24 h ( p < 0.01) after slaughter than that in FRP and RFP groups; the SM lightness ( L* value) of FRP pigs increased compared with RFP and HEP groups ( p < 0.001), while the SM redness ( a* value) of FRP pigs was higher than that of RFP group ( p < 0.05). The free fatty acid ( FA ) profile exhibited that the total FAs and unsaturated FAs of pig SM in HEP and RFP groups were higher than those in FRP group ( p < 0.05); the RFP pigs had more reasonable FA composition with higher n-3 polyunsaturated FAs ( PUFAs ) and lower n-6/n-3 PUFA ratio than HEP pigs ( p < 0.05). Based on that, we observed that Tibetan pigs fed high energy diets (HEP) had lower microbial α-diversity in cecum ( p < 0.05), and distinct feeding patterns exhibited a different microbial cluster. Simultaneously, the short-chain FA levels in cecum of FRP and RFP pigs were higher compared with HEP pigs ( p < 0.05). A total of 11 genera related to muscle lipid metabolism or meat quality, including Alistipes , Anaerovibrio , Acetitomaculun , etc., were identified under different feeding patterns ( p < 0.05). Spearman correlation analysis demonstrated that alterations of free FAs in SM were affected by the genera Prevotellaceae_NK3B31_group , Prevotellaceae UCG-003 and Christensenellaceae_R-7_group ( p < 0.05). Taken together, distinct feeding patterns affected meat quality of Tibetan pigs related to gut microbiota alterations.

Zhu, Yanbin↗
DOE OSTI2018

Defense Strategies for Asymmetric Networked Systems with Discrete Components

We consider infrastructures consisting of a network of systems, each composed of discrete components. The network provides the vital connectivity between the systems and hence plays a critical, asymmetric role in the infrastructure operations. The individual components of the systems can be attacked by cyber and physical means and can be appropriately reinforced to withstand these attacks. We formulate the problem of ensuring the infrastructure performance as a game between an attacker and a provider, who choose the numbers of the components of the systems and network to attack and reinforce, respectively. The costs and benefits of attacks and reinforcements are characterized using the sum-form, product-form and composite utility functions, each composed of a survival probability term and a component cost term. We present a two-level characterization of the correlations within the infrastructure: (i) the aggregate failure correlation function specifies the infrastructure failure probability given the failure of an individual system or network, and (ii) the survival probabilities of the systems and network satisfy first-order differential conditions that capture the component-level correlations using multiplier functions. We derive Nash equilibrium conditions that provide expressions for individual system survival probabilities and also the expected infrastructure capacity specified by the total number of operational components. We apply these results to derive and analyze defense strategies for distributed cloud computing infrastructures using cyber-physical models.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

A comparison of lodgepole and spruce needle chemistry impacts on terrestrial biogeochemical processes during isolated decomposition

This study investigates the isolated decomposition of spruce and lodgepole conifer needles to enhance our understanding of how needle litter impacts near-surface terrestrial biogeochemical processes. Harvested needles were exported to a subalpine meadow to enable a discrete analysis of the decomposition processes over 2 years. Initial chemistry revealed the lodgepole needles to be less recalcitrant with a lower carbon to nitrogen (C:N) ratio. Total C and N fundamentally shifted within needle species over time with decreased C:N ratios for spruce and increased ratios for lodgepole. Differences in chemistry correlated with CO 2 production and soil microbial communities. The most pronounced trends were associated with lodgepole needles in comparison to the spruce and needle-free controls. Increased organic carbon and nitrogen concentrations associated with needle presence in soil extractions further corroborate the results with clear biogeochemical signatures in association with needle chemistry. Interestingly, no clear differentiation was observed as a function of bark beetle impacted spruce needles vs those derived from healthy spruce trees despite initial differences in needle chemistry. These results reveal that the inherent chemistry associated with tree species has a greater impact on soil biogeochemical signatures during isolated needle decomposition. By extension, biogeochemical shifts associated with bark beetle infestation are likely driven more by changes such as the cessation of rhizospheric processes than by needle litter decomposition.

Bark Beetle Disturbance↗
NASA NTRS1974

The chemical composition and distribution of interstellar grains

The chemical composition of interstellar grains is derived here on the basis of (1) the cosmic abundance of the elements; (2) the wavelength dependence of extinction and polarization; (3) the average total extinction; (4) the ratio of polarization to extinction; (5) the predominantly dielectric character of grains in the visible spectral region; and (6) infrared spectral characteristics of grains. Inferences of the core-mantle model with respect to spatial distribution are consistent with the proposition that growth of the mantles occurs in the galactic shock region predicted by the density-wave theory. Estimates of the total visual extinction toward the galactic center and the consequent estimates of the total amount of far infrared radiation are shown to depend critically on the grain model. Variations of the ratio of far ultraviolet to visual extinction are correlated with the conditions for growth of mantles on the bare small particles which are generally prevented from accreting mantles primarily because of their extreme temperature fluctuations produced by the ultraviolet photons in the radiation field.

Greenberg, J. M.↗
NASA NTRS1985

Solar flare development during the impulsive phase as deduced from correlated radio and hard X-ray observations

A correlative study of metric type III/V bursts and hard X-ray events during the preflash and the impulsive phases of solar flares is presented. A total of 55 groups of type III bursts were observed with the Nancay radiospectrograph, and 32 of these were associated with hard X-ray bursts detected with instruments on ISEE 3, SMM, or both. X-ray bursts associated with type III or U bursts, and type V continuum emission lasting less than 10 s are relatively small, with peak fluxes at 30 keV of not more than 1 photon/sq cm per sec per keV. X-ray bursts associated with type III bursts and continuum emission lasting longer than 30 s are considerably more intense, with peak fluxes at 30 keV exceeding 1 photon/sq cm per sec per keV and spectra extending to not less than 100 keV. For these latter events, type III emission was observed at 169 MHz with the Nancay radioheliograph from several locations during the preflash phase. At the time of the rapid increase in the hard X-ray flux, a new source appeared at 169 MHz and proceeded to fluctuate in phase with one of the original sources that brightened at the same time. This type of behavior, observed in 13 flares, is interpreted as being caused by the rapid interaction of two or more magnetic structures giving rise to the impulsive phase of the flare.

Raoult, A.↗
NASA NTRS1990

A relationship between the integrated CO intensity and the radio continuum emission in spiral galaxies

In an effort to determine the role played by cosmic ray electrons and interstellar radiation fields on the collapse of molecular clouds, a survey was begun to investigate the relationship between the radio continuum brightness emission and the integrated CO intensity in spiral galaxies. The investigation was done on two scales; a global galaxy to galaxy comparison of integrated disk values, and a ring-averaged study over the disks of individual galaxies. For the large-scale survey, radio continuum flux densities integrated over the full disk at 1.49 GHz were taken from Condon (1987) and the total CO fluxes were taken from Verter (1985). The galaxies with values included in the two catalogs are displayed. It can be seen that a good correlation exists between the integrated CO emission and radio continuum emission.

Adler, D. S.↗
NASA NTRS1991

Numerical study of the effects of icing on fixed and rotary wing performance

The sectional and total aerodynamic load characteristics and performance degradation of swept wings and helicopter rotors have been studied using a three-dimensional, compressible Navier-Stokes solver. Correlations of predictions with experimental data for swept wings with and without leading-edge ice formation show the ability of the present computational technique to accurately predict both the distributed surface pressures and integrated sectional loads. The leading-edge flow separation and reattachment on the wing surface associated with the leading-edge ice are also captured well showing a vortex formation and the spanwise migration of the flow inside the separated flow region. In the case of the helicopter rotors in hover, the rotor thrust loss and the torque penalties due to the leading-edge ice formation are numerically demonstrated.

Kwon, Oh J.↗
NASA NTRS1993

Whistlers and plasmaspheric hiss - Wave directions and three-dimensional propagation

Wave propagation directions are determined on the basis of wave data from the DE 1 satellite showing simultaneously nonducted whistlers and hiss. Hiss wave normal angles are determined as about 70 and 77 deg for f = 3.5 and 2.5 kHz, respectively, with the wave vector being almost perpendicular to the meridional plane. A novel approximate analytical formulation of 3D propagation of whistler waves is developed and used to model the drift of magnetospherically reflected whistlers in azimuth. It is shown that depending on initial parameters, the time of arrival of whistler rays at a fixed observation point can differ by 10-20 s, with signals from different magnetospherically reflected whistlers overlapping to evolve into a hisslike signal. The total azimuthal drift of whistler rays is found to not exceed about 30 deg, so that plasmaspheric hiss may be produced by nonducted whistlers at longitudes correlated with the location of thunderstorm activity.

Draganov, A. B.↗
NASA NTRS1988

Total solar irradiance values determined using Earth Radiation Budget Experiment (ERBE) radiometers

During the October 1984 through January 1988 period, the ERBE solar monitors on the NASA Earth Radiation Satellite and on the National Oceanic and Atmospheric Administration NOAA 9 and NOAA 10 spacecraft were used to obtain mean total solar irradiance values of 1365, 1365, and 1363 W/sq m, respectively. Secular variations in the solar irradiance have been observed, and they appear to be correlated with solar activity.

Lee, Robert B., III↗
NASA NTRS1995

Space environmental effects on polymer matrix composites as a function of sample location on LDEF

This paper presents results on the effect of circumferential location on the variation in solar absorptance (alpha(sub S)) and infrared emittance (epsilon) for five different polymer matrix composites (PMC), and variations in erosion depth due to atomic oxygen (AO) for fourteen different PMC materials. In addition, a chemical content design parameter (gamma) has been found that correlates well with the erosion yield obtained from space flight data and hyperthermal AO tests for hydrocarbon polymeric materials. This parameter defines the ratio of the total number of atoms in a repeat monomer unit to the difference between the total carbon content and the total number of intermolecular oxygen atoms in the same repeat unit.

Tennyson, R. C.↗
NASA NTRS1979

Turnover of Biogenic Amines in the Hypothalamus of Rats during Pyrogen Fever

Many pharmacological studies have implicated the biogenic amines in the hypothalamus as playing a role in the production of fever, but few investigations of endogenous neurochemicals have been made during fever. Turnover rates of transmitters utilizing radioactive precursors may be one of the most accurate measurements of activity in brain regions. The present study was designed to measure the turnover of 5-hydroxytryptamine (5-HT) norepinephrine (NE) and dopamine (DA) in the hypothalamus of rats during pyrogen fever. Salmonella typhosa (Wyeth, 8 units) was previously found in our laboratory to produce a significant hyperthermia in most rats by 2.5 hours. This pyrogen (N = l2) or saline control (N = 8) was injected intraperitoneally and the rats killed 2.75 hours later. Rectal temperatures (Tr) were monitored continuously with thermocouples taped to the tail and recorded automatically every 3 minutes. Half of each group received an injection of radioactive precursors, (3)H-tryptophan (0.5 mCi) and (3)H-tryptophan (1.0 mCi), via an indwelling jugular catheter 60 minutes before killing, and the other half at 90 minutes. The rats were killed by near freezing in liquid nitrogen and the brains dissected in the cold. Turnover was measured by the method of Lane (Life Sci 21, 1101, 1977). At the time of killing most of the pyrogen group showed a significant (p < .02) increase (mean +/- s.e.m.) in Tr above pre injection levels (0.75 +/- 0.13 C, N = 10). The saline group showed no change (-0.025 +/- 0.16, N = 8), and the difference between groups was also significant. No significant differences were found in the levels of the amines between the pyrogen and saline groups. A significant difference was found in the specific activity of NE between the 60 minute pyrogen and saline groups (4.41 +/- 0.41 vs 2.6 +/- 0.51 dpm/pmole) but no change in turnover. This suggests an increased accumulation of (3)H-NE in the pyrogen group, but no change in utilization. An increased turnover of DA for the pyrogen group (44.5 vs 19.2 pmole/mg protein/hr) was found. However, DA is mainly a precursor in the hypothalamus and measurement was near the limit of sensitivity for the assay; these limitations Must be considered in interpreting this data. The most significant finding was an increase in the turnover of 5-HT in the pyrogen group (41.3 vs 7.3 pmole/mg protein/hr), indicating a resynthetization rate of 77% of the total pool per hour. These results suggest that at the time point measured, an increase in the utilization of 5-HT in the hypothalamus is-correlated with pyrogen fever.

Penn, P. E.↗