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NASA NTRS1998

The Mid-Infrared Spectrum of the Galactic Center: A Starburst Nucleus

Using the Michelson interferometer on the Midcourse Space Experiment (MSX), we have taken spectra of many positions in the central 25 min of the Galactic Center (GC) with a 6 min x 9 min FOV. The spectral coverage was 380 to 1700/ cm (6 to 26 microns) and the resolution was approx. 21/cm. The spectra exhibit strong UIR/PAH features at 6.2, 7.7, 8.6 and 11.3 microns, in addition to the ionic lines of (Ne II), at 12.8 microns, (S III) 18.7 microns, and (Ar II) 6.98 microns. There are deep silicate absorption features at 10 and 18 microns and a cold continuum increasing at the longest wavelengths. Additional weak features are present in the spectra. We discuss the variation in the extinction at 10 microns as a function of location in the GC. Compared to the MSX spectrum of the Orion nebula, smoothed to the same resolution and multiplied by the estimated GC extinction, the GC spectra have similar PAH features, but the Orion Nebula also has strong lines of (He III) 15.6 microns, (S IV) 10.5 microns, and (Ar III) 8.99 microns and its 25 microns continuum is stronger (colder). Thus, the GC exhibits the mid-IR spectrum of a low excitation H II region and a nearby molecular cloud with a surface photodissociation region (PDR). This is in excellent agreement with the canonical model of a starburst nucleus in which the hot stars and molecular clouds are randomly distributed. The outer surfaces of the clouds are photodissociated and ionized by the photons from the stars located outside the clouds. The PAH molecules are transiently heated by the stellar photons. Since the exciting stars are located well outside the clouds, the radiation field is dilute compared to a newly-formed blister H II region like Orion; this dilute radiation field causes the relatively low excitation of the ionic lines.

Simpson, J. P.↗

NASA NTRS1985

Collisional excitation of molecules in dense interstellar clouds

State transitions which permit the identification of the molecular species in dense interstellar clouds are reviewed, along with the techniques used to calculate the transition energies, the database on known molecular transitions and the accuracy of the values. The transition energies cannot be measured directly and therefore must be modeled analytically. Scattering theory is used to determine the intermolecular forces on the basis of quantum mechanics. The nuclear motions can also be modeled with classical mechanics. Sample rate constants are provided for molecular systems known to inhabit dense interstellar clouds. The values serve as a database for interpreting microwave and RF astrophysical data on the transitions undergone by interstellar molecules.

Green, S.↗

NASA NTRS1998

Thermal Water Vapor Emission from Shocked Regions in Orion

Using the Long Wavelength Spectrometer on board the Infrared Space Observatory, we have observed thermal water vapor emission from a roughly circular field of view approximately 75" in diameter centered on the Orion BN-KL region. The Fabry-Perot line strengths, line widths, and spectral line shifts observed in eight transitions between 71 and 125 micron show good agreement with models of thermal emission arising from a molecular cloud subjected to a magnetohydrodynamic C-type shock. Both the breadth and the relative strengths of the observed lines argue for emission from a shock rather than from warm quiescent gas in the Orion core. Although one of the eight transitions appears anomalously strong and may be subject to the effects of radiative pumping, the other seven indicate an H2O/H2 abundance ratio on the order of 5 x 10(exp -4) and a corresponding gas-phase oxygen-to-hydrogen abundance ratio on the order of 4 x 10(exp -4). Given current estimates of the interstellar, gas-phase, oxygen and carbon abundances in the solar vicinity, this value is consistent with theoretical shock models that predict the conversion into water of all the gas-phase oxygen that is not bound as CO. The overall cooling provided by rotational transitions of H2O in this region appears to be comparable to the cooling through rotational lines of CO but is an order of magnitude lower than cooling through H2 emission. However, the model that best fits our observations shows cooling by H2O and CO dominant in that portion of the postshock region where temperatures are below approximately 800 K and neither vibrational nor rotational radiative cooling by H2 is appreciable.

Harwitt, Martin↗

NASA NTRS1965

Designing a molecular pump as a seal-to-space.

Design of molecular pump as seal-to-space element noting performance through mathematical model

SPACE ENVIRONMENT↗

NASA NTRS1986

Photochemical reactions of various model protocell systems

Models for the emergence of cellular life on the primitive Earth, and for physical environments of that era have been studied that embody these assumptions: (1) pregenetic cellular forms were phase-bounded systems primarily photosynthetic in nature, and (2) the early Earth environment was anoxic (lacking appreciable amounts of free hydrogen). It was found that organic structures can also be formed under anoxic conditions (N2, CO3=, H2O) by protracted longwavelength UV radiation. Apparently these structures form initially as organic layers upon CaCO3 crystalloids. The question remains as to whether the UV photosynthetic ability of such phase bounded structures is a curiosity, or a general property of phase bounded systems which is of direct interest to the emergence of cellular life. The question of the requirement and sailient features of a phase boundary for UV photosynthetic abilities was addressed by searching for similar general physical properties which might be manifest in a variety of other simple protocell-like structures. Since it has been shown that laboratory protocell models can effect the UV photosynthesis of low molecular weight compounds, this reaction is being used as an assay to survey other types of structures for similar UV photosynthetic reactions. Various kinds of structures surveyed are: (1) proteinoids; (2) liposomes; (3) reconstituted cell membrane spheroids; (4) coacervates; and (5) model protocells formed under anoxic conditions.

Folsome, C. E.↗

NASA NTRS1985

Mean zonal winds and planetary waves induced by internal gravity wave packets

The generation of mean zonal winds and planetary waves induced by internal gravity wave packets are investigated by numerical experiments. The numerical model is a 3-dimensional primitive equation model on the equatorial beta-plane with boundaries at the equator and North Pole. Because of equatorial boundary conditions, equatorial symmetric modes only are included in the model. Internal gravity wave packets are produced by thermal heating at the bottom boundary. Because of restriction of grid size, convective instability is parameterized by time-independent vertical and horizontal eddy viscosity. Other dissipation mechanisms (e.g., Newtonian cooling, ion drag, molecular viscosity etc.) are also included in the model.

Takahashi, M.↗

NASA NTRS1997

Identification of the prooxidant site of human ceruloplasmin: a model for oxidative damage by copper bound to protein surfaces

Free transition metal ions oxidize lipids and lipoproteins in vitro; however, recent evidence suggests that free metal ion-independent mechanisms are more likely in vivo. We have shown previously that human ceruloplasmin (Cp), a serum protein containing seven Cu atoms, induces low density lipoprotein oxidation in vitro and that the activity depends on the presence of a single, chelatable Cu atom. We here use biochemical and molecular approaches to determine the site responsible for Cp prooxidant activity. Experiments with the His-specific reagent diethylpyrocarbonate (DEPC) showed that one or more His residues was specifically required. Quantitative [14C]DEPC binding studies indicated the importance of a single His residue because only one was exposed upon removal of the prooxidant Cu. Plasmin digestion of [14C]DEPC-treated Cp (and N-terminal sequence analysis of the fragments) showed that the critical His was in a 17-kDa region containing four His residues in the second major sequence homology domain of Cp. A full length human Cp cDNA was modified by site-directed mutagenesis to give His-to-Ala substitutions at each of the four positions and was transfected into COS-7 cells, and low density lipoprotein oxidation was measured. The prooxidant site was localized to a region containing His426 because CpH426A almost completely lacked prooxidant activity whereas the other mutants expressed normal activity. These observations support the hypothesis that Cu bound at specific sites on protein surfaces can cause oxidative damage to macromolecules in their environment. Cp may serve as a model protein for understanding mechanisms of oxidant damage by copper-containing (or -binding) proteins such as Cu, Zn superoxide dismutase, and amyloid precursor protein.

NASA Discipline Regulatory Physiology↗

NASA NTRS1976

Interior models of Jupiter

Understanding the interior of Jupiter depends upon our knowledge of the thermodynamics and transport properties of hydrogen-helium mixtures at high pressures and temperatures. The current status of this knowledge is reviewed, and attention is given to the metallic-molecular hydrogen transition and the limited solubility of helium in hydrogen. Models of Jupiter are constructed which are consistent with all the observations to date, but which make various assumptions about the thermodynamics and composition of the interior. These models typically consist of a rocky core surrounded by a nearly-solar fluid mixture. In contrast to the models of Podolak and Cameron, a large enhancement of water or helium is not found to be essential. It is concluded that further progress in constructing interior models requires a better understanding of the thermodynamics of dense molecular hydrogen.

Stevenson, D. J.↗

NASA NTRS1990

Modeling the chemistry of the dense interstellar clouds. I - Observational constraints for the chemistry

A search for correlations arising from molecular line data is made in order to place constraints on the chemical models of interstellar clouds. At 10 to the 21st H2/sq cm, N(CO) for dark clouds is a factor of six greater than the value for diffuse clouds. This implies that the strength of the UV radiation field where CO shields itself from dissociation is about one-half the strength of the average Galactic field. The dark cloud data indicate that the abundance of CO continues to increase with A(V) for directions with A(V) of 4 mag or less, although less steeply with N(H2) than for diffuse clouds. For H2CO, a quadratic relationship is obtained in plots versus H2 column density. The data suggest a possible turnover at the highest values for A(V). NH3 shows no correlation with H2, C(O-18), HC3N, or HC5N; a strong correlation is found between HC5N and HC3N, indicating a chemical link between the cyanopolyynes.

Federman, S. R.↗

NASA NTRS1994

Progress in modeling atmospheric propagation of sonic booms

The improved simulation of sonic boom propagation through the real atmosphere requires greater understanding of how the transient acoustic pulses popularly termed sonic booms are affected by humidity and turbulence. A realistic atmosphere is invariably somewhat turbulent, and may be characterized by an ambient fluid velocity v and sound speed c that vary from point to point. The absolute humidity will also vary from point to point, although possibly not as irregularly. What is ideally desired is a relatively simple scheme for predicting the probable spreads in key sonic boom signature parameters. Such parameters could be peak amplitudes, rise times, or gross quantities obtainable by signal processing that correlate well with annoyance or damage potential. The practical desire for the prediction scheme is that it require a relatively small amount of knowledge, possibly of a statistical nature, concerning the atmosphere along, the propagation path from the aircraft to the ground. The impact of such a scheme, if developed, implemented, and verified, would be that it would give the persons who make planning decisions a tool for assessing the magnitude of environmental problems that might result from any given overflight or sequence of overflights. The technical approach that has been followed by the author and some of his colleagues is to formulate a hierarchy of simple approximate models based on fundamental physical principles and then to test these models against existing data. For propagation of sonic booms and of other types of acoustic pulses in nonturbulent model atmospheres, there exists a basic overall theoretical model that has evolved as an outgrowth of geometrical acoustics. This theoretical model depicts the sound as propagating within ray tubes in a manner analogous to sound in a waveguide of slowly varying cross-section. Propagation along the ray tube is quasi-one-dimensional, and a wave equation for unidirectional wave propagation is used. A nonlinear term is added to this equation to account for nonlinear steepening, and the formulation has been carried through to allow for spatially varying sound speed, ambient density, and ambient wind velocities. The model intrinsically neglects diffraction, so it cannot take into account what has previously been mentioned in the literature as possibly important mechanisms for turbulence-related distortion. The model as originally developed could predict an idealized N-waveform which often agrees with data in terms of peak amplitude and overall positive phase duration. It is possible, moreover, to develop simple methods based on the physics of relaxation processes for incorporating molecular relaxation into the quasi-one-dimensional model of nonlinear propagation along ray tubes.

Pierce, Allan D.↗

NASA NTRSDate not supplied

REACTER: A Versatile Tool for Large-Scale Reactive Molecular Dynamics

Accurately describing reactive events over long length and time scales remains a grand challenge of computational materials science. REACTER is a general protocol for modeling chemical reactions using classical force fields, and is implemented in the popular molecular dynamics software LAMMPS. REACTER has a growing user base and has been used as a model-building tool for a variety of materials, including thermoplastics, thermosets, glassy materials and composites. The method has also been applied to accelerated modeling of reversible chemical reactions, such as the formation of electrochemical components for batteries. Recently, the REACTER protocol has received some major upgrades to enhance its ability to predict when reactions occur and to make it easier to use. Force field parameters can now be automatically assigned to newly created bonds, angles and other interactions. Advanced reaction constraints have also been added, including an Arrhenius constraint to enforce an effective activation energy, a root-mean-square-deviation option for complex geometrical constraints, and a constraint based on the total potential energy of the atoms involved in a reactive site. This potential energy constraint allows for the accurate reproduction of DFT-based tight-binding (DFTB3) predicted bond dissociation curves for mechanically induced bond breaking.

polymer simulations, molecular dynamics↗

NASA NTRS2008

Multiscale Modeling of Damage Processes in fcc Aluminum: From Atoms to Grains

Molecular dynamics (MD) methods are opening new opportunities for simulating the fundamental processes of material behavior at the atomistic level. However, current analysis is limited to small domains and increasing the size of the MD domain quickly presents intractable computational demands. A preferred approach to surmount this computational limitation has been to combine continuum mechanics-based modeling procedures, such as the finite element method (FEM), with MD analyses thereby reducing the region of atomic scale refinement. Such multiscale modeling strategies can be divided into two broad classifications: concurrent multiscale methods that directly incorporate an atomistic domain within a continuum domain and sequential multiscale methods that extract an averaged response from the atomistic simulation for later use as a constitutive model in a continuum analysis.

Glaessgen, E. H.↗

NASA NTRS2012

Complex Protostellar Chemistry

Two decades ago, our understanding chemistry in protostars was simple -- matter either fell into the central star or was trapped in planetary-scale objects. Some minor chemical changes might occur as the dust and gas fell inward, but such effects were overwhelmed by the much larger-scale processes that occurred even in bodies as small as asteroids. The chemistry that did occur in the nebula was relatively easy to model because the fall from the cold molecular cloud into the growing star was a one-way trip down a well-known temperature pressure gradient; the only free variable was time. However, just over 10 years ago it was suggested that some material could be processed in the inner nebula, flow outward, and become incorporated into comets. This outward flow was confirmed when the Stardust mission returned crystalline mineral fragments from Comet Wild 2 that must have been processed close to the Sun before they were incorporated into the comet. In this week's Science Express, Ciesla and Sandford demonstrate that even the outermost regions of the solar nebula can be a chemically active environment. Their finding could have consequences for the rest of the nebula. Our understanding of the chemistry in protostellar systems has made enormous progress over the last few decades, fueled by an increased awareness of the complex dynamics of these evolving energetic nebulae. We can no longer consider just the simple local environment to explain the composition of a planet, asteroid, or comet as was done in the past, but must now consider chemical processes that might take place within the nebula as a whole as well as the probability of transport and mixing the products of such reactions throughout the system. just as we now find it impossible to explain the complex chemistry of the terrestrial atmosphere without reference to detailed transport models that interconnect highly dissimilar chemical environments, so chemical models of protostars and of the solar nebula must eventually treat these environments as tightly coupled, interactive systems. The demonstration that the chemistry on the surfaces of outward-flowing, dynamically mixing icy grain surfaces both mimics the chemistry in cold cloud cores and strikes at the central assumption of the photochemical self-shielding model for oxygen isotopes in solar system solids only adds emphasis to this conclusion.

Nuth, Joseph A., III↗

NASA NTRS1976

Treatment of atomic and molecular line blanketing by opacity sampling

A sampling technique for treating the radiative opacity of large numbers of atomic and molecular lines in cool stellar atmospheres is subjected to several tests. In this opacity sampling (OS) technique, the global opacity is sampled at only a selected set of frequencies, and at each of these frequencies the total monochromatic opacity is obtained by summing the contribution of every relevant atomic and molecular line. In accord with previous results, we find that the structure of atmospheric models is accurately fixed by the use of 1000 frequency points, and 100 frequency points are adequate for many purposes. The effects of atomic and molecular lines are separately studied. A test model computed using the OS method agrees very well with a model having identical atmospheric parameters, but computed with the giant line (opacity distribution function) method.

Johnson, H. R.↗

NASA NTRS1998

Collision-induced Absorption in the Infrared: A Data Base for Modelling Planetary and Stellar Atmospheres

Accurate knowledge of certain collision-induced absorption continua of molecular pairs such as H2-H2, H2-He, H2-CH4, CO2-CO2, etc., is a prerequisite for most spectral analyses and modelling attempts of atmospheres of planets and cold stars. We collect and regularly update simple, state of the art computer programs for the calculation of the absorption coefficient of such molecular pairs over a broad range of temperatures and frequencies, for the various rotovibrational bands. The computational results are in agreement with the existing laboratory measurements of such absorption continua, recorded with a spectral resolution of a few wavenumbers, but reliable computational results may be expected even in the far wings, and at temperatures for which laboratory measurements do not exist. Detailed information is given concerning the systems thus studied, the temperature and frequency ranges considered, the rotovibrational bands thus modelled, and how one may obtain copies of the FORTRAN77 computer programs by e-mail.

Borysow, Aleksandra↗

NASA NTRS1998

Origin of the catalytic activity of bovine seminal ribonuclease against double-stranded RNA

Bovine seminal ribonuclease (RNase) binds, melts, and (in the case of RNA) catalyzes the hydrolysis of double-stranded nucleic acid 30-fold better under physiological conditions than its pancreatic homologue, the well-known RNase A. Reported here are site-directed mutagenesis experiments that identify the sequence determinants of this enhanced catalytic activity. These experiments have been guided in part by experimental reconstructions of ancestral RNases from extinct organisms that were intermediates in the evolution of the RNase superfamily. It is shown that the enhanced interactions between bovine seminal RNase and double-stranded nucleic acid do not arise from the increased number of basic residues carried by the seminal enzyme. Rather, a combination of a dimeric structure and the introduction of two glycine residues at positions 38 and 111 on the periphery of the active site confers the full catalytic activity of bovine seminal RNase against duplex RNA. A structural model is presented to explain these data, the use of evolutionary reconstructions to guide protein engineering experiments is discussed, and a new variant of RNase A, A(Q28L K31C S32C D38G E111G), which contains all of the elements identified in these experiments as being important for duplex activity, is prepared. This is the most powerful catalyst within this subfamily yet observed, some 46-fold more active against duplex RNA than RNase A.

Non-NASA Center↗

NASA NTRS2013

Modeling Contamination Migration on the Chandra X-ray Observatory II

During its first 14 years of operation, the cold (about ‐60degC) optical blocking filter of the Advanced CCD Imaging Spectrometer (ACIS), aboard the Chandra X‐ray Observatory, has accumulated a growing layer of molecular contamination that attenuates low‐energy x rays. Over the past few years, the accumulation rate, spatial distribution, and composition may have changed, perhaps partially related to changes in the operating temperature of the ACIS housing. This evolution of the accumulation of the molecular contamination has motivated further analysis of contamination migration on the Chandra X‐ray Observatory, particularly within and near the ACIS cavity. To this end, the current study employs a higher‐fidelity geometric model of the ACIS cavity, detailed thermal modeling based upon monitored temperature data, and an accordingly refined model of the molecular transport.

O'Dell, Stephen L.↗

NASA NTRS2013

Modeling Contamination Migration on the Chandra X-ray Observatory II

O'Dell, Steve↗