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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
NASA NTRS2000

Exotic Molecules in Space: A Coordinated Astronomical, Laboratory, and Theoretical Study

Great strides been made during the past three years in our laboratory investigation of molecules of astrophysical interest. Between 20 and 30 new molecules have been discovered each year of the grant with our ultrasensitive Fourier-transform microwave (FTM) spectrometer, bringing the total found during the last three years to 83. Six of these have already been discovered by us and colleagues in at least one astronomical source in the Galaxy, and a seventh, the molecular ion HC3NH+, has been detected by a Japanese group at Nobeyama Observatory. It is likely that most or many of the remaining 76 will be found with the powerful radio and far infrared telescopes now under construction or planned. The 32 papers published or submitted during the grant period are listed.

Thaddeus, Patrick↗
NASA NTRS2004

Precise Laboratory Measurement of LINR Frequencies Useful to Studies of Star and Planet Formation

In March 2002, we began a program in laboratory spectroscopy to provide accurate molecular line frequencies essential to studies of the motions and abundances in star-froming dense cores and planet-forming circumstellar disks. The CN radical is one of the most important tracers of dynamical motions in protoplanetary disks around low mass pre-main sequence stars. The millimeter-wave spectrum of CN consists of rotational transitions every 113 GHz which are split into many resolved hyperfine components. Very narrow and fairly bright lines of SiO in the ground vibrational state have been observed in regions where protostellar outflows interact with the cold ambient gas. In support of future astronomical observations in these regions, 10 successive rotational lines in the ground vibrational state of Si0 between 86 and 500 GHz, and two lines near 800 GHz were measured in the laboratory to an accuracy of a few kHz. A negative glow discharge spectrometer that will allow the determination of accurate line frequencies of molecular ions has been constructed. We are presently modifying the method for cooling the magnetic field enhanced (negative glow) discharge cell to 77 K.

Myers, Philip C.↗
NASA NTRS2003

Dissociative Ionization of Aromatic and Heterocyclic Molecules

Space radiation poses a major health hazard to humans in space flight. The high-energy charged particles in space radiation ranging from protons to high atomic number, high-energy (HZE) particles, and the secondary species they produce, attack DNA, cells, and tissues. Of the potential hazards, long-term health effects such as carcinogenesis are likely linked to the DNA lesions caused by secondary electrons in the 1 - 30 eV range. Dissociative ionization (DI) is one of the electron collision processes that can damage the DNA, either directly by causing a DNA lesion, or indirectly by producing radicals and cations that attack the DNA. To understand this process, we have developed a theoretical model for DI. Our model makes use of the fact that electron motion is much faster than nuclear motion and assumes DI proceeds through a two-step process. The first step is electron-impact ionization resulting in a particular state of the molecular ion in the geometry of the neutral molecule. In the second step the ion undergoes unimolecular dissociation. Thus the DI cross section sigma(sup DI)(sub a) for channel a is given by sigma(sup DI)(sub a) = sigma(sup I)(sub a) P(sub D) with sigma(sup I)(sub a) the ionization cross section of channel a and P(sub D) the dissociation probability. This model has been applied to study the DI of H2O, NH3, and CH4, with results in good agreement with experiment. The ionization cross section sigma(sup I)(sub a) was calculated using the improved binary encounter-dipole model and the unimolecular dissociation probability P(sub D) obtained by following the minimum energy path determined by the gradients and Hessians of the electronic energy with respect to the nuclear coordinates of the ion. This model is used to study the DI from the low-lying channels of benzene and pyridine to understand the different product formation in aromatic and heterocyclic molecules. DI study of the DNA base thymine is underway. Solvent effects will also be discussed.

Huo, Winifred M.↗
NASA NTRS2005

Plasma in a Pulsed Discharge Environment

The plasma generated in a pulsed slit discharge nozzle is used to form molecular ions in an astrophysically relevant environment. The plasma has been characterized as a glow discharge in the abnormal regime. Laboratory studies help understand the formation processes of polycyclic aromatic hydrocarbon (PAH) ions that are thought to be the source of the ubiquitous unidentified infrared bands.

Remy, J.↗
NASA NTRS2005

Precise Laboratory Measurement of Line Frequencies Useful to Studies of Star and Planet Formation

In March 2002, we began a program in laboratory spectroscopy to provide accurate molecular line frequencies essential to studies of the motions and abundance in star-forming dense cores and planet-forming circumstellar disks. Summarized here is the progress that has been made in Year 3 of this grant. Work included measurement of 10 successive rotational lines in the ground vibrational state of SiO between 86 and 500 GHz, and two lines near 800 GHz to an accuracy of a few kHz; conducting pilot experiments on molecular ions in collision-free supersonic beams, including HCO+, N2H+, and H2D+; measurement of 22 lines of CN between 113 and 340 GHz; and setting up an experiment that would allow us to refine earlier measurements of the neutral species such as C3H2, CCS, H2CS, and SO by observing the very narrow sub-Doppler (Lamb dip) features in the millimeter-wave spectra of these species.

Myers, Philip C.↗
NASA NTRS2006

The Effect of Bonding on the Fragmentation of Small Systems

Recent dissociative recombination (DR) experiments have reported that the observed reaction products depend on the structure, bonding, and charge centre of the molecular ion. For examples, the dominant product channel observed in the DR of D5(+)(2), N2O2(+)(1), and D5O2(+)(3) suggests that the former two ions have the form D3(+) D2, and NO(+) NO(1), respectively, whilst the latter is known to have the form D2O D(+) D2O (3). Here we compare and contrast these observations by investigating the DR of one of the simplest such systems, Li(+) H2. This system, a weakly bound cluster with the charge centre located on the lithium atom, will provide us with an excellent opportunity for investigating the role played by the type of bonds and charge centre in the DR process.

Thomas, R. D.↗
NASA NTRS2007

Muon Catalyzed Fusion

Muon catalyzed fusion is a process in which a negatively charged muon combines with two nuclei of isotopes of hydrogen, e.g, a proton and a deuteron or a deuteron and a triton, to form a muonic molecular ion in which the binding is so tight that nuclear fusion occurs. The muon is normally released after fusion has taken place and so can catalyze further fusions. As the muon has a mean lifetime of 2.2 microseconds, this is the maximum period over which a muon can participate in this process. This article gives an outline of the history of muon catalyzed fusion from 1947, when it was first realised that such a process might occur, to the present day. It includes a description of the contribution that Drachrnan has made to the theory of muon catalyzed fusion and the influence this has had on the author's research.

Armour, Edward A.G.↗
NASA NTRS2017

Revised Models of Interstellar Nitrogen Isotopic Fractionation

Nitrogen-bearing molecules in cold molecular clouds exhibit a range of isotopic fractionation ratios and these molecules may be the precursors of 15N enrichments found in comets and meteorites. Chemical model calculations indicate that atom-molecular ion and ion-molecule reactions could account for most of the fractionation patterns observed. However, recent quantum-chemical computations demonstrate that several of the key processes are unlikely to occur in dense clouds. Related model calculations of dense cloud chemistry show that the revised 15N enrichments fail to match observed values. We have investigated the effects of these reaction rate modifications on the chemical model of Wirstrom et al. (2012) for which there are significant physical and chemical differences with respect to other models. We have included 15N fractionation of CN in neutral-neutral reactions and also updated rate coefficients for key reactions in the nitrogen chemistry. We find that the revised fractionation rates have the effect of suppressing 15N enrichment in ammonia at all times, while the depletion is even more pronounced, reaching 14N/15N ratios of >2000. Taking the updated nitrogen chemistry into account, no significant enrichment occurs in HCN or HNC, contrary to observational evidence in dark clouds and comets, although the 14N/15N ratio can still be below 100 in CN itself. However, such low CN abundances are predicted that the updated model falls short of explaining the bulk 15N enhancements observed in primitive materials. It is clear that alternative fractionating reactions are necessary to reproduce observations, so further laboratory and theoretical studies are urgently needed.

Wirstrom, E. S.↗
NASA NTRS2018

A Compact Two-Step Laser Time-Of-Flight Mass Spectrometer for In Situ Analysis of Planetary Surfaces

Two-step laser mass spectrometry (L2MS) has proved to be a powerful tool for the analysis of aromatic organics in icy planetary simulants, meteorites, asphaltenes on Earth, and returned cometary particles from the Stardust mission. L2MS employs two lasers to separate the desorption and ionization processes of laser desorption ionization into distinct steps. In the first step, an infrared laser desorbs neutrals from a solid sample surface; in the second step, an ultraviolet laser forms molecular ions within the neutral plume through a resonance-enhanced process to minimize fragment at ion of complex species. We have recently demonstrated that the L2MS technique is compatible with a compact TOF-MS that could form the center piece of a future in situ landed planetary mission emphasizing surface chemistry or astrobiology. The increased sensitivity and selectivity offered by this technique has been demonstrated in analyses of various planetary analog mixtures and meteorite powders, and representative results of these analyses will be presented.

Getty, Stephanie A.↗
NASA NTRS2018

New O+CO2 Scattering Cross Sections and Their Impact on Photochemical Atmospheric Escape of Oxygen from Mars

Dissociative recombination of O2+ and CO2+ molecular ions in the upper atmosphere of Mars is a major source of suprathermal (hot) oxygen atoms. A significant fraction of hot O atoms are sufficiently fast to overcome Mars' gravitational potential and escape to space. This mechanism is known as photochemical escape (PE) and found to be one of the major escape mechanisms presently active on Mars. The Mars Atmosphere and Volatile Evolution Mission (MAVEN) can constrain the PE rate from measurements of electron temperature and density and ion temperature and density. Escape probabilities of hot O can then be constructed from in-situ neutral densities and escaping O flux loss due to collisions with atmospheric background gases. Due to CO2 abundance in the upper atmosphere, O+CO2 scattering is the most important sink of the escaping hot O flux that strongly affects estimates of total atomic oxygen escape rate obtained from MAVEN data, as outlined above. New O+CO2 elastic and inelastic cross sections were constructed from first principles for collision energies from 0.01-5 eV. O(3P)+CO2 collisions were described using new 4D electronic potential energy surfaces (PESs) for restricted geometries. Three lowest triplet states of CO2 were considered for symmetric, bending, and asymmetric vibrational modes. The cross sections were determined from close-coupling calculations performed on individual surfaces using vibrating rotor approximations for CO2 molecule. Differential and momentum transfer cross sections, of use in energy transfer atmospheric models, were also constructed. The obtained cross sections are in excellent agreement with published results. Our new elastic cross sections are significantly smaller than assumed in earlier atmospheric escape models, resulting in larger photochemical escape rate of O from Mars, as estimated from a 1D escape model. Our results agree well with estimated hot O flux (about 9 x 10(sup 25) s(sup -1)) derived from altitude profiles of 130.4 nm O emission measured up to ~4,000 km by the Imaging Ultraviolet Spectrograph on MAVEN orbiter.

Atmospheric↗
NASA NTRS2017

Revised Models of Interstellar Nitrogen Isotopic Fractionation

Nitrogen-bearing molecules in cold molecular clouds exhibit a range of isotopic fractionation ratios and these molecules may be the precursors of (15)N enrichments found in comets and meteorites. Chemical model calculations indicate that atom-molecular ion and ion-molecule reactions could account for most of the fractionation patterns observed. However, recent quantum-chemical computations demonstrate that several of the key processes are unlikely to occur in dense clouds. Related model calculations of dense loud chemistry show that the revised (15)N enrichments fail to match observed values. We have investigated the effects of these reaction rate modifications on the chemical model of Wirstrom et al. (2012) for which there are significant physical and chemical differences with respect to other models. We have included (15)N fractionation of CN in neutral-neutral reactions and also updated rate coefficients for key reactions in the nitrogen chemistry. We find that the revised fractionation rates have the effect of suppressing (15)N enrichment in ammonia at all times, while the depletion is even more pronounced, reaching (14)N/(15)N ratios of > 2000. Taking the updated nitrogen chemistry into account, no sigificant enrichment occurs in HCN or HNC, contrary to observational evidence in dark clouds and comets, although the (14)N/(15)N ratio can still be below 100 in CN itself. However, such low CN abundances are predicted that the updated model falls short of explaining the bulk (15)N enhancements observed in primitive materials. It is clear that alternative fractionating reactions are necessary to reproduce observations, so further laboratory and theoretical studies are urgently needed.

Astrochemistry↗
NASA NTRS2020

Propanal, an Interstellar Aldehyde - First Infrared Band Strengths and Other Properties of the Amorphous and Crystalline Forms

Chemical evolution in molecular clouds in the interstellar medium is well established, with the identification of over 200 molecules and molecular ions. Among the classes of interstellar organic compounds found are the aldehydes. However, laboratory work on the aldehydes has scarcely kept pace with astronomical discoveries as little quantitative solid-phase infrared (IR) data has been published on any of the aldehydes, and the same is true for important properties such as density, refractive indices, and vapor pressures. In this paper we examine the IR spectra of solid propanal (HC(O)CH2CH3, propionaldehyde), along with several physical properties, for both the amorphous and crystalline forms of the compound. The quantitative measurements we report, such as infrared intensities and optical constants, will be useful in laboratory investigations of the formation and evolution of propanal-containing ices, will serve as benchmark data for theoretical investigations, and will inform observational studies.

Yukiko Yagi Yarnall↗
NASA NTRS2008

Saturn Magnetospheric Impact on Surface Molecular Chemistry and Astrobiological Potential of Enceladus

The active south polar surface of Enceladus is exposed to strong chemical processing by direct interaction with charged plasma and energetic particles in the local magnetospheric environment of this icy moon. Chemical oxidation activity is suggested by detection of H202 at the surface in this region and less directly by substantial presence of C02, CO, and N2 in the plume gases. Molecular composition of the uppermost surface, including ejecta from plume activity, is radiolytically transformed mostly by penetrating energetic electrons with lesser effects from more depleted populations of energetic protons. The main sources of molecular plasma ions and E-ring dust grains in the magnetospheric environment are the cryovolcanic plume emissions from Enceladus. These molecular ions and the dust grains are chemically processed by magnetospheric interactions that further impact surface chemistry on return to Enceladus. For example, H20 neutrals dominating the emitted plume gas return to the surface mostly as H30+ ions after magnetospheric processing. Surface oxidant loading is further increased by return of radiolytically processed ice grains from the E-ring. Plume frost deposition and micrometeoroid gardening protect some fraction of newly produced molecular species from destruction by further irradiation. The evident horizontal and vertical mobility of surface ices in the south polar region drive mixing of these processed materials into the moon interior with potential impacts on deep ice molecular chemistry and plume gas production. Similarly as suggested previously for Europa, the externally driven source of radiolytic oxidants could affect evolution of life in any subsurface liquid water environments of Enceladus.

Cooper, Paul D.↗
NASA NTRS1986

Effects of different convection models upon the high-latitude ionosphere

The plasma convection models of Volland (1975) and Heelis (1982) are utilized to study the ionosphere. The parameters for the two models are evaluated. The two-cell convection models have similar total cross tail electric potential, diameter of the polar cap, and potential falloff rate outside the polar cap; however, they differ in maximum potential, and the electric field in the polar cap. The input parameters for the high-latitude ionospheric model are described. Two high-latitude ionospheric model runs were conducted and the data are compared in terms of electron density at and above the F 2 peak, attitude of the F 2 peak, ion temperature, and molecular-atomic ion transition height. The altitude dependence of electron density is analyzed using coherent scatter radar data. The data reveal differences between the two models in the height of the F 2 peak and in the ion temperature. The altitude values of the Heelis model are higher than the Volland model in the region where plasma is transported into the polar cap and lower in the region plasma is transported out of the polar cap; the Heelis model also produces an increase in ion temperature. It is noted that the ionosphere has a limited dependence upon the details of the convection models.

Rasmussen, C. E.↗
NASA NTRS1988

Molecular dynamics study of ion capture from water by a model ionophore, tetraprotonated cryptand SC24

The molecular dynamics of chloride capture from water by the tetraprotonated cryptand SC24 has been studied for the cases of 19 distances between the criptand and the chloride. The chloride capture is found to be characterized by a rapid cooperative change in the conformation of the cryptand when the Cl(-) begins to enter the ligand and just as it encounters the energy barrier. The conformational transition is associated with a shift of three N-H bonds from the pure endo orientation, such that they point toward the chloride.

Owenson, Brian↗