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NASA NTRS1977

The structure of the planets Jupiter and Saturn

Planetary models for Jupiter and Saturn are computed using a fourth-order theory and an equation of state for the molecular hydrogen and helium planetary envelopes taken from the Monte Carlo calculations of Slattery and Hubbard (1976). Models for Jupiter are found that have a small amount of heavy elements either mixed with hydrogen and helium throughout the interior of the planet or concentrated in a small dense core. Saturn is modeled with a solar-composition hydrogen and helium envelope and a small dense core. It is concluded that the molecular equation of state linked with suitable interior equations of state can produce Jovian models which satisfy the observational data. The planetary models show that the enrichment of heavy elements (relative to solar composition) is approximately 3 times for Jupiter and 10 times for Saturn.

Slattery, W. L.↗

NASA NTRS1993

Relativistic effects on the bonding and properties of the hydrides of platinum

The ground state of PtH2 and several low-lying states of PtH(+) and PtH have been studied at the all-electron self-consistent-field level of theory to examine the importance of relativistic effects. The results of calculations based on Dirac-Hartree-Fock theory, nonrelativistic theory, and the spin-free no-pair relativistic approximation of Hess are compared to separate the effects of the spin-free terms and the spin-orbit terms of the Hamiltonian on the relativistic corrections to the molecular properties. Comparison is also made between first-order perturbation theory including the one-electron spin-free terms and the method of Hess to determine the size of effects beyond first order. It is found that the spin-orbit interaction significantly affects the properties and energetics of these molecules because of the participation of the Pt 5d orbitals in the bonding, and that effects beyond first order in perturbation theory are large. Any treatment of Pt compounds will have to include both the spin-free and spin-orbit interactions for an accurate description.

Dyall, Kenneth G.↗

NASA NTRS1997

The Submillimeter Wave Astronomy Satellite: Science objectives and instrument description

The submillimeter wave astronomy satellite (SWAS) mission is dedicated to the investigation of star formation and interstellar chemistry. In order to perform the mission, SWAS will survey dense molecular clouds within the Milky Way Galaxy in either the ground state or a low-lying transition of five astrophysically-significant species: H2O, H2(18)O, O2, C I and (13)CO. The observation of these lines will: test theories that predict that these species are dominant coolants of molecular clouds during early stages of their collapse to form stars and planets, and supply information concerning the abundance of species central to the chemical models of dense interstellar gas. The SWAS will use two independent Schottky barrier diode mixers and a 53 x 68 sq cm, off-axis Cassegrain antenna.

Melnick, G. J.↗

NASA NTRS1999

The Density Matrix of H20 - N2 In the Coordinate Representation: A Monte Carlo Calculation of the Far-Wing Line Shape

The far-wing line shape theory within the binary collision and quasistatic framework has been developed using the coordinate representation. Within this formalism, the main computational task is the evaluation of multidimensional integrals whose variables are the orientational angles needed to specify the initial and final positions of the system during transition processes. Using standard methods, one is able to evaluate the 7-dimensional integrations required for linear molecular systems, or the 7-dimensional integrations for more complicated asymmetric-top (or symmetric-top) molecular systems whose interaction potential contains cyclic coordinates. In order to obviate this latter restriction on the form of the interaction potential, a Monte Carlo method is used to evaluate the 9-dimensional integrations required for systems consisting of one asymmetric-top (or symmetric-top) and one linear molecule, such as H20-N2. Combined with techniques developed previously to deal with sophisticated potential models, one is able to implement realistic potentials for these systems and derive accurate, converged results for the far-wing line shapes and the corresponding absorption coefficients. Conversely, comparison of the far-wing absorption with experimental data can serve as a sensitive diagnostic tool in order to obtain detailed information on the short-range anisotropic dependence of interaction potentials.

Ma, Q.↗

NASA NTRS1999

Absolute Rovibrational Intensities for the Chi(sup 1)Sigma(sup +) v=3 <-- 0 Band of (12)C(16)O Obtained with Kitt Peak and BOMEM FTS Instruments

This work was initiated to compare absolute line intensities retrieved with the Kitt Peak FTS (Fourier Transform Spectrometer) and Ames BOMEM FTS. Since thermal contaminations can be a problem using the BOMEM instrument if proper precautions are not taken it was thought that measurements done at 6300 per cm would more easily result in satisfactory intercomparisons. Very recent measurements of the CO 3 <-- 0 band fine intensities confirms results reported here that the intensities listed in HITRAN (High Resolution Molecular Absorption Database) for this band are on the order of six to seven percent too low. All of the infrared intensities in the current HITRAN tabulation are based on the electric dipole moment function reported fifteen years ago. The latter in turn was partly based on intensities for the 3 <-- 0 band reported thirty years ago. We have, therefore, redetermined the electric dipole moment function of ground electronic state CO.

Chackerian, Charles, Jr.↗

NASA NTRS2002

Peptides at Membrane Surfaces and their Role in the Origin of Life

All ancestors of contemporary cells (protocells) had to transport ions and organic matter across membranous walls, capture and utilize energy and transduce environmental signals. In modern organisms, all these functions are preformed by membrane proteins. We make the parsimonious assumption that in the protobiological milieu the same functions were carried out by their simple analogs - peptides. This, however, required that simple peptides could self-organize into ordered, functional structures. In a series of detailed, molecular-level computer simulations we demonstrated how this is possible. One example is the peptide (LSLLLSL)3 which forms a trameric bundle capable of transporting protons across membranes. Another example is the transmembrane pore of the influenza M2 protein. This aggregate of four identical alpha-helices, each built of 25 amino acids, forms an efficient and selective voltage-gated proton channel. Our simulations explain the gating mechanism in this channel. The channel can be re-engineered into a simple proton pump.

Pohorille, Andrew↗

NASA NTRS2001

Multivariate Analysis of Solar Spectral Irradiance Measurements

Principal component analysis is used to characterize approximately 7000 downwelling solar irradiance spectra retrieved at the Southern Great Plains site during an Atmospheric Radiation Measurement (ARM) shortwave intensive operating period. This analysis technique has proven to be very effective in reducing a large set of variables into a much smaller set of independent variables while retaining the information content. It is used to determine the minimum number of parameters necessary to characterize atmospheric spectral irradiance or the dimensionality of atmospheric variability. It was found that well over 99% of the spectral information was contained in the first six mutually orthogonal linear combinations of the observed variables (flux at various wavelengths). Rotation of the principal components was effective in separating various components by their independent physical influences. The majority of the variability in the downwelling solar irradiance (380-1000 nm) was explained by the following fundamental atmospheric parameters (in order of their importance): cloud scattering, water vapor absorption, molecular scattering, and ozone absorption. In contrast to what has been proposed as a resolution to a clear-sky absorption anomaly, no unexpected gaseous absorption signature was found in any of the significant components.

Pilewskie, P.↗

NASA NTRS1995

Modeling the Gas Flux From a Jupiter-Class Comet Nucleus

Sublimation and gas flux of volatile ices from porous bodies in the Solar System are important, observable phenomena. Surface erosion and dust build-up on a comet nucleus and coma formation are processes attributable to the flux of sublimating gases. Our computer simulations focus on the gas flux from volatile, icy components in the surface layer of a porous, Jupiter-class comet in order to investigate the relationship of the observed relative molecular abundances in the coma with those in then nucleus. We compare results from one-dimensional and two-dimensional models.

Jupiter Comet↗

NASA NTRS1989

Molecular and mass spectroscopic analysis of isotopically labeled organic residues

Experimental studies aimed at understanding the evolution of complex organic molecules on interstellar grains were performed. The photolysis of frozen gas mixtures of various compositions containing H2O, CO, NH3, and CH4 was studied. These species were chosen because of their astrophysical importance as deducted from observational as well as theoretical studies of ice mantles on interstellar grains. These ultraviolet photolyzed ices were warmed up in order to produce refractory organic molecules like the ones formed in molecular clouds when the icy mantles are being irradiated and warmed up either by a nearby stellar source or impulsive heating. The laboratory studies give estimates of the efficiency of production of such organic material under interstellar conditions. It is shown that the gradual carbonization of organic mantles in the diffuse cloud phase leads to higher and higher visual absorptivity - yellow residues become brown in the laboratory. The obtained results can be applied to explaining the organic components of comets and their relevance to the origin of life.

Mendoza-Gomez, Celia X.↗

NASA NTRS1999

Envelope structure of deeply embedded young stellar objects in the Serpens Molecular Cloud

Aperture-synthesis and single-dish (sub-) millimeter molecular-line and continuum observations reveal in great detail the envelope structure of deeply embedded young stellar objects (SMM 1 = FIRS 1, SMM 2, SMM 3, SMM 4) in the densely star-forming Serpens Molecular Cloud. SMM 1, 3, and 4 show partially resolved (>2" = 800 AU) continuum emission in the beam of the Owens Valley Millimeter Array at lambda = 3.4-1.4 mm. The continuum visibilities accurately constrain the density structure in the envelopes, which can be described by a radial power law with slope -2.0 +/- 0.5 on scales of 300 to 8000 AU. Inferred envelope masses within a radius of 8000 AU are 8.7, 3.0, and 5.3 Msolar for SMM 1, 3, and 4, respectively. A point source with 20%-30% of the total flux at 1.1 mm is required to fit the observations on long baselines, corresponding to warm envelope material within approximately 100 AU or a circumstellar disk. No continuum emission is detected interferometrically toward SMM 2, corresponding to an upper limit of 0.2 Msolar assuming Td = 24 K. The lack of any compact dust emission suggests that the SMM 2 core does not contain a central protostar. Aperture-synthesis observations of the 13CO, C18O, HCO+, H13CO+, HCN, H13CN, N2H+ 1-0, SiO 2-1, and SO 2(2)-1(1) transitions reveal compact emission toward SMM 1, 3, and 4. SMM 2 shows only a number of clumps scattered throughout the primary field of view, supporting the conclusion that this core does not contain a central star. The compact molecular emission around SMM 1, 3, and 4 traces 5"-10" (2000-4000 AU) diameter cores that correspond to the densest regions of the envelopes, as well as material directly associated with the molecular outflow. Especially prominent are the optically thick HCN and HCO+ lines that show up brightly along the walls of the outflow cavities. SO and SiO trace shocked material, where their abundances may be enhanced by 1-2 orders of magnitude over dark-cloud values. A total of 31 molecular transitions have been observed with the James Clerk Maxwell and Caltech Submillimeter telescopes in the 230, 345, 490, and 690 GHz atmospheric windows toward all four sources, containing, among others, lines of CO, HCO+, HCN, H2CO, SiO, SO, and their isotopomers. These lines show 20-30 km s-1 wide line wings, deep and narrow (1-2 km s-1) self-absorption, and 2-3 km s-1 FWHM line cores. The presence of highly excited lines like 12CO 4-3 and 6-5, 13CO 6-5, and several H2CO transitions indicates the presence of material with temperatures > or approximately 100 K. Monte Carlo calculations of the molecular excitation and line transfer show that the envelope model derived from the dust emission can successfully reproduce the observed line intensities. The depletion of CO in the cold gas is modest compared to values inferred in objects like NGC 1333 IRAS 4, suggesting that the phase of large depletions through the entire envelope is short lived and may be influenced by the local star formation density. Emission in high-excitation lines of CO and H2CO requires the presence of a small amount of approximately 100 K material, comprising less than 1% of the total envelope mass and probably associated with the outflow or the innermost region of the envelope. The derived molecular abundances in the warm (Tkin > 20 K) envelope are similar to those found toward other class 0 YSOs like IRAS 16293-2422, though some species appear enhanced toward SMM 1. Taken together, the presented observations and analysis provide the first comprehensive view of the physical and chemical structure of the envelopes of deeply embedded young stellar objects in a clustered environment on scales between 1000 and 10,000 AU.

NASA Discipline Exobiology↗

NASA NTRS2012

The Possible Interstellar Anion CH2CN-: Spectroscopic Constants, Vibrational Frequencies, and Other Considerations

The A 1B1 <-1A0 excitation into the dipole-bound state of the cyanomethyl anion (CH2CN􀀀) has been hypothesized as the carrier for one di use interstellar band. However, this particular molecular system has not been detected in the interstellar medium even though the related cyanomethyl radical and the isoelectronic ketenimine molecule have been found. In this study we are employing the use of proven quartic force elds and second-order vibrational perturbation theory to compute accurate spectroscopic constants and fundamental vibrational frequencies for ~X 1A0 CH2CN􀀀 in order to assist in laboratory studies and astronomical observations. Keywords: Astrochemistry, ISM: molecular anions, Quartic force elds, Rotational constants, Vibrational frequencies

Astrochemistry↗

NASA NTRS1986

C3H2 observations as a diagnostic probe for molecular clouds

Recently the three-membered ring molecule, cyclopropenylidene, C3H2, has been identified in the laboratory and detected in molecular clouds by Thaddeus, Vrtilek and Gottlieb (1985). This molecule is wide-spread throughout the Galaxy and has been detected in 25 separate sources including cold dust clouds, circumstellar envelopes, HII regions, and the spiral arms observed against the Cas supernova remnant. In order to evaluate the potential of C3H2 as a diagnostic probe for molecular clouds, and to attempt to identify the most useful transitions, statistical equilibrium calculations were carried out for the lowest 24 levels of the ortho species and the lowest 10 levels of the para species. Many of the sources observed by Matthews and Irvine (1985) show evidence of being optically thick in the 1(10)-1(01) line. Consequently, the effects of radiative trapping should be incorporated into the equilibrium calculations. This was done using the Large Velocity Gradient approximation for a spherical cloud of uniform density. Some results of the calculations for T(K)=10K are given. Figures are presented which show contours of the logarithm of the ratio of peak line brightness temperatures for ortho-para pairs of lines at similar frequencies. It appears that the widespread nature of C3H2, the relatively large strength of its spectral lines, and their sensitivity to density and molecular abundance combine to make this a useful molecule for probing physical conditions in molecular clouds. The 1(10)-1(01) and 2(20)-2(11) K-band lines may be especially useful in this regard because of the ease with which they are observed and their unusual density-dependent emission/absorption properties.

Avery, L. W.↗

NASA NTRS2021

A Deep Search for Five Molecules in the 49 Ceti Debris Disk

Surprisingly strong CO emission has been observed from more than a dozen debris disks around nearby main-sequence stars. The origin of this CO is unclear, in particular whether it is left over from the protoplanetary disk phase or is second-generation material released from collisions between icy bodies like debris dust. The primary unexplored avenue for distinguishing the origin of the material is understanding its molecular composition. Here we present a deep search for five molecules (CN, HCN, HCO+, SiO, and CH3OH) in the debris disk around 49 Ceti. We take advantage of the high sensitivity of the Atacama Large Millimeter/submillimeter Array at Band 7 to integrate for 3.2 hr at modest spatial (1′′) and spectral (0.8 km s−1) resolution. Our search yields stringent upper limits on the flux of all surveyed molecular lines, which imply abundances relative to CO that are orders of magnitude lower than those observed in protoplanetary disks and solar system comets, and also those predicted in outgassing models of second-generation material. However, if CI shielding is responsible for extending the lifetime of any CO produced in second-generation collisions as proposed by Kral et al., then the line ratios do not reflect true ice phase chemical abundances but rather imply that CO is shielded by its own photodissociation product, CI, and other molecules are rapidly photodissociated by the stellar and interstellar radiation field.

Debris disks↗

NASA NTRS2018

Molecular Dynamics Simulations of Liquid and Polymer Electrolytes for Energy Storage Devices

Advancing beyond current lithium-ion technology is necessary in order to enable energy storage devices for electric airplanes. Electrolyte stability is a key limiting factor, yet the design of improved electrolytes remains a formidable challenge. Molecular dynamics (MD) simulations are a powerful tool for studying electrolytes, since they can be used to evaluate structural, thermodynamic, and transport properties, and can provide molecular-level detail often inaccessible to experimental techniques. Our computational materials groups at the NASA Ames Research Center has developed models and methods to accurately simulate both liquid and polymer electrolytes.We report the results from atomistic MD simulations of several electrolyte materials, with lithium salts dissolved in ionic liquids, dimethoxyethane (DME), and polyethylene oxide (PEO). For improved accuracy, we employ polarizable models, where each atom is given an environment-dependent atomic dipole. The simulations accurately predict bulk transport properties, including viscosity, diffusion, and ionic conductivity, in quantitative agreement with available experimental data. Moreover, the simulations provide important insights into the solvation structure of the lithium ions.We also report the results from coarse-grained MD simulations of polyanion electrolytes. In order to more efficiently capture the longer length- and time-scales of these systems, we employ a generic bead-spring model. These simulations provide important insight into how the polymer chain architecture and ionic interaction strengths affect the ionic aggregation behavior and cation dynamics. Despite the simplicity of the model, the simulations yield qualitative agreement with experimental data for similar systems.

Abbott, Lauren J.↗

NASA NTRS1996

Incorporation of New Benzofulvene Derivatives Into Polymers to Give New NLO Materials

The need for fast electro-optic switches and modulators for optical communication, and laser frequency conversion has created a demand for new second-order non-linear optical materials. One approach to produce such materials is to align chromophores with large molecular hyperpolarizabilities in polymers. Recently fulvenes and benzofulvenes which contain electron donating groups have been shown to exhibit large second-order non-linear optical properties. The resonance structures shown below suggest that intramolecular charge transfer (ICT) should be favorable in omega - (hydroxyphenyl)benzofulvenes and even more favorable in omega-omega - (phenoxy)benzofulvenes because of the enhanced donor properties of the O group. This ICT should lead to enormously enhanced second-order hyperpolarizability. We have prepared all three new omega - (hydroxyphenyl)benzofulvenes by the condensation of indene with the appropriate hydroxyaryl aldehyde in MeOH or MeOH/H2O under base catalysis. In a similar fashion we have prepared substituted benzofulvenes with multipal donor groups. Preliminary studies show that some of our benzofulvene derivatives exhibit second order harmonic generation (SHG). Measurements were carried out by preparing host-guest polymers. The results of our work on benzofulvene derivatives in host-guest polymers when covalently bonded in the polymer will be described.

Bowens, Andrea D.↗

NASA NTRS1991

Distances to diffuse interstellar clouds from IRAS measurements and observations of optical absorption lines

Distances to diffuse interstellar clouds were determined from the amount of ultraviolet radiation that penetrates into the cloud and that arises from a nearby B star. The environment around 67 Ophiuchi, 20 Aquilae, kappa Aquilae, and 9 Cephei were studied. The intensities at 60 and 100 micron, as measured by IRAS, were used to derive dust temperatures for the clouds. Enhanced dust temperatures would indicate an influence of the star's radiation field on a cloud. Observation of molecular absorption were compared to the results of simplified chemical models in order to search for enhanced photodissociation that is caused by the star. Enhanced dust temperatures were observed for clouds in the vicinities of 20 Aql, kappa Agl, and 9 Cep. The range of the star's influence was found to be typically 1-5 pc. On the other hand, chemical analyses of the molecular data, which pertain to foreground gas, did not reveal the presence of enhanced dissociative flux from the sample of stars. Thus, upper limits were derived for the distances from the sun to the foreground material.

Federman, S. R.↗

NASA NTRS2009

Circuits Enhance Scientific Instruments and Safety Devices

Since its founding in 1958, NASA has pioneered the use of different frequencies on the electromagnetic spectrum - including X-ray, microwave, and infrared wavelengths - to gather information about distant celestial bodies. During the 1962 Mariner 2 mission, NASA used microwave radiometers that operated in the range of 15-23 gigahertz (GHz) to assess the surface temperature of Venus and to determine the percentage of water vapor in its atmosphere. Today, there is another area on the spectrum proving uniquely useful to scientists: the terahertz (THz) range, spanning from about 100 GHz-10,000 GHz. (1 THz equals approximately 1,000 GHz.) Terahertz frequencies span the lesser-known gap on the electromagnetic spectrum between microwave radiation and infrared (and visible) light, falling within the spectral range where most simple molecules resonate. This molecular resonance makes terahertz particularly useful for chemical spectroscopy and the remote sensing of specific molecules. In the 1990s, NASA began using frequencies above 300 GHz (more than an order of magnitude higher than the instrumentation on Mariner 2) to perform spectral analysis of molecular clouds and planetary atmospheres. Instruments using these higher frequencies have included the Microwave Limb Sounder (MLS) on the Upper Atmosphere Research Satellite (UARS), deployed from 1991-2001, and the Microwave Instrument for the Rosetta Orbiter (MIRO), launched in 2004. With UARS-MLS, NASA used advanced terahertz receivers to measure the emission signatures from atmospheric molecules, providing researchers with valuable data about the changes in the Earth s protective ozone layer. MIRO, set to rendezvous with the comet 67P Churyumov-Gerasimenko in 2014, will use terahertz instrumentation to analyze the comet s dust and gases. Although NASA has been a driving force behind the development of terahertz technology, scientific equipment for terahertz research - including transmitters, receivers, and basic test and measurement equipment - is not widely available, making scientific experiments in this range between traditional electronics and quantum photonics more costly and greatly limiting commercial development in the field. Given NASA s interest in studying distant bodies in space as well as in improving life on Earth, the Agency has collaborated with private industry to develop terahertz technologies.

Source record↗

NASA NTRS2004

Macromolecular Crystallization in Microgravity

The key concepts that attracted crystal growers, macromolecular or solid state, to microgravity research is that density difference fluid flows and sedimentation of the growing crystals are greatly reduced. Thus, defects and flaws in the crystals can be reduced, even eliminated, and crystal volume can be increased. Macromolecular crystallography differs from the field of crystalline semiconductors. For the latter, crystals are harnessed for their electrical behaviors. A crystal of a biological macromolecule is used instead for diffraction experiments (X-ray or neutron) to determine the three-dimensional structure of the macromolecule. The better the internal order of the crystal of a biological macromolecule then the more molecular structure detail that can be extracted. This structural information that enables an understanding of how the molecule functions. This knowledge is changing the biological and chemical sciences with major potential in understanding disease pathologies. Macromolecular structural crystallography in general is a remarkable field where physics, biology, chemistry, and mathematics meet to enable insight to the basic fundamentals of life. In this review, we examine the use of microgravity as an environment to grow macromolecular crystals. We describe the crystallization procedures used on the ground, how the resulting crystals are studied and the knowledge obtained from those crystals. We address the features desired in an ordered crystal and the techniques used to evaluate those features in detail. We then introduce the microgravity environment, the techniques to access that environment, and the theory and evidence behind the use of microgravity for crystallization experiments. We describe how ground-based laboratory techniques have been adapted to microgravity flights and look at some of the methods used to analyze the resulting data. Several case studies illustrate the physical crystal quality improvements and the macromolecular structural advances. Finally, limitations and alternatives to microgravity and future directions for this research are covered.

Snell, Edward H.↗