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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
NASA NTRS1994

New calculations on the ion-molecule processes C2H2(+) + H2 --> C2H3(+) + H and C2H2(+) + H2 --> C2H4+

New high-level quantum chemical calculations have been undertaken to understand the rates and mechanisms of the reactive and associative channels for the reactants C2H2(+) + H2. The reactive channel, which produces C2H3(+) + H, has been shown to be slightly endothermic, confirming earlier calculations at a somewhat lower level and in agreement with some recent experimental work. The associative channel, leading to C2H4+, has been shown to proceed via a transition state with negative energy relative to the reactants, so that association is predicted to be efficient. This result is in conflict with an earlier theoretical study but in agreement with low-temperature experimental measurements.

NASA Discipline Exobiology↗
NASA NTRS1975

Rotational excitation in H2-H2 collisions - Close-coupling calculations

Rotational excitation in molecule-molecule collisions has been treated for the first time by accurate quantum close-coupling scattering calculations, employing an expansion basis set of two to three rotational levels for each molecule and correctly accounting for exchange of identical particles. Elastic and inelastic cross sections have been computed for collisions of para-para, ortho-ortho, and para-ortho hydrogen molecules assuming an intermolecular potential suggested previously. The accuracy of recent 'effective potential' calculations is demonstrated by comparison with the exact quantum results.

Green, S.↗
NASA NTRS1989

Rototranslational absorption spectra of H2-H2 pairs in the far infrared

On the basis of ab initio induced dipole components and a well-tested isotropic potential, the collision-induced absorption rototranslational profiles of hydrogen have been determined using an exact wave-mechanical theory. The main induction mechanisms, particularly the quadrupole-induced 0223,2023 components, are found to be consistent with observations. It is demonstrated that the present theory can be used to predict spectra at temperatures where no measurements exist, as is needed for the modeling of planetary and stellar atmospheres.

Meyer, Wilfried↗
NASA NTRS2001

Comparative Ecology of H2 Cycling in Organotrophic and Phototrophic Ecosystems

The simple biochemistry of H2 is critical to a large number of microbial processes, affecting the interaction of organisms with each other and with the environment. The sensitivity of these many processes to H2 can be described quantitatively, at a basic thermodynamic level. This shared dependence on H2 may provide a means for interpreting the ecology and system-level biogeochemistry of widely variant microbial ecosystems on a common (and quantitative) level. Understanding the factors that control H2 itself is a critical prerequisite. Here, we examine two ecosystems that vary widely with respect to H2 cycling. In anoxic, 'organotrophic' sediments from Cape Lookout Bight (North Carolina, USA), H2 partial pressures are strictly maintained at low, steady-state levels by H2-consuming organisms, in a fashion that can be quantitatively predicted by simple thermodynamic calculations. In phototrophic microbial mats from Baja, Mexico, H2 partial pressures are instead controlled by the activity of light-sensitive H2-producing organisms. In consequence, H2 partial pressures within the system fluctuate by orders of magnitude on hour-long time scales. The differences in H2 cycling subsequently impact H2-sensitive microbial processes, such as methanogenesis. For example, the presence of sulfate in the organotrophic system always yielded low levels of H2 that were inhibitory to methanogenesis; however, the elevated levels of H2 in the phototrophic system favored methane production at significant levels, even in the presence of high sulfate concentrations. The myriad of other H2-sensitive microbial processes are expected to exhibit similar behavior.

Hoehler, Tori M.↗
NASA NTRS2002

Comparative ecology of H2 cycling in sedimentary and phototrophic ecosystems

The simple biochemistry of H2 is critical to a large number of microbial processes, affecting the interaction of organisms with each other and with the environment. The sensitivity of each of these processes to H2 can be described collectively, through the quantitative language of thermodynamics. A necessary prerequisite is to understand the factors that, in turn, control H2 partial pressures. These factors are assessed for two distinctly different ecosystems. In anoxic sediments from Cape Lookout Bight (North Carolina, USA), H2 partial pressures are strictly maintained at low, steady-state levels by H2-consuming organisms, in a fashion that can be quantitatively predicted by simple thermodynamic calculations. In phototrophic microbial mats from Baja California (Mexico), H2 partial pressures are controlled by the activity of light-sensitive H2-producing organisms, and consequently fluctuate over orders of magnitude on a daily basis. The differences in H2 cycling can subsequently impact any of the H2-sensitive microbial processes in these systems. In one example, methanogenesis in Cape Lookout Bight sediments is completely suppressed through the efficient consumption of H2 by sulfate-reducing bacteria; in contrast, elevated levels of H2 prevail in the producer-controlled phototrophic system, and methanogenesis occurs readily in the presence of 40 mM sulfate.

Review, Tutorial↗
NASA NTRS1982

Pressure-induced H2 opacity in the 5-micron region

The H2 opacity arising from the pure-rotational hexadecapole-induced transitions occurring during H2-H2 and H2-He collisions, and from the hexadecapole-induced and the quadrupole-induced transitions in H2-He collisions, has been calculated. The hexadecapole-induced and quadrupole-induced contributions from H2-H2 collisions are important H2 opacities in the frequency range from 700-3000/cm for temperatures appropriate to the outer planets. It is concluded that this opacity is needed in addition to the opacity from the extrapolation of the 0-0 and 1-0 H2-H2 collisionally-induced bands to interpret the spectrum at 5 microns for the outer planets.

Goorvitch, D.↗
NASA NTRS1994

H2 emission as a tracer of molecular hydrogen: Large-scale observations of Orion

We have detected extremely extended (greater than 1.5 deg, or 12 pc) near-infrared H2 line emission from the Orion A molecular cloud. We have mapped emission in the 1.601 micrometer(s) upsilon = 6 - 4 Q(1) and 2.121 micrometer(s) upsilon = 1 - 0 S(1) lines of H2 along a approx. 2 deg R.A. cut and from a 6' x 6' region near theta(sup 1) Ori C. The surface brightness of the extended H2 line emission is 10(exp -6) to 10(exp -5) ergs/s/sq. cm/sr. Based on the distribution and relative strengths of the H2 lines, we conclude that UV fluorescene is most likely the dominant H2 emission mechanism in the outer parts of the Orion cloud. Shock-heated gas does not make a major contribution to the H2 emission in this region. The fluorescent component of the total H2 upsilon = 1 - 0 S(1) luminosity from Orion is 30-40 solar luminosity. Molecular hydrogen excited by UV radiation from nearby OB stars contributes 98%-99% of the global H2 line emission from the Orion molecular cloud, even though this cloud has a powerful shock-excited H2 source in its core. The ability to detect large-scale H2 directly opens up new possibilities for the study of molecular clouds.

Luhman, M. L.↗
NASA NTRS1995

Structure of Co(H2)n + Clusters, for n = 1-6

The geometries and H2 binding energies have been determined for Co(H2)n (sup +), for n = 1-6. The binding energies are in good agreement with experiment. The shape of the clusters is used to explain the pairwise decrease in the binding energies. The bonding in CoH2 (sup +) and Co(H2)2 (sup +) is very similar and is enhanced by sd (sigma) hybridization. The next two H2 molecules add to the side of Co(H2)2 (sup +). These two additional H2 molecules cannot benefit from sd (sigma) hybridization and are less strongly bound. The addition of the fifth and sixth H2 molecules eliminates sd (sigma) hybridization as a mechanism for reducing Co-H2 repulsion. This coupled with the smaller Co to H2 (sigma *) donation results in another decrease in the binding energies.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1997

The Role of Conical Intersections in Electronic Quenching of a State OH by H2 and N2

Lester and coworkers have experimentally characterized complexes of OH in the X and A states with H2 and N2. Recently, we have carried out ab initio calculations of relevant portions of the ground state and excited state potential energy surfaces for these systems, including the conical intersection regions, which are responsible for electronic quenching of the A state of OH by H2 and N2. Both of these systems have weakly bound complexes in the X state and strongly bound complexes in the A state. The OH-H2 complex is T-shaped, while the OH-N2 complex is collinear. In both cases the H end of OH is oriented toward the H2 or N2 molecule, respectively. Rotation of the OH about its center of mass involves only a small barrier and rotation by 1800 so that the 0 end of OH is oriented toward the H2 or N2 molecule leads to conical intersections with the ground state surface. Since there is about 95 kcal/mol of available energy after crossing to the ground state surface, chemical reactions on the ground state surface are possible, in addition to electronic quenching. In the case of OH-H2, the conical intersection is much lower in energy than the OH (A state) + H2 asymptotic energy and the A state complex can be characterized as a hanging well on the upper cone of the conical intersection. Passage through the conical intersection places the system on the ground state potential energy surface with the possibility of going to OH (X state) + H2 (i.e. electronic quenching) or to H2O + H (reaction). For OH-N2, the A state complex is also a hanging well on the upper cone of the conical intersection, but the conical intersection is only slightly below the OH (A state) + H2 asymptotic energy. Passage through the conical intersection can lead to OH (X state) + N2 (i.e. electronic quenching), but so far reactive pathways have not been found.

Walch, Stephen P.↗
NASA NTRS2006

H2 Detection via Polarography

Polarography is the measurement of the current that flows in solution as a function of an applied voltage. The actual form of the observed polarographic current depends upon the manner in which the voltage is applied and on the characteristics of the working electrode. The new gas polarographic H2 sensor shows a current level increment with concentration of the gaseous H2 similar to those relating to metal ions in liquid electrolytes in well-known polarography. This phenomenon is caused by the fact that the diffusion of the gaseous H2 through a gas diffusion hole built in the sensor is a rate-determining step in the gaseous-hydrogen sensing mechanism. The diffusion hole artificially limits the diffusion of the gaseous H2 toward the electrode located at the sensor cavity. This gas polarographic H2 sensor is actually an electrochemical-pumping cell since the gaseous H2 is in fact pumped via the electrochemical driving force generated between the electrodes. Gaseous H2 enters the diffusion hole and reaches the first electrode (anode) located in the sensor cavity to be transformed into an H ions or protons; H ions pass through the electrolyte and reach the second electrode (cathode) to be reformed to gaseous H2. Gas polarographic O2 sensors are commercially available; a gas polarographic O2 sensor was used to prove the feasibility of building a new gas polarographic H2 sensor.

Dominquez, Jesus↗
NASA NTRSDate not supplied

Some NASA Perspectives on H2

This presentation provides the NASA perspective for government and industry technology developers world-wide who are exploring the potential for hydrogen (H2) in aviation applications including electric aircraft, airport vehicles, and airport related equipment. NASA’s H2 interest has been related to vehicle-level technology development and integration only, but NASA is keenly aware of the necessity of work focused on solving the challenges of H2 airport infrastructure. Some historical perspectives are provided on NASA efforts in H2 fuel cell development for space and aeronautics applications. NASA’s current research portfolio includes some investigation of H2 energy storage and hydrocarbon conversion for fuel cells on electric aircraft. There is no current emphasis on the other H2-related challenges. Over the years NASA has conducted research into “Quiet Green Transport” with a H2 fuel cell powered aircraft, an Emissionless Aircraft Study with Non Flow Through – Regenerative Fuel Cell (NFT-RFC) technology which captures the water, and an H2 fuel cell powered Unmanned Aerial Vehicle (UAV) study. NASA has flown a long endurance UAV using a RFC in the Low Emissions Alternative Power (LEAP) program. Recently, NASA conducted feasibility studies on hybrid SOFC with onboard hydrocarbon fuel reformation for aircraft primary propulsive power and secondary power under the Fostering Ultra-Efficient, Low-Emitting Aviation Power (FUELEAP) program. NASA currently has a multiyear program with the Center for Cryogenic High-Efficiency Electrical Technologies for Aircraft (CHEETA) to explore the benefits of using cryogenic H2 on aircraft for fuel cell propulsion and to provide superconductivity in electrical power management on the aircraft.

Power↗
NASA NTRS1998

Infrared Space Observatory Observations of Molecular Hydrogen in HH 54: Measurement of a Nonequilibrium Ratio of Ortho- to Para-H2

We have detected the S(1), S(2), S(3), S(4), and S(5) pure rotational lines of molecular hydrogen toward the outflow source HH 54 using the Short Wavelength Spectrometer on board the Infrared Space Observatory. The observed H2 line ratios indicate the presence of warm molecular gas with an H2 density of at least 10(sup 5) /cc and a temperature approximately 650 K in which the ratio of ortho- to para-H2 is only 1.2 -+ 0.4, significantly smaller than the equilibrium ratio of 3 expected in gas at that temperature. These observations imply that the measured ratio of ortho- to para-H2 is the legacy of an earlier stage in the thermal history of the gas when the gas had reached equilibrium at a temperature approximately 90 K. Based upon the expected timescale for equilibration, we argue that the nonequilibrium ratio of ortho- to para-H2 observed in HH 54 serves as a chronometer that places a conservative upper limit of approximately 5000 yr on the period for which the emitting gas has been warm. The S(2)/,S(l) and S(3)/S(1) H2 line ratios measured toward HH 54 are consistent with recent theoretical models of Timmermann for the conversion of para- to ortho-H2 behind slow, C-type shocks, but only if the preshock ratio of ortho- to para-H2 was approximately < 0.2.

Neufeld, David A.↗
NASA NTRS1999

The Ratio of Ortho- to Para-H2 in Photodissociation Regions

We discuss the ratio of ortho- to para-H2 in photodissociation regions (PDRs). We draw attention to an apparent confusion in the literature between the ortho-to-para ratio of molecules in FUV-pumped vibrationally excited states and the total H2 ortho-to-para abundance ratio. These ratios are not the same because the process of FUV pumping of fluorescent H2 emission in PDRs occurs via optically thick absorption lines. Thus gas with an equilibrium ratio of ortho- to para-H2 equal to 3 will yield FUV-pumped vibrationally excited ortho-to-para ratios smaller than 3, because the ortho-H2 pumping rates are preferentially reduced by optical depth effects. Indeed, if the ortho and para pumping lines are on the "square root" part of the curve of growth, then the expected ratio of ortho and para vibrational line strengths is 3(sup 1/2) approximately 1.7, close to the typically observed value. Thus, contrary to what has sometimes been stated in the literature, most previous measurements of the ratio of ortho- to para-H2 in vibrationally excited states are entirely consistent with a total ortho-to-para ratio of 3, the equilibrium value for temperatures greater than 200 K. We present an analysis and several detailed models that illustrate the relationship between the total ratios of ortho- to para-H2 and the vibrationally excited ortho-to-para ratios in PDRs. Recent Infrared Space Observatory measurements of pure rotational and vibrational H2 emissions from the PDR in the star-forming region S140 provide strong observational support for our conclusions.

Sternberg, Amiel↗