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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

Theoretical characterization of the potential energy surface for the reversible reaction H + O2 yields HO2(asterisk) yields OH + O. III - Computed points to define a global potential energy surface

Computed energies and geometries are reported which, combined with previously published calculations, permit a global representation of the potential energy surface for the reaction H + O2 yields HO2(asterisk) yields OH + O. These new calculations characterize the potential energy surface (PES) for all H atom angles of approach to O2 and for the region of the inner repulsive wall. The region of the T-shaped H-O2 exchange saddle point is connected with the constrained energy minimum (CEM) path, and a new collinear H-O2 exchange saddle point is characterized which lies only 9 kcal/mol above the H + O2 asymptote. A vibrational analysis which utilizes local cubic and quartic polynomial representations of the PES along the CEM path has been carried out. Optimal geometries, energies, and harmonic frequencies are reported along with anharmonic analyses for the O2 and OH asymptotes and for the HO2 minimum region of the PES.

Walch, Stephen P.↗
NASA NTRS1997

O2 Herzberg State Reaction with N2: A Possible Source of Stratospheric N2O

The goal of this one-year investigation was to determine whether N2O is formed in atmospherically significant quantities by the reaction of vibrationally excited levels of the O2((A3 Sigma(sub u)(sup +)) state with nitrogen. O2(A3 Sigma(sub u)(sup +)) is made throughout the upper stratosphere in considerable amounts by solar photoabsorption, and only a very small reactive yield is necessary for this mechanism to be a major N2O source. By long-term 245-252 nm irradiation of O2/N2 mixtures on- and off-resonance with absorption lines in the O2(A3 Sigma(sub u)(sup +) - X3 Sigma(sub g)(sup -)) transition, followed by N2O analysis by frequency-modulated diode laser absorption spectroscopy, we determined an upper limit for the N2O yield of the candidate reaction. This limit, 3 x 10(exp -5), eliminates O2(A3 Sigma(sub u)(sup +)) + N2 as a significant channel for the generation of stratospheric N2O. In further measurements, we established that N2O is stable under our photolysis conditions, showing that the small amounts of ozone generated from the reaction of O2(A) and O2 do not indirectly lead to destruction of N2O.

Slanger, Tom G.↗
NASA NTRS2004

Kinetic Studies of Iron Deposition in Horse Spleen Ferritin Using H2O2 and O2 as Oxidants

The reaction of horse spleen ferritin (HoSF) with Fe(2+) at pH 6.5 and 7.5 using O2, H2O2 and 1:1 a mixture of both showed that the iron deposition reaction using H2O2 is approx. 20- to 50-fold faster than the reaction with O2 alone. When H2O2 was added during the iron deposition reaction initiated with O2 as oxidant, Fe(2+) was preferentially oxidized by H2O2, consistent with the above kinetic measurements. Both the O2 and H202 reactions were well defined from 15 to 40 C from which activation parameters were determined. The iron deposition reaction was also studied using O2 as oxidant in the presence and absence of catalase using both stopped-flow and pumped-flow measurements. The presence of catalase decreased the rate of iron deposition by approx. 1.5-fold, and gave slightly smaller absorbance changes than in its absence. From the rate constants for the O2 (0.044 per second) and H2O2 (0.67 per second) iron-deposition reactions at pH 7.5, simulations of steady-state H2O2 concentrations were computed to be 0.45 micromolar. This low value and reported Fe2(+)/O2 values of 2.0-2.5 are consistent with H2O2 rapidly reacting by an alternate but unidentified pathway involving a system component such as the protein shell or the mineral core as previously postulated.

Lowery, Thomas J., Jr.↗
NASA NTRS2016

Enhanced O2 Loss at Mars Due to an Ambipolar Electric Field from Electron Heating

Recent results from the MAVEN Langmuir Probe and Waves (LPW) instrument suggest higher than predicted electron temperatures (T sub e) in Mars dayside ionosphere above approx. 180 km in altitude. Correspondingly, measurements from Neutral Gas and Ion Mass Spectrometer (NGIMS) indicate significant abundances of O2+ up to approx. 500 km in altitude, suggesting that O2+ may be a principal ion loss mechanism of oxygen. In this article, we investigate the effects of the higher T(sub e) (which results from electron heating) and ion heating on ion outflow and loss. Numerical solutions show that plasma processes including ion heating and higher T(sub e) may greatly increase O2+ loss at Mars. In particular, enhanced T(sub e) in Mars ionosphere just above the exobase creates a substantial ambipolar electric field with a potential (e) of several k(sub b)T(sub e), which draws ions out of the region allowing for enhanced escape. With active solar wind, electron and ion heating, direct O2+ loss could match or exceed loss via dissociative recombination of O2+. These results suggest that direct loss of O2+ may have played a significant role in the loss of oxygen at Mars over time.

Mars↗
NASA NTRS2017

Vertical Profiles of Mars 1.27 Micrometer O2 Dayglow from MRO CRISM Limb Spectra: Seasonal/global Behaviors, Comparisons to LMDGCM Simulations, and a Global Definition for Mars Water Vapor Profiles

Since July of 2009, The Compact Reconnaissance Imaging Spectral Mapper (CRISM) onboard the Mars Re- connaissance Orbiter (MRO) has periodically obtained pole-to-pole observations (i.e., full MRO orbits) of limb scanned visible/near IR spectra (lambda= 0.4 - 4.0 micrometers, delta lambda approx. 10 nm- Murchie et al., 2007). These CRISM limb observations support the first seasonally and spatially extensive set of Mars 1.27 micometers O2 (1 delta(sub g)) day-glow profile retrievals (approx. 1100) over greater than or equal to 8-80 km altitudes. Their comparison to Laboratoire de Meteorologie Dynamique (LMD) global climate model (GCM) simulated O2 (1 delta(sub g)) volume emission rate (VER) profiles, as a function of altitude, latitude, and season (solar longitude, L(sub s), supports several key conclusions regarding Mars atmospheric water vapor (which is derived from O2 (1 delta(sub g)) emission rates), Mars O3, and the collisional de-excitation of O2 (1 delta(sub g)) in the Mars CO2 atmosphere. Current (Navarro et al., 2014) LMDGCM simulations of Mars atmospheric water vapor fall 2-3 times below CRISM derived water vapor abundances at 20-40 km altitudes over low-to-mid latitudes in northern spring (L(sub s) = 30-60 deg), and northern mid-to-high latitudes over northern summer (L(sub s) = 60-140 deg). In contrast, LMDGCM simulated water vapor is 2-5 times greater than CRISM derived values at all latitudes and seasons above 40 km, within the aphelion cloud belt (ACB), and over high-southern to mid-southern latitudes in southern summer (L(sub s) = 190-340 deg) at 15-35 km altitudes. Overall, the solstitial summer-to-winter hemisphere gradients in water vapor are reversed between the LMDGCM modeled versus the CRISM derived water vapor abundances above 10-30 km altitudes. LMDGCM-CRISM differences in water vapor profiles correlate with LMDGCM-CRISM differences in cloud mixing profiles; and likely reflect limitations in simulating cloud microphysics and radiative forcing, both of which restrict meridional transport of water from summer- to-winter hemispheres on Mars (Clancy et al., 1996; Montmessin et al., 2004; Steele et al., 2014; Navarro et al., 2014) and depend on uncertain cloud microphysical properties (Navarro et al., 2014). The derived low-to-mid latitude changes in Mars water vapor vertical distributions should reduce current model- data disagreements in column O3 and H2O2 abundances over low-to-mid latitudes (e.g., within the ACB; Lefevre et al., 2008; Encrenaz et al., 2015; Clancy et al., 2016). Lastly, the global/seasonal average com- parison of CRISM and LMDGCM O2 (1 delta(sub g)) VER below 20 km altitudes indicates a factor of approx. 3 times lower value (0.25 x 10(exp -20) cu cm sec(exp -1)) for the CO2 collisional de-excitation rate coefficient of O2 (1 delta(sub g)) than derived recently by Guslyakova et al. (2016).

Clancy, R. Todd↗
NASA NTRS2021

Towards a holistic sulfate-water-O2 triple oxygen isotope systematics

Triple oxygen isotope (∆^(17)O with δ^(18)O) signals of H2O and O2 found in sulfate of oxidative weathering origin offer promising constraints on modern and ancient weathering, hydrology, atmospheric gas concentrations, and bioproductivity. However, interpretations of the sulfate-water-O2 system rely on assuming fixed oxygen-isotope fractionations between sulfate and water, which, contrastingly, are shown to vary widely in sign and amplitude. Instead, here we anchor sulfate-water-O2 triple oxygen isotope systematics on the homogeneous composition of atmospheric O2 with empirical constraints and modeling. Our resulting framework does not require a priori assumptions of the O2- versus H2O-oxygen ratio in sulfate and accounts for the signals of mass dependent and mass independent fractionation in the ∆^(17)O and δ^(18)O of sulfate's O2-oxygen source. Within this framework, new ∆^(17)O measurements of sulfate constrain ~2.3Ga Paleoproterozoic gross primary productivity to between 6 and 160 times present-day levels, with important implications for the biological carbon cycle response to high CO2concentrations prevalent on the early Earth.

sulfate, oxygen isotopes, atmospheric oxygen, sulf↗
DOE OSTI2021

Wheat respiratory O2 consumption falls with night warming alongside greater respiratory CO2 loss and reduced biomass

Abstract Warming nights are correlated with declining wheat growth and yield. As a key determinant of plant biomass, respiration consumes O2 as it produces ATP and releases CO2 and is typically reduced under warming to maintain metabolic efficiency. We compared the response of respiratory O2 and CO2 flux to multiple night and day warming treatments in wheat leaves and roots, using one commercial (Mace) and one breeding cultivar grown in controlled environments. We also examined the effect of night warming and a day heatwave on the capacity of the ATP-uncoupled alternative oxidase (AOX) pathway. Under warm nights, plant biomass fell, respiratory CO2 release measured at a common temperature was unchanged (indicating higher rates of CO2 release at prevailing growth temperature), respiratory O2 consumption at a common temperature declined, and AOX pathway capacity increased. The uncoupling of CO2 and O2 exchange and enhanced AOX pathway capacity suggest a reduction in plant energy demand under warm nights (lower O2 consumption), alongside higher rates of CO2 release under prevailing growth temperature (due to a lack of down-regulation of respiratory CO2 release). Less efficient ATP synthesis, teamed with sustained CO2 flux, could thus be driving observed biomass declines under warm nights.

Posch, Bradley C. (ORCID:0000000309246608)↗
NASA NTRS1972

Effects of diffusion impairment on O2 and CO2 time courses in pulmonary capillaries.

Simultaneous time courses for O2 and CO2 exchange along the capillary have been calculated for homogeneous lungs, allowing for O2-CO2 interactions, dissolved O2, and chemical reaction rates. As diffusing capacity (Dl) was reduced, the transfer of CO2 and O2 was impaired by similar amounts, in spite of the 20-fold greater diffusing capacity for CO2. The reason why CO2 is affected so much is that the slope of the content against partial pressure is so much greater in blood than tissue for this gas. Because of the shapes of their respective dissociation curves, O2 transfer was most affected at normal ventilation-perfusion ratios, whereas CO2 was most affected at high ratios. Exercise exaggerated the impairment of transfer of both gases.

Wagner, P. D.↗
NASA NTRS1976

Recombination of O2/+/ in the ionosphere

In spite of the excellent agreement between various laboratory measurements of the recombination rate of O2(+) with electrons, it is still questionable whether the laboratory results apply in the ionosphere, because although the radiative lifetime of vibrating O2(+) is not well known, indications are that it may be very long. Whether the laboratory results apply in the atmosphere depends on whether the recombination rate is dependent on the vibrational state of the O2(+) ion and on whether the ions are deactivated (or not) in both the laboratory experiments and the atmosphere prior to recombination. To obtain reliable answers to these questions, the present study was carried out to determine the recombination of O2(+) in the ionosphere from in situ measurements of the relevant temperatures and densities made by the open source mass spectrometer carried by the AE-C satellite. The photochemistry involved is discussed. The results show that the ionospheric determination of the recombination rate of O2(+) with electrons agrees with the laboratory measurements of Walls and Dunn (1974) for electron temperatures between 1200 and 2000 K.

Torr, D. G.↗
NASA NTRS1977

Collision-induced absorption of O2 in the Herzberg continuum

Using a one meter normal incidence grating monochromator, the total absorption of radiation for O2 has been reinvestigated between 2000-2500 A. The absorption cross sections of O2 and O4 are then derived from total absorption measurements and compared with other available data. Additional measurements of O2 absorption have been made in the presence of Ar which does not absorb in this spectral region and is chemically inactive with O2. It is found that the absorption of oxygen increases in the presence of Ar, which is interpreted as due to the formation of O2-Ar dimers.

SHARDANAND↗
NASA NTRS1985

Yields of O2(b 1 Sigma g +) from reactions of HO2

The production of O2(b 1 Sigma g +) has been monitored for several reactions of the HO2 radical at 300 K using a discharge-flow apparatus with resonance fluorescence and chemiluminescence detection. In all cases, the resulting quantum efficiencies were found to be less than 0.03. O2(b) was observed when F atoms were added to H2O2 in the gas phase. The signal strengths of O2(b) were proportional to initial concentrations of HO2 formed by the F + H2O2 reaction. Observed /O2(b)/, /HO2/, and /OH/ vs /F/0 were analyzed using a simple three-step mechanism and a more complete computer simulation with 22 reaction steps. The results indicate that the F + HO2 reaction yields O2(b) with an efficiency of (3.6 + or - 1.4) x 10 to the -3rd. Yields from the O + OH2 reaction were less than 0.02, indicating that this reaction cannot be a major source of the O2(b) emission observed in the earth's nightglow.

Keyser, L. F.↗
NASA NTRS1987

The effect of pressure and excitation energy on the isotopic fractionation in the formation of ozone by discharge of O2

Isotopic fractionation processes in the formation of O3 by discharge (at 20 kV and 3 MHz) of O2 in a fused silica container at 77 K are investigated experimentally, with a focus on the effects of changes in the isotopic abundances in the predischarge O2, the O2 pressure, and the excitation energy on the isotope abundances in the postdischarge O2 and O3. The results are presented in extensive tables and graphs and characterized in detail, and good general agreement is found with data obtained using 60-kHz excitation (Yang and Epstein, 1987). It is shown that O-17 and O-18 enrichment of the residual O2 (when the predischarge gas is enriched) or of the O3 (when atmospheric isotope abundances are used) can occur independently of one another. It is inferred that the rate of anharmonic predissociation of vibrationally hot O3 depends on the symmetry and mass of the O3 molecules. The significance of the present findings for studies of anomalous oxygen isotope abundances in meteorites is indicated.

Yang, Jongmann↗
NASA NTRS1994

Venus O2 visible and IR nightglow: Implications for lower thermosphere dynamics and chemistry

The National Center for Atmospheric Research thermospheric general circulation model for the Venus thermosphere is modified to examine two observed night airglow features, both of which serve as sensitive tracers of the thermospheric circulation. New O2 nightglow data from the Pioneer Venus Orbiter (PVO) star tracker (O2 Herzberg II at 400-800 nm) and ground-based telescopes (O2 IR at 1.27 microns) yield additional model constraints for estimating Venus winds over 100-130 km. Atomic oxygen, produced by dayside CO2 photolysis peaking near 110 km, and transported to the nightside by the global wind system, is partially destroyed through three-body recombination, yielding the O2 Herzberg II visible nightglow. This emission is very sensitive to horizontal winds at altitudes between 100 and 130 km. Other trace species catalytic reactions also contribute to the production of the very strong nightside infrared (1.27 microns) emission. This paper examines the dynamical and chemical implications of these new data using the Venus thermospheric general circulation model (VTGCM) as an analysis tool. Three-dimensional calculations are presented for both solar maximum and solar medium conditions, corresponding to early PVO (1979-1981) and PVO entry (mid-1992) time periods. Very distinct periods are identified in which zonal winds are alternately weak and strong in the Venus lower thermosphere. VTGCM sensitivity studies are conducted to assess the impacts of potential changes in thermospheric zonal and day-to-night winds, and eddy diffusion on the corresponding nightglow intensities. It appears that cyclostrophic balance extends above 80 km periodically, owing to a reversal of the upper mesosphere latitudinal temperature gradient, and thereby producing strong zonal winds and correspondingly modified O2 nightglow distributions that are observed.

Bougher, S. W.↗
NASA NTRS2014

Highly Accurate Potential Energy Surface, Dipole Moment Surface, Rovibrational Energy Levels, and Infrared Line List for (32)S(16)O2 up to 8000 cm(exp -1)

A purely ab initio potential energy surface (PES) was refined with selected (32)S(16)O2 HITRAN data. Compared to HITRAN, the root-mean-squares error (RMS) error for all J=0-80 rovibrational energy levels computed on the refined PES (denoted Ames-1) is 0.013 cm(exp -1). Combined with a CCSD(T)/aug-cc-pV(Q+d)Z dipole moment surface (DMS), an infrared (IR) line list (denoted Ames-296K) has been computed at 296K and covers up to 8,000 cm(exp -1). Compared to the HITRAN and CDMS databases, the intensity agreement for most vibrational bands is better than 85-90%. Our predictions for (34)S(16)O2 band origins, higher energy (32)S(16)O2 band origins and missing (32)S(16)O2 IR bands have been verified by most recent experiments and available HITRAN data. We conclude that the Ames-1 PES is able to predict (32/34)S(16)O2 band origins below 5500 cm(exp -1) with 0.01-0.03 cm(exp -1) uncertainties, and the Ames-296K line list provides continuous, reliable and accurate IR simulations. The Ka-dependence of both line position and line intensity errors is discussed. The line list will greatly facilitate SO2 IR spectral experimental analysis, as well as elimination of SO2 lines in high-resolution astronomical observations.

Sulfur Dioxide (SO2)↗
NASA NTRS2016

A Search for O2 in CO-Depleted Molecular Cloud Cores With Herschel

The general lack of molecular oxygen in molecular clouds is an outstanding problem in astrochemistry. Extensive searches with the Submillimeter Astronomical Satellite, Odin, and Herschel have only produced two detections; upper limits to the O2 abundance in the remaining sources observed are about 1000 times lower than predicted by chemical models. Previous atomic oxygen observations and inferences from observations of other molecules indicated that high abundances of O atoms might be present in dense cores exhibiting large amounts of CO depletion. Theoretical arguments concerning the oxygen gas-grain interaction in cold dense cores suggested that, if O atoms could survive in the gas after most of the rest of the heavy molecular material has frozen out onto dust, then O2 could be formed efficiently in the gas. Using Herschel HIFI, we searched a small sample of four depletion cores-L1544, L694-2, L429, and Oph D-for emission in the low excitation O2 N(sub J)=3(sub 3)-1(sub 2) line at 487.249 GHz. Molecular oxygen was not detected and we derive upper limits to its abundance in the range of N(O2)/N (H2) approx. = (0.6-1.6) x10(exp -7). We discuss the absence of O2 in the light of recent laboratory and observational studies.

ISM: abundances↗
NASA NTRSDate not supplied

Evaluation of Planetary Extravehicular Activity Prebreathe Protocols using a 56.5 kPa, 34% O2, 66% N2 Saturation Cabin Atmosphere in an 11-day Hypobaric Hypoxia Study

INTRODUCTION: Apollo missions used 100% O2 cabin atmospheres which effectively eliminated the risk of decompression sickness (DCS) during Lunar extravehicular activities (EVAs, ‘spacewalks’); however, this atmosphere presented a flammability risk that is no longer acceptable to NASA. Denitrogenation prebreathe protocols used to mitigate DCS risk for Space Shuttle and International Space Station EVAs are validated for the microgravity environment, but the significantly increased risk of DCS during equivalent ambulatory surface EVAs make these protocols inapplicable to planetary/Lunar missions. A cabin/vehicle “Exploration Atmosphere” of 56.5 kPa (8.2 psia), 34% O2, 66% N2 has been recommended by NASA for future Moon and Mars missions as a compromise that balances subsequent pre-EVA prebreathe duration, hypoxia, and flammability risk, assuming a 29.6 kPa (4.3 psi) spacesuit. Prebreathe validation studies were initiated utilizing a three-story 6m diameter hypobaric chamber at NASA’s Johnson Space Center. Here, we report the results of a 11-day human-in-the-loop system checkout. METHODS: Six volunteers lived in a hyboparic chamber for 11 days with an ‘exploration atmosphere’ of 56.6kPa/34% O2 66% N2. Subjects acclimated to the exploration atmosphere for 48hrs and thereafter participated in five 6-hour simulated EVAs at 34kPa/85% O2 / 15% N2 over the course of 11 days. Prior to each simulated EVA, subjects underwent a 20-minute prebreathe at 85% O2. The EVA simulation was designed to include tasks that are physically and ergonomically representative of future planetary EVAs, proportionate to the subject’s VO2max. Decompression stress was evaluated during the simulated EVA by serial doppler and echocardiographs alternating every 15min, as well as clinical monitoring for DCS signs/symptoms. RESULTS AND DISCUSSION: Venous gas emboli (VGE) were present in 3 of 6 subjects during EVAs, with peak Grade II VGE as evaluated by Doppler and a peak Eftedal-Brubakk score of 5 by cardiac ultrasonography. Two cases of DCS were diagnosed during the 11-day test chamber. No acute hypoxic symptoms were noted. Musculoskeletal and gastrointestinal complaints were noted, likely associated with the exercise load and the food system. Two cases of DCS (8%) does not cross either accept or reject pre-test criterion, so an additional study is planned for 2023 to meet our pre-test thresholds.

Alejandro Garbino↗
NASA NTRSDate not supplied

Elucidation of Electrolyte Decomposition Pathways in Li--O2 Batteries using Ab Initio Computations

Li-O2 batteries offer exciting possibilities for energy-storage applications requiring higher energy content than current Li-ion battery technologies. However, development of commercial Li-O2 batteries faces many challenges including electrolyte decomposition in order to realize the full potential of this emerging technology. In this work, we present ab initio calculations that probe the role of reactive oxygen species including singlet oxygen, superoxide, and peroxides on electrolyte decomposition for potential organic electrolytes for use in Li-O2 batteries. We investigate the influence that the harsh electrochemical environment near the cathode plays in promoting electrolyte decomposition by using increasingly detailed computational models. Our results highlight existing problems with organic electrolytes for Li-O2 battery development and suggest potential design strategies for reducing electrolyte decomposition.

Li-O2 Batteries↗
DOE OSTI2021

Rapidly ramp cryogenic air separation unit without loss of O2 product purity—application for low-carbon fossil-fuel plants

The rapid integration of intermittent renewable sources into the electricity grid is driving the need for low-carbon, fossil-fuel power plant capable of rapid ramping. Therefore, a cryogenic air separation unit (ASU) as part of low-carbon, fossil-fuel power plant should be capable of rapid ramping. However, highly integrated and nonlinear processes of the ASU would significantly restrict this rapid ramping. To overcome this fundamental issue, we study the basic dynamic process of a state-of-the-art double-column ASU. A flow-driven dynamic model was established in Aspen Plus Dynamics, assuming perfect flow controls, to capture the basic dynamics of ramping ASU. We find the vapor-liquid counter-current flow structure in the low-pressure column is critical to the air separation when rapidly ramping the ASU. This flow structure is established based on a complicated heat integration process. It is simplified as an apparent counter-current heat transfer process in this work, which greatly reduces the complexity for studying the dynamics of ASU. For keeping this basic flow structure, the heat integration is maintained as its heat duty follows the ASU load, through several basic feed-forward and feed-back controllers on the critical stream flowrates. Moreover, we find a fundamental issue of mismatched dynamics in the low-pressure column, resulting in a significant loss of O2 product purity when rapidly ramping down the ASU and an obvious fluctuation of O2 product purity. Based on these explorations, we propose a basic control method for rapidly ramping the ASU without loss of O2 product purity. Results show the ASU basic dynamic process successfully ramps at a rate up to 10%/min (40-100% load) while maintaining the O2 product purity within 95.2-95.6 mol%.

Cheng, Mao↗