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NASA NTRS1979

Molecule formation and infrared emission in fast interstellar shocks. I Physical processes

The paper analyzes the structure of fast shocks incident upon interstellar gas of ambient density from 10 to the 7th per cu cm, while focusing on the problems of formation and destruction of molecules and infrared emission in the cooling, neutral post shock gas. It is noted that such fast shocks initially dissociate almost all preexisting molecules. Discussion covers the physical processes which determine the post shock structure between 10 to the 4 and 10 to the 2 K. It is shown that the chemistry of important molecular coolants H2, CO, OH, and H2O, as well as HD and CH, is reduced to a relatively small set of gas phase and grain surface reactions. Also, the chemistry follows the slow conversion of atomic hydrogen into H2, which primarily occurs on grain surfaces. The dependence of this H2 formation rate on grain and gas temperatures is examined and the survival of grains behind fast shocks is discussed. Post shock heating and cooling rates are calculated and an appropriate, analytic, universal cooling function is developed for molecules other than hydrogen which includes opacities from both the dust and the lines.

Hollenbach, D.↗

NASA NTRS2006

Laboratory Spectroscopy of Large Carbon Molecules and Ions in Support of Space Missions

One of the major objectives of Laboratory Astrophysics is the optimization of data return from space missions by measuring spectra of atomic and molecular species in laboratory environments that mimic interstellar conditions (WhitePaper (2002, 2006)). Among interstellar species, PAHs are an important and ubiquitous component of carbon-bearing materials that represents a particularly difficult challenge for gas-phase laboratory studies. We present the absorption spectra of jet-cooled neutral and ionized PAHs and discuss the implications for astrophysics. The harsh physical conditions of the interstellar medium have been simulated in the laboratory. We are now, for the first time, in the position to directly compare laboratory spectra of PAHs and carbon nanoparticles with astronomical observations. This new phase offers tremendous opportunities for the data analysis of current and upcoming space missions geared toward the detection of large aromatic systems (HST/COS, FUSE, JWST, Spitzer).

Salana, Farid↗

NASA NTRS2005

Gears Based on Carbon Nanotubes

Gears based on carbon nanotubes (see figure) have been proposed as components of an emerging generation of molecular- scale machines and sensors. In comparison with previously proposed nanogears based on diamondoid and fullerene molecules, the nanotube-based gears would have simpler structures and are more likely to be realizable by practical fabrication processes. The impetus for the practical development of carbon-nanotube- based gears arises, in part, from rapid recent progress in the fabrication of carbon nanotubes with prescribed diameters, lengths, chiralities, and numbers of concentric shells. The shafts of the proposed gears would be made from multiwalled carbon nanotubes. The gear teeth would be rigid molecules (typically, benzyne molecules), bonded to the nanotube shafts at atomically precise positions. For fabrication, it may be possible to position the molecular teeth by use of scanning tunneling microscopy (STM) or other related techniques. The capability to position individual organic molecules at room temperature by use of an STM tip has already been demonstrated. Routes to the chemical synthesis of carbon-nanotube-based gears are also under investigation. Chemical and physical aspects of the synthesis of molecular scale gears based on carbon nanotubes and related molecules, and dynamical properties of nanotube- based gears, have been investigated by computational simulations using established methods of quantum chemistry and molecular dynamics. Several particularly interesting and useful conclusions have been drawn from the dynamical simulations performed thus far: The forces acting on the gears would be more sensitive to local molecular motions than to gross mechanical motions of the overall gears. Although no breakage of teeth or of chemical bonds is expected at temperatures up to at least 3,000 K, the gears would not work well at temperatures above a critical range from about 600 to about 1,000 K. Gear temperature could probably be controlled by use of coolant gases. For a given application, the gears would work well at temperatures below the critical range, provided that the rotational energy was less than the energy required to tilt the teeth through an angle of 20 . The predominant mechanism of gear failure would be slippage caused by tilting of teeth. Gears would resume functioning if the slipping gears were decelerated sufficiently.

Jaffe, Richard↗

NASA NTRS1997

Studies for the Loss of Atomic and Molecular Species from Io

The general objective of this project has been to advance our theoretical understanding of Io's atmosphere and how various atomic and molecular species are lost from this atmosphere and are distributed in the circumplanetary environment of Jupiter. The scientific objectives of the larger collaborative program between AER, Inc., and the University of Michigan have been to undertake theoretical modeling studies to simulate the distributions of the exospheric gases in Io's corona and extended clouds, to investigate the importance of the various physical processes that shape their relative abundances, and with these tools to analyze observations of O, S and Na obtained by four observers: M.A. McGrath of the Space Telescope Science Institute and G.E. Ballester of the University of Michigan who each have obtained Hubble Space Telescope observations of O and S near Io, F. Scherb who continues an effort to obtain 6300 A OI observations as part of the University of Wisconsin Fabry-Perot program, and N.M. Schneider of the University of Colorado who obtained an extensive set of spectral and spatial observations of the Na emission near Io in the D-lines.

Combi, Michael R.↗

NASA NTRS2005

Warm Molecular Gas Traced with CO J = 7 --> 6 in the Galaxy's Central 2 Parsecs: Dynamical Heating of the Circumnuclear Disks

We present an 11" resolution map of the central 2 pc of the Galaxy in the CO J = 7 --> 6 rotational transition. The CO emission shows rotation about Sgr A* but also evidence for noncircular turbulent motion and a clumpy morphology. We combine our data set with available CO measurements to model the physical conditions in the disk. We find that the molecular gas in the region is both warm and dense, with T approx. 200-300 K and n(sub H2) approx. (5-7) x 10(exp 4) cm(exp -3). The mass of warm molecular gas we measure in the central 2 pc is at least 2000 M(solar), about 20 times the UV-excited atomic gas mass, ruling out a UV heating scenario for the molecular material. We compare the available spectral tracers with theoretical models and conclude that molecular gas is heated with magnetohydrodynamic shocks with v approx. 10-20 km s(exp -1) and B approx. 0.3- 0.5 mG. Using the conditions derived with the CO analysis, we include the other important coolants, neutral oxygen and molecular hydrogen, to estimate the total cooling budget of the molecular material. We derive a mass-to-luminosity ratio of approx. 2-3 M(solar)(L(solar)exp -1), which is consistent with the total power dissipated via turbulent decay in 0.1 pc cells with v(sub rms) approx. 15 kilometers per second. These size and velocity scales are comparable to the observed clumping scale and the velocity dispersion. At this rate, the material near Sgr A* is dissipating its orbital energy on an orbital timescale and cannot last for more than a few orbits. Our conclusions support a scenario in which the features near Sgr A* such as the circumnuclear disk and northern arm are generated by infalling clouds with low specific angular momentum.

galatic nuclei↗

NASA NTRS2009

Identifying the Molecular Origin of Global Warming

We have investigated the physical characteristics of greenhouse gases (GHGs) to assess which properties are most important in determining the efficiency of a GHG. Chlorofluorcarbons (CFCs), hydrofluorocarbons (HFCs), perfluorocarbons (PFCs), nitrogen fluorides, and various other known atmospheric trace molecules have been included in this study. Compounds containing the halogens F or Cl have in common very polar X-F or X-Cl bonds, particularly the X-F bonds. It is shown that as more F atoms bond to the same central atom, the bond dipoles become larger as a result of the central atom becoming more positive. This leads to a linear increase in the total or integrated XF bond dipole derivatives for the molecule, which leads to a non-linear (quadratic) increase in infrared (IR) intensity. Moreover, virtually all of the X-F bond stretches occur in the atmospheric IR window as opposed to X-H stretches, which do not occur in the atmospheric window. It is concluded that molecules possessing several F atoms will always have a large radiative forcing parameter in the calculation of their global warming potential. Some of the implications for global warming and climate change are discussed.

Bera, Partha P.↗

NASA NTRS1998

A 2 THz Heterodyne Array Receiver for SOFIA

We proposed to perform a comprehensive design study of a 16-element heterodyne array receiver for SOFIA. The array was designed to utilize hot-electron bolometers in an efficient, low-cost waveguide mount to achieve low noise performance between approx. 1500 and 2400 GHz. Due to the prevailing physical conditions in the interstellar medium, this frequency range is one of the richest in the FIR portion of the spectrum. An array designed for this wavelength range will make excellent use of the telescope and the available atmospheric transmission, and will provide a new perspective on stellar, chemical, and galaxy evolution in the present as well as past epochs. A few of the most important molecular and atomic species which the instrument will sample are CII, OI, CO, OH, NII, and CH. The system used the most sensitive detectors available in an efficient optical system. The local oscillator was a compact CO2 pumped far-infrared laser currently under development for SOFIA. The backend spectrometer was an array acousto-optic spectrometer (aAOS). The spectrometer utilizes proven hardware and technologies to provide broadband performance (greater than or equal to 1 GHz per AOS channel) and high spectral resolution (1 MHz) with the maximum sensitivity and minimum complexity and cost. The proposed instrument would be the fastest and most sensitive heterodyne receiver ever to operate in the 1.5 - 2.4 THz band. One of the key technologies developed for the proposed instrument is the laser micromachining of waveguide structures. These structures provide both the optical link between the instrument and the telescope (via an array of efficient feedhorns) and the impedance transformation between the detectors and free space. With the assistance of funds provided from this grant, we were able to fabricate and test the world's first laser micromachined feedhorns. Figure 1 is a photograph of the 2 THz double feedhorn structure designed and constructed under the auspices of this grant. The quality of the waveguide structure is far better than that obtainable using any other fabrication technique. Figure 2 is the beam pattern obtained from it. The beam parameters are an excellent match to what is expected from theory. The success of this experiment demonstrates the viability of using laser micromachined components in the development of high performance, large format array receivers. Figure 3 is an illustration of the focal plane array concept we developed lot- SOFIA base upon this work. Un- fortunately, our instrument proposal was not selected as a first generation SOFIA instrument. However, we have continued our development efforts and will propose to build a 2nd generation instrument based on the same design concepts. Our work under NAG 2-1057 was very rewarding and we appreciate the opportunity provided by NASA to pursue it. The research led directly to publishing 2 papers (listed below) and the award of an NSF grant to our group to construct a laser micromachining system on the University of Arizona campus.

Walker, Christopher K.↗

NASA NTRS1996

A 2 THz Heterodyne Array Receiver for SOFIA

We proposed to perform a comprehensive design study of a 16-element heterodyne array receiver for SOFIA. The array was designed to utilize hot-electron bolometers in an efficient, low-cost waveguide mount to achieve low noise performance between approx. 1500 and 2400 GHz. Due to the prevailing physical conditions in the interstellar medium, this frequency range is one of the richest in the FIR portion of the spectrum. An array designed for this wavelength range will make excellent use of the telescope and the available atmospheric transmission, and will provide a new perspective on stellar, chemical, and galaxy evolution in the present as well as past epochs. A few of the most important molecular and atomic species which the instrument will sample are CII, OI, CO, OH, NII, and CH. The system used the most sensitive detectors available in an efficient optical system. The local oscillator was a compact CO2 pumped far-infrared laser currently under development for SOFIA. The backend spectrometer was an array acousto-optic spectrometer (aAOS). The spectrometer utilizes proven hardware and technologies to provide broadband performance (greater than or equal to 1 GHz per AOS channel) and high spectral resolution (1 MHz) with the maximum sensitivity and minimum complexity and cost. The proposed instrument would be the fastest and most sensitive heterodyne receiver ever to operate in the 1.5 - 2.4 THz band. One of the key technologies developed for the proposed instrument is the laser micromachining of waveguide structures. These structures provide both the optical link between the instrument and the telescope (via an array of efficient feedhorns) and the impedance transformation between the detectors and free space. With the assistance of funds provided from this grant, we were able to fabricate and test the world's first laser micromachined feedhorns. The quality of the waveguide structure is far better than that obtainable using any other fabrication technique. The beam parameters are an excellent match to what is expected from theory. The success of this experiment demonstrates the viability of using laser micromachined components in the development of high performance, large format array receivers. Unfortunately, our instrument proposal was not selected as a first generation SOFIA instrument. However, we have continued our development efforts and will propose to build a 2nd generation instrument based on the same design concepts.

Walker, Christopher K.↗

NASA NTRS2004

Concept for Inclusion of Analytical and Computational Capability in Optical Plume Anomaly Detection (OPAD) for Measurement of Neutron Flux

Researchers are working on many fronts to make possible high-speed, automated classification and quantification of constituent materials in numerous environments. NASA's Marshall Space Flight Center has implemented a system for rocket engine flowfields/plumes. The Optical Plume Anomaly Detector (OPAD) system was designed to utilize emission and absorption spectroscopy for monitoring molecular and atomic particulates in gas plasma. An accompanying suite of tools and analytical package designed to utilize information collected by OPAD is known as the Engine Diagnostic Filtering System (EDiFiS). The current combination of these systems identifies atomic and molecular species and quantifies mass loss rates in H2/O2 rocket plumes. Capabilities for real-time processing are being advanced on several fronts, including an effort to hardware encode components of the EDiFiS for health monitoring and management. This paper addresses the OPAD with its tool suites, and discusses what is considered a natural progression: a concept for taking OPAD to the next logical level of high energy physics, incorporating fermion and boson particle analyses in measurement of neutron flux.

Patrick, Marshall Clint↗

NASA NTRS2020

Characterization of Cosmic Grain Analogs Formed at Low Temperature from Small Hydrocarbon Precursors in the NASA Ames COSmIC Facility

Here, we present the results of the first solid-phase ex situ analysis of cosmic grain analogs produced at low temperature (<200 K) in the NASA Ames COsmic SImulation Chamber (COSmIC) from small hydrocarbon precursors, methane (CH4) and acetylene (C2H2), seeded in an argon supersonic jet expansion and submitted to a plasma discharge. The plasma-induced chemical reactions, initiated between the precursor molecules and their atomic and molecular fragments, radicals and ions, produce larger molecules and eventually solid particles that are collected in situ under controlled conditions. Scanning electron microscopy (SEM) imaging was used to provide insight on the morphology and growth structure of the grains produced in COSmIC, and to investigate how the precursors used to produce the grains affect these parameters. This SEM study has shown that under identical experimental conditions with fixed physical and chemical parameters (precursor density, temperature, energy, and reaction time), heavier precursors in the initial mixture produce larger grains and in larger quantity, most likely as a result of a more complex chemistry: most of the grains produced in the Ar/CH4 (95:5) gas mixture ranged from 15 to 385 nm in diameter with an average density of 2.1 grains per sq.μm, while the grains produced in the Ar/C2H2 (95:5) gas mixture ranged from 40 to 650 nm with a density of 3.5 grains per sq.μm. Changes in the morphology were also observed, with grains produced from acetylene (C2H2) precursors tending to be more spherical than grains produced from methane (CH4) precursors. This change in morphology could be associated with different stages of growth formation at low temperature from a more "planar" growth at first, followed by coagulation into more spherical particles. This study demonstrates that the COSmIC experimental setup can be used to investigate carbon grain formation from small gas-phase molecular precursors at low temperature (<200 K), i.e., under a temperature regime that is representative of the dust condensation zone and outer region of circumstellar envelopes.

Ella Sciamma-O'Brien↗

NASA NTRS1997

Laboratory Studies of Thermal Energy Charge Transfer of Silicon and Iron Ions in Astrophysical Plasmas

The laser ablation/ion storage facility at the UNLV Physics Department is dedicated to the study of atomic processes in low temperature plasmas. Our current program is directed to the study of charge transfer of multiply charged ions and neutrals that are of importance to astrophysics at energies less than 1 eV (about 10(exp 4) K). Specifically, we measure the charge transfer rate coefficient of ions such as N(2+), Si(3+), Si(3+), with helium and Fe(2+) with molecular and atomic hydrogen. All these ions are found in a variety of astrophysical plasmas. Their electron transfer reactions with neutral atoms can affect the ionization equilibrium of the plasma.

Kwong, Victor H. S.↗

NASA NTRS1998

A 2 THz Heterodyne Array Receiver for SOFIA: Summary of Research

We proposed to perform a comprehensive design study of a 16-element heterodyne array receiver for SOFIA. The array was designed to utilize hot-electron bolometers in an efficient, low-cost waveguide mount to achieve low noise performance between approximately 1500 and 2400 GHz. Due to the prevailing physical conditions in the interstellar medium, this frequency range is one of the richest in the Far-Infra Red (FIR) portion of the spectrum. An array designed for this wavelength range will make excellent use of the telescope and the available atmospheric transmission, and will provide a new perspective on stellar, chemical, and galactic evolution in the present as well as past epochs. A few of the most important molecular and atomic species which the instrument will sample are CII, OI, CO, OH, NII, and CH. The system used the most sensitive detectors available in an efficient optical system. The local oscillator was a compact CO2 pumped far-infrared laser currently under development for SOFIA. The backend spectrometer was an array acousto-optic spectrometer (aAOS). The spectrometer utilizes proven hardware and technologies to provide broadband performance (> 1 GHz per AOS channel) and high spectral resolution (1 MHz) with the maximum sensitivity and minimum complexity and cost. The proposed instrument would be the fastest and most sensitive heterodyne receiver ever to operate in the 1.5 - 2.4 THz band. One of the key technologies developed for the proposed instrument is the laser micromachining of waveguide structures. These structures provide both the optical link between the instrument and the telescope (via an array of efficient feedhorns) and the impedance transformation between the detectors and free space. With the assistance of funds provided from this grant, we were able to fabricate and test the world's first laser micromachined feedhorns. The quality of the waveguide structure is far better than that obtainable using any other fabrication technique. The beam parameters are an excellent match to what is expected from theory. The success of this experiment demonstrates the viability of using laser micromachined components in the development of high performance, large format array receivers. We have continued our development efforts and will propose to build a 2nd generation instrument based on the same design concepts.

Walker, Christopher K.↗

NASA NTRS2019

AladynPi – Adaptive Neural Network Molecular Dynamics Simulation Code with Physically Informed Potential: Computational Materials Mini-Application

This report provides an overview and description of commands used in the Computational Materials mini-application, AladynPi. AladynPi is an extension of a previously released mini-application, Aladyn (https://github.com/nasa/aladyn; Yamakov, V.I., and Glaessgen, E.H., NASA/TM-2018-220104). Aladyn and AladynPi are basic molecular dynamics codes written in FORTRAN 2003, which are designed to demonstrate the use of adaptive neural networks (ANNs) in atomistic simulations. The role of ANNs is to efficiently reproduce the very complex energy landscape resulting from the atomic interactions in materials with the accuracy of the more expensive quantum mechanics-based calculations. The ANN is trained on a large set of atomic structures calculated using the density functional theory method. An input for the ANN is a set of structure coefficients, characterizing the local atomic environment of each atom, for which the atomic energy is obtained in the ANN inference process. In Aladyn, the ANN gives directly the energy of interatomic interactions. In AladynPi, the ANN gives optimized parameters for a predefined empirical function, known as bond-order-potential (BOP). The parameterized BOP function is then used to calculate the energy. AladynPi code is being released to serve as a training testbed for students and professors in academia to explore possible optimization algorithms for parallel computing on multicore central processing unit (CPU) computers or computers utilizing manycore architectures based on graphic processing units (GPUs). The effort is supported by the High Performance Computing incubator (HPCi) project at NASA Langley Research Center.

Yamakov, Vesselin I.↗

NASA NTRS1982

A survey of interstellar neutral potassium. I - Abundances and physical conditions in clouds toward 188 early-type stars

Observations of interstellar absorption in the resonance doublet 7664, 7698 A of neutral potassium toward 188 early-type stars at a spectral resolution of 8 km/s are reported. The 7664 A line is successfully separated from nearly coincident telluric O2 absorption for all but a few of the 165 stars for which K I absorption is detected, making possible an abundance analysis by the doublet ratio method. The relationships between the potassium abundances and other atomic abundances, the abundance of molecular hydrogen, and interstellar reddening are investigated.

Chaffee, F. H., Jr.↗

NASA NTRS2012

Observing Planets and Small Bodies in Sputtered High Energy Atom (SHEA) Fluxes

The evolution of the surfaces of bodies unprotected by either strong magnetic fields or thick atmospheres in the Solar System is caused by various processes, induced by photons, energetic ions and micrometeoroids. Among these processes, the continuous bombardment of the solar wind or energetic magnetospheric ions onto the bodies may significantly affect their surfaces, with implications for their evolution. Ion precipitation produces neutral atom releases into the exosphere through ion sputtering, with velocity distribution extending well above the particle escape limits. We refer to this component of the surface ejecta as sputtered high-energy atoms (SHEA). The use of ion sputtering emission for studying the interaction of exposed bodies (EB) with ion environments is described here. Remote sensing in SHEA in the vicinity of EB can provide mapping of the bodies exposed to ion sputtering action with temporal and mass resolution. This paper speculates on the possibility of performing remote sensing of exposed bodies using SHEA The evolution of the surfaces of bodies unprotected by either strong magnetic fields or thick atmospheres in the Solar System is caused by various processes, induced by photons, energetic ions and micrometeoroids. Among these processes, the continuous bombardment of the solar wind or energetic magnetospheric ions onto the bodies may significantly affect their surfaces, with implications for their evolution. Ion precipitation produces neutral atom releases into the exosphere through ion sputtering, with velocity distribution extending well above the particle escape limits. We refer to this component of the surface ejecta as sputtered high-energy atoms (SHEA). The use of ion sputtering emission for studying the interaction of exposed bodies (EB) with ion environments is described here. Remote sensing in SHEA in the vicinity of EB can provide mapping of the bodies exposed to ion sputtering action with temporal and mass resolution. This paper speculates on the possibility of performing remote sensing of exposed bodies using SHEA and suggests the need for quantitative results from laboratory simulations and molecular physic modeling in order to understand SHEA data from planetary missions. In the Appendix, referenced computer simulations using existing sputtering data are reviewed.

Milillo, A.↗

NASA NTRS2013

Graphene Chemical Sensor for Heliophysics Applications

Graphene is a single layer of carbon atoms that offer a unique set of advantages as a chemical sensor due to a number of its inherent properties. Graphene has been explored as a gas sensor for a variety of gases, and molecular sensitivity has been demonstrated by measuring the change in electrical properties due to the adsorption of target species. In this paper, we discuss the development of an array of chemical sensors based on graphene and its relevance to plasma physics due to its sensitivity to radical species such as oxonium, hydron and the corresponding neutrals. We briefly discuss the great impact such sensors will have on a number of heliophysics applications such as ground-based manifestations of space weather.

Sultana, Mahmooda↗

NASA NTRS1984

Mean excitation energies for stopping powers in various materials composed of elements hydrogen through argon

The local plasma model is used to study the effects of the chemical and physical state of a medium on its stopping power. The relationship between that model and a more exact quantum treatment of bound systems is elucidated by examining related quantities in both theories for the case of one and two-electron systems. Atomic mean excitation energies and straggling parameters in the local plasma model are compared with the accurate calculations of Inokuti et al. (1975, 1978, 1981). The use of the Gordon-Kim electron gas model of molecular bonding is used to determine the effects of covalent chemical bond shifts on the mean excitation energies for elements of the first two rows. Calculations of mean excitation energies of ionic bonded substances are presented, and the mean excitation energies of metals are discussed.

Wilson, J. W.↗

NASA NTRS1994

Interstellar gas and dust in the young cluster IC 348

We have completed a multiband absorption- and emission-line study of a star embedded in the young cluster IC 348, to determine the environmental effect of star formation on the interstellar medium (ISM) local to the region. The hottest and youngest star in IC 348 is BD +31 deg 643, a B5 V star which samples the inner bright nebular region. The nearby star omicron Per, which lies only 8 min to the north and is thought to lie beyond IC 348, samples the gas and dust which has not been processed by very recent star formation. We speculate that the ISM throughout the region was originally the same as that currently seen toward omicron Per, but now the constrasting environmental conditions due to the recent star formation have led to marked differences in the atomic, molecular, and dust characteristics of IC 348. These contrasts include what we have termed a 'composite' UV extinction curve for BD +31 deg 643, evidence for enhanced density and enhanced depletions within IC 348 and very different molecular abundances in the interstellar sightline to BD +31 deg 643. Toward BD +31 deg 643, we find a higher column density of CH, but lower CN and very much higher CH(+) than measured toward omicron Per. We conclude that the physical and chemical state of the gas and dust has been altered by local processes and conditions within IC 348. The characteristics of the ISM in IC 348, via our study of the star BD +31 deg 643, closely resembles those seen toward rho Oph, another sight line passing through a bright nebular region. However, the stars are not as hot in IC 348 as in Ophiuchus, so their effect on the local ISM is not as severe.

Snow, Theodore P.↗