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NASA NTRS1977

Notched and unnotched fatigue behavior of angle-ply graphite/epoxy composites

The axial fatigue behavior of both notched and unnotched graphite/epoxy composites has been studied as part of a continuing research investigation. In unnotched studies, conducted on an AS/3501 laminate, S-N curves were determined for various stress ratios R using simply supported test specimens. Specimens were fatigue tested up to 5 x 10 to the 6th cycles. Apparent fatigue limits in tension-tension and compression-compression cycling occurred at about 60 percent of the respective static strengths. The overall results were expressed in the form of a constant life diagram (that is, a Goodman diagram) showing the relationship between mean stress and stress amplitude. The diagram shows a linear relationship and illustrates a skew-symmetry in fatigue life caused by the relatively low compressive strength of the unrestrained test specimens used. In effect, a maximum in stress amplitude occurs at a positive value of the mean stress.

Ramani, S. V.↗

NASA NTRS1977

Water vapor in the lower stratosphere measured from aircraft flight

Water vapor in the lower stratosphere was measured in situ by two aluminum oxide hygrometers mounted on the nose of an RB57 aircraft. Data were taken nearly continuously from January to May 1974 from an altitude of approximately 11-19 km as the aircraft flew between 70 deg N and 50 deg S over the land areas in the Western Hemisphere. Pseudomeridional cross sections of water vapor and temperature were derived from the flight data and show mixing ratios predominantly between 2 and 4 microg/g with an extreme range of 1-8 microg/g. Measurement precision was estimated by comparing the simultaneously measured values from the two flight hygrometer systems. Accuracy was estimated to be about + or - 40% at 19 km. A height-averaged latitudinal cross section of water vapor indicates symmetry of wet and dry zones. This cross section is compared with other aircraft measurements and relates to meridional circulation models.

Hilsenrath, E.↗

NASA NTRS1976

Water vapor in the lower stratosphere measured from aircraft flight

Water vapor in the lower stratosphere was measured in situ by two aluminum oxide hygrometers mounted on the nose of an RB57 aircraft. Data were taken nearly continuously from January to May 1974 from an altitude of approximately 11 km to 19 km as the aircraft flew between 70 deg N and 50 deg S over the land areas in the Western Hemisphere. Pseudomeridional cross sections of water vapor and temperature are derived from the flight data and show mixing ratios predominantly between 2 and 4 micron gm/gm with an extreme range of 1 to 8 micron gm/gm. Measurement precision is estimated by comparing the simultaneously measured values from the two flight hygrometer systems. Accuracy is estimated to be about + or - 40 percent at 19 km. A height-averaged latitudinal cross section of water vapor shows symmetry of wet and dry zones.

Hilsenrath, E.↗

NASA NTRS2001

Observations of Circumstellar Material Around Evolved Stars With the ISI

The U.C. Berkeley Infrared Spatial Interferometer (ISI) is a stellar interferometer operating in the 9-12 micron region and has been in operation from 1988 until the present. It utilizes heterodyne detection using CO2 laser local oscillators and currently includes two 1.65 m movable telescopes mounted in semi-trailers and baselines up to about 65 m in length. A third telescope is being integrated with the other two and within the next year will operate as an imaging interferometer providing data with three simultaneous baselines and a closure phase, and baselines up to about 75 m. During the past twelve years the ISI has been used extensively for studies of circumstellar material around evolved stars. Multi-epoch observations of a sample of prototypical sources have elucidated the location and time scales for dust formation around these stars. These time scales can be as short as approx.10 years for Mira stars and as long as approx. 100 years for supergiants. For stars like Mira itself there is evidence for departure from spherical symmetry and episodes of dust formation and destruction. For some stars motion of dust has been observed -- IK Tau is one example, and NML Cyg is another. The molecules Silane and Ammonia were observed for the extreme carbon star IRC +10216 and the supergiant VY CMa pinpointing their location relative to the inner radius of the dust shell. Somewhat surprisingly, these molecules were found to form many stellar radii away from the inner radius of the dust shell, implying that they form by interactions with the surfaces of dust grains. Last year observations with the longest baselines lead to new precision diameters of $o$ Ceti and $\alpha$ Orionis, and are continuing on a somewhat larger set of Mira variable and supergiant stars.

Danchi, W. C.↗

NASA NTRS1984

An experimental investigation of surface pressure measurements on an advanced winged entry vehicle at Mach 10

Surface pressure measurements have been made at Mach 10 in air on an instrumented 0.006-scale model of an advanced (control configured) winged entry vehicle. The tests were conducted in the Langley Continuous Flow Hypersonic Tunnel. Data were obtained at 83 surface pressure stations, which include locations on the lower and upper surface centerlines, spanwise positions along the lower and upper surfaces of the wing, the lower surface of the body flap, and radial locations on the fuselage. Data were obtained for angles of attack ranging from zero to 40 deg, sideslip angles of -2 deg to +5 deg, Reynolds numbers of 0.5, 1.0, and 2.0 million per foot, and body-flap deflections of zero, 10, and 20 deg. Test conditions and orifice locations were chosen to correspond directly with those for the heat transfer measurements previously reported on the same configuration. Comparison of windward symmetry plane data with predictions based upon an approximate engineering method was found to yield reasonable agreement for angles of attack from 20 to 40 deg. The leeward surface pressure data were observed to be roughly an order of magnitude lower than the corresponding windward data. At low angles of attack, regions of high pressure were noted on the windward wing surface. The result is attributed to vortical action or shock impingement. High pressures were also measured on the deflected body flap, a critical region for this type of vehicle. Reynolds number effects were found to be insignificant.

Wurster, K. E.↗

NASA NTRS1994

The delayed-detonation model of Type Ia supernovae. 2: The detonation phase

The investigation, by use of two-dimensional numerical hydrodynamics simulations, of the 'delayed detonation' mechanism of Khokhlov for the explosion of Type Ia supernovae is continued. Previously we found that the deflagration is insufficient to unbind the star. Expansion shuts off the flame; much of this small production of iron group nuclei occurs at lower densities, which reduces the electron-capture problem. Because the degenerate star has an adiabatic exponent only slightly above 4/3, the energy released by deflagration drives a pulsation of large amplitude. During the first expansion phase, adiabatic cooling shuts off the burning, and a Rayleigh-Taylor instability then gives mixing of high-entropy ashes with low-entropy fuel. During the first contraction phase, compressional heating reignites the material. The burning was allowed to develop into a detonation in these nonspherical models. The detonation grows toward spherical symmetry at late times. At these densities (rho approx. 10(exp 7) to 10(exp 8) g cm(exp -3)), either Ni-56 or nuclei of the Si-Ca group are the dominant products of the burning. The bulk yields are sensitive to the density of the star when the transition to detonation occurs. The relevance of the abundances, velocities, mixing, and total energy release to the theory and interpretation of Type Ia supernovae is discussed.

Arnett, David↗

NASA NTRS1978

Large space structures fabrication experiment

The fabrication machine used for the rolltrusion and on-orbit forming of graphite thermoplastic (CTP) strip material into structural sections is described. The basic process was analytically developed parallel with, and integrated into the conceptual design of, a flight experiment machine for producing a continuous triangular cross section truss. The machine and its associated ancillary equipment are mounted on a Space Lab pallet. Power, thermal control, and instrumentation connections are made during ground installation. Observation, monitoring, caution and warning, and control panels and displays are installed at the payload specialist station in the orbiter. The machine is primed before flight by initiation of beam forming, to include attachment of the first set of cross members and anchoring of the diagonal cords. Control of the experiment will be from the orbiter mission specialist station. Normal operation is by automatic processing control software. Machine operating data are displayed and recorded on the ground. Data is processed and formatted to show progress of the major experiment parameters including stable operation, physical symmetry, joint integrity, and structural properties.

Source record↗

NASA NTRS1980

Design Studies for a Far Infrared Absolute Spectrometer for the Cosmic Background Explorer

Unrelenting symmetry of design is required to assure the thermal balance of a cryogenically cooled, rapid scan interferometer spectrometer to be mounted in vacuum with the Cosmic Background Explorer liquid helium dewar. The instrument receives inputs from Winston cone optical flux collectors, one open to space and a second coupled to a black body reference source. A differential instrument, the spectrometer produces outputs corresponding to the Fourier transform of the spectral radiance difference between the two inputs. The two outputs are sensed by four detectors, two optimized for shorter wavelength response, and two optimized for longer wavelengths. The optical design, detector and signal channel, system sensitivity, mechanics, thermal control and cryogenics, electronics and power systems, command and control, calibration, system test requirements, and the instrument interface are discussed. Recommendations for continued work are indicated for the superconducting reflective horns, the motor bearing and drive, and design detail.

Johnson, N. J. E.↗

NASA NTRS2004

The Nucleation and Growth of Protein Crystals

Obtaining crystals of suitable size and high quality continues to be a major bottleneck in macromolecular crystallography. Currently, structural genomics efforts are achieving on average about a 10% success rate in going from purified protein to a deposited crystal structure. Growth of crystals in microgravity was proposed as a means of overcoming size and quality problems, which subsequently led to a major NASA effort in microgravity crystal growth, with the agency also funding research into understanding the process. Studies of the macromolecule crystal nucleation and growth process were carried out in a number of labs in an effort to understand what affected the resultant crystal quality on Earth, and how microgravity improved the process. Based upon experimental evidence, as well as simple starting assumptions, we have proposed that crystal nucleation occurs by a series of discrete self assembly steps, which 'set' the underlying crystal symmetry. This talk will review the model developed, and its origins, in our laboratory for how crystals nucleate and grow, and will then present, along with preliminary data, how we propose to use this model to improve the success rate for obtaining crystals from a given protein.

Pusey, Marc↗

NASA NTRS2017

Monocrystalline Silicon and the Meta-Shell Approach to Building X-Ray Astronomical Optics

Angular resolution and photon-collecting area are the two most important factors that determine the power of an X-ray astronomical telescope. The grazing incidence nature of X-ray optics means that even a modest photon-collecting area requires an extraordinarily large mirror area. This requirement for a large mirror area is compounded by the fact that X-ray telescopes must be launched into, and operated in, outer space, which means that the mirror must be both lightweight and thin. Meanwhile the production and integration cost of a large mirror area determines the economical feasibility of a telescope. In this paper we report on a technology development program whose objective is to meet this three-fold requirement of making astronomical X-ray optics: (1) angular resolution, (2) photon-collecting area, and (3) production cost. This technology is based on precision polishing of monocrystalline silicon for making a large number of mirror segments and on the meta-shell approach to integrate these mirror segments into a mirror assembly. The meta-shell approach takes advantage of the axial or rotational symmetry of an X-ray telescope to align and bond a large number of small, lightweight mirrors into a large mirror assembly. The most important features of this technology include: (1) potential to achieve the highest possible angular resolution dictated by optical design and diffraction; and (2) capable of implementing every conceivable optical design, such as Wolter-I, Wolter-Schwarzschild, as well as other variations to one or another aspect of a telescope. The simplicity and modular nature of the process makes it highly amenable to mass production, thereby making it possible to produce very large X-ray telescopes in a reasonable amount of time and at a reasonable cost. As of June 2017, the basic validity of this approach has been demonstrated by finite element analysis of its structural, thermal, and gravity release characteristics, and by the fabrication, alignment, bonding, and X-ray testing of mirror modules. Continued work in the coming years will raise the technical readiness of this technology for use by SMEX, MIDEX, Probe, as well as major flagship missions.

Zhang, William W.↗

NASA NTRS2013

Self Induced Buoyant Blow Off in Upward Flame Spread on Thin Solid Fuels

Upward flame spread experiments were conducted on a thin fabric cloth consisting of 75% cotton and 25% fiberglass. The sample is sandwiched symmetrically with stainless steel plates with the exposed width varying between 2 to 8.8 cm from test to test and >1.5m tall. The bottom edge was ignited resulting in a symmetric two sided flame. For the narrower samples (. 5cm), two sided flame growth would proceed until reaching some limiting value (15-30 cm depending on sample width). Fluctuation or instability of the flame base on one side would initially become visible and then the flame base would retreat downstream and cause extinguishment on one side. Detailed examination of the still images shows that the fuel continues to vaporize from the extinguished side due to the thermally thin nature of the fuel. But, due to the remaining inert fiberglass mesh, which acts as a flashback arrestor, the extinguished side was not able to be reignited by the remaining flame. The remaining flame would then shrink in length due to the reduced heat transfer to the solid to a shorter length. The one-sided flame will spread stably with a constant speed and a constant flame length to the end of the sample. A constant length flame implies that the pyrolysis front and the burnt out fronts move at the same speed. For the wider samples (. 7cm), no one-sided extinction is observed. Two-sided flames spread all the way to the top of the sample. For these wider widths, the flames are still growing and have not reached their limiting length if it exists. Care was taken to minimize the amount of non-symmetries in the experimental configuration. Repeated tests show that blow-off can occur on either side of the sample. The flame growth is observed to be very symmetric during the growth phase and grew to significant length (>10cm) before extinction of the flame on one side. Our proposed explanation of this unusual phenomenon (i.e. stronger two ]sided flame cannot exist but weaker one-sided flame can) is as follows: The observed one-sided extinction is a blow- off induced by buoyant entrainment. It is known that the flammable diffusion flame regime is bounded by quenching and blow ]off limits when varying incoming air velocity. The narrowest samples tested (between 2 and 5 cm) begin within the flammable range, but as the flame grows, the buoyancy driven air velocity increases at the neighborhood of the flame base. The initially stable flame crosses the extinguishment boundary resulting in a flame blow-off. When one-side of the flame extinguishes, the remaining side shrinks due to the reduced heat transfer to the solid. This reduces the induced velocity and the flame becomes stable. It is proposed that this may have implications to upward flame growth beyond this experiment.

Johnston, Michael C.↗

NASA NTRS2005

Video-Camera-Based Position-Measuring System

A prototype optoelectronic system measures the three-dimensional relative coordinates of objects of interest or of targets affixed to objects of interest in a workspace. The system includes a charge-coupled-device video camera mounted in a known position and orientation in the workspace, a frame grabber, and a personal computer running image-data-processing software. Relative to conventional optical surveying equipment, this system can be built and operated at much lower cost; however, it is less accurate. It is also much easier to operate than are conventional instrumentation systems. In addition, there is no need to establish a coordinate system through cooperative action by a team of surveyors. The system operates in real time at around 30 frames per second (limited mostly by the frame rate of the camera). It continuously tracks targets as long as they remain in the field of the camera. In this respect, it emulates more expensive, elaborate laser tracking equipment that costs of the order of 100 times as much. Unlike laser tracking equipment, this system does not pose a hazard of laser exposure. Images acquired by the camera are digitized and processed to extract all valid targets in the field of view. The three-dimensional coordinates (x, y, and z) of each target are computed from the pixel coordinates of the targets in the images to accuracy of the order of millimeters over distances of the orders of meters. The system was originally intended specifically for real-time position measurement of payload transfers from payload canisters into the payload bay of the Space Shuttle Orbiters (see Figure 1). The system may be easily adapted to other applications that involve similar coordinate-measuring requirements. Examples of such applications include manufacturing, construction, preliminary approximate land surveying, and aerial surveying. For some applications with rectangular symmetry, it is feasible and desirable to attach a target composed of black and white squares to an object of interest (see Figure 2). For other situations, where circular symmetry is more desirable, circular targets also can be created. Such a target can readily be generated and modified by use of commercially available software and printed by use of a standard office printer. All three relative coordinates (x, y, and z) of each target can be determined by processing the video image of the target. Because of the unique design of corresponding image-processing filters and targets, the vision-based position- measurement system is extremely robust and tolerant of widely varying fields of view, lighting conditions, and varying background imagery.

Lane, John↗

NASA NTRS1999

Surface Tension Driven Convection Experiment-2 (STDCE-2)

Thermocapillary flows are known to become oscillatory (time-periodic), but how and when they become oscillatory in containers of unit-order aspect ratio are not yet fully understood. The present work is a part of our continuous effort to obtain a better understanding of the phenomenon. Thermocapillary flow experiments in normal gravity are limited to a narrow parametric range in order to minimize gravity and buoyancy effects, which is an important reason for our lack of full understanding of the oscillation phenomenon. One important unanswered question is what role, if any, free surface deformation plays in the oscillation mechanism. For that reason we performed thermocapillary flow experiments, called the Surface Tension Driven Convection Experiment-2 (STDCE-2), aboard the USML-2 Spacelab in 1995. The main objectives of the experiments were to investigate oscillatory thermocapillary flows in microgravity and to clarify the importance of free surface deformation in such flows. Steady and oscillatory thermocapillary flows were generated in cylindrical containers by employing two heating modes. A CO2 laser with adjustable power and beam diameter was used in the Constant Flux (CF) configuration to heat the free surface. The other configuration investigated in STDCE-2 was the Constant Temperature (CT) configuration in which a submerged cylindrical cartridge heater placed at the symmetry (axial) axis of the test container heated the fluid. Both heating modes cause non-uniform temperature distributions on the free surface, which generates thermocapillary flow. The flow field was investigated by flow visualization, and the temperature field was measured by thermistors and an infrared imager. The free surface shape and motion were measured by a Ronchi system. The hardware performed well and we were able to conduct more tests than originally planned. From the successful experiments a large amount of data was acquired. The analysis of the data is now nearly complete. Some important results are presented and discussed herein.

Masud, J.↗

NASA NTRS2014

A Multiscale Progressive Failure Modeling Methodology for Composites that Includes Fiber Strength Stochastics

A multiscale modeling methodology was developed for continuous fiber composites that incorporates a statistical distribution of fiber strengths into coupled multiscale micromechanics/finite element (FE) analyses. A modified two-parameter Weibull cumulative distribution function, which accounts for the effect of fiber length on the probability of failure, was used to characterize the statistical distribution of fiber strengths. A parametric study using the NASA Micromechanics Analysis Code with the Generalized Method of Cells (MAC/GMC) was performed to assess the effect of variable fiber strengths on local composite failure within a repeating unit cell (RUC) and subsequent global failure. The NASA code FEAMAC and the ABAQUS finite element solver were used to analyze the progressive failure of a unidirectional SCS-6/TIMETAL 21S metal matrix composite tensile dogbone specimen at 650 degC. Multiscale progressive failure analyses were performed to quantify the effect of spatially varying fiber strengths on the RUC-averaged and global stress-strain responses and failure. The ultimate composite strengths and distribution of failure locations (predominately within the gage section) reasonably matched the experimentally observed failure behavior. The predicted composite failure behavior suggests that use of macroscale models that exploit global geometric symmetries are inappropriate for cases where the actual distribution of local fiber strengths displays no such symmetries. This issue has not received much attention in the literature. Moreover, the model discretization at a specific length scale can have a profound effect on the computational costs associated with multiscale simulations.models that yield accurate yet tractable results.

Generalized Method of Cells↗

NASA NTRS2016

Spiral Lamber's Problem with Generalized Logarithmic Spirals

Lambert’s problem subject to a continuous acceleration is solved using the family of generalized logarithmic spirals. Thanks to the existence of two first integrals related to the energy and angular momentum surprising analogies with the Keplerian case are found. A minimum-energy spiral transfer exists. Increasing the value of the constant of the generalized energy yields pairs of conjugate spiral trajectories. The properties of such spirals are strongly connected with the properties of conjugate Keplerian orbits. When the generalized constant of the energy reaches a critical value the two solutions degenerate into a pair of parabolic spirals, one of which connects the two vectors through infinity. From that point the spiral transfers become hyperbolic. Generalized logarithmic spirals admit closed-form solutions to all the required magnitudes including the time of flight, providing a deep insight into the dynamics of the problem. In addition, the maximum acceleration along the transfer is found analytically so the solutions that violate the design constraints on the maximum thrust acceleration can be rejected without any further computations. When the time of flight is fixed there is still a degree of freedom in the solution, related to a control parameter. Resonant transfers appear naturally thanks to the symmetry properties of the generalized logarithmic spirals. The problem of designing a low-thrust transfer between two bodies can be reduced to solving the corresponding spiral Lambert’s problem. In order to show the versatility of the method it is applied to the design of an asteroid tour and to explore launch opportunities to Mars.\

Roa, Javier↗

NASA NTRS2010

The OMPS Limb Profiler Instrument: Two-Dimensional Retrieval Algorithm

The upcoming Ozone Mapper and Profiler Suite (OMPS), which will be launched on the NPOESS Preparatory Project (NPP) platform in early 2011, will continue monitoring the global distribution of the Earth's middle atmosphere ozone and aerosol. OMPS is composed of three instruments, namely the Total Column Mapper (heritage: TOMS, OMI), the Nadir Profiler (heritage: SBUV) and the Limb Profiler (heritage: SOLSE/LORE, OSIRIS, SCIAMACHY, SAGE III). The ultimate goal of the mission is to better understand and quantify the rate of stratospheric ozone recovery. The focus of the paper will be on the Limb Profiler (LP) instrument. The LP instrument will measure the Earth's limb radiance (which is due to the scattering of solar photons by air molecules, aerosol and Earth surface) in the ultra-violet (UV), visible and near infrared, from 285 to 1000 nm. The LP simultaneously images the whole vertical extent of the Earth's limb through three vertical slits, each covering a vertical tangent height range of 100 km and each horizontally spaced by 250 km in the cross-track direction. Measurements are made every 19 seconds along the orbit track, which corresponds to a distance of about 150km. Several data analysis tools are presently being constructed and tested to retrieve ozone and aerosol vertical distribution from limb radiance measurements. The primary NASA algorithm is based on earlier algorithms developed for the SOLSE/LORE and SAGE III limb scatter missions. All the existing retrieval algorithms rely on a spherical symmetry assumption for the atmosphere structure. While this assumption is reasonable in most of the stratosphere, it is no longer valid in regions of prime scientific interest, such as polar vortex and UTLS regions. The paper will describe a two-dimensional retrieval algorithm whereby the ozone distribution is simultaneously retrieved vertically and horizontally for a whole orbit. The retrieval code relies on (1) a forward 2D Radiative Transfer code (to model limb radiances within a non-uniform atmosphere and evaluate 2D analytical partial derivatives) and (2) an optimal estimator inversion routine. The algorithm uses the typically sparse nature of the kernel matrices as well as fast matrix inversion techniques to allow for fast inversion of limb data with efficient memory management (as was done for MIPAS data processing). While the method has so far only been developed in the context of Single Scatter, the paper will show how the CPU intensive Multiple Scatter modeling can be implemented using parallel CPU processing. Initial results will be presented in terms of retrieved ozone profiles and code performance.

Rault, Didier F.↗

NASA NTRS2008

Configuration Effects on Acoustic Performance of a Duct Liner

Continued success in aircraft engine noise reduction necessitates ever more complete understanding of the effect that flow path geometry has on sound propagation in the engine. The Curved Duct Test Rig (CDTR) has been developed at NASA Langley Research Center to investigate sound propagation through a duct of comparable size (approximately the gap of GE90) and physical characteristics to the aft bypass duct of typical aircraft engines. The liner test section is designed to mimic the outer/inner walls of an engine exhaust bypass duct that has been unrolled circumferentially. Experiments to investigate the effect of curvature along the flow path on the acoustic performance of a test liner are performed in the CDTR and reported in this paper. Flow paths investigated include both straight and curved with offsets from the inlet to the discharge plane of and 1 duct width, respectively. The test liners are installed on the side walls of the liner test section. The liner samples are perforate over honeycomb core, which design is typical of liners installed in aircraft nacelles. In addition to fully treated side walls, combinations of treated and acoustically rigid walls are investigated. While curvature in the hard wall duct is found not to reduce the incident sound significantly, it does cause mode scattering. It is found that asymmetry of liner treatment causes scattering of the incident mode into less attenuated modes, which degrades the overall liner attenuation. It is also found that symmetry of liner treatment enhances liner performance by eliminating scattering into less attenuated modes. Comparisons of measured liner attenuation with numerical results predicted by an analytic model based on the parabolic approximation (CDUCT-LaRC) have also been made and are reported in this paper. The effect of curvature in the rigid wall configuration estimated by CDUCT-LaRC is similar to the observed results, and the mode scattering seen in the measurements also occurs in the analytic model results. The analytic model and experiment show similar differences of overall attenuation between one wall treated and both walls treated.

Gerhold, Carl H.↗

NASA NTRS2005

Variations in the Peak Position of the 6.2 micron Interstellar Emission Feature: A Tracer of N in the Interstellar Polycyclic Aromatic Hydrocarbon Population

This paper presents the results of an investigation of the molecular characteristics that underlie the observed peak position and profile of the nominal 6.2 micron interstellar emission band generally attributed to the CC stretching vibrations of polycyclic aromatic hydrocarbons (PAHs). It begins with a summary of recent experimental and theoretical studies ofthe spectroscopic properties of large (>30 carbon atoms) PAH cations as they relate to this aspect of the astrophysical problem. It then continues with an examination of the spectroscopic properties of a number of PAH variants within the context of the interstellar 6.2 micron emission, beginning with a class of compounds known as polycyclic aromatic nitrogen heterocycles (PANHs; PAHs with one or more nitrogen atoms substituted into their carbon skeleton). In this regard, we summarize the results of recent relevant experimental studies involving a limited set of small PANHs and their cations and then report the results of a comprehensive computational study that extends that work to larger PANH cations including many nitrogen-substituted variants of coronene(+) (C24H12(+)), ovalene(+) (C32H14(+)), circumcoronene(+) (C54H18(+)), and circum-circumcoronene(+) (C96H24(+)). Finally, we report the results of more focused computational studies of selected representatives from a number of other classes of PAH variants that share one or more of the key attributes of the PANH species studied. These alternative classes of PAH variants include (1) oxygen- and silicon-substituted PAH cations; (2) PAH-metal ion complexes (metallocenes) involving the cosmically abundant elements magnesium and iron; and (3) large, asymmetric PAH cations. Overall, the studies reported here demonstrate that increasing PAH size alone is insuEcient to account for the position of the shortest wavelength interstellar 6.2 micron emission bands, as had been suggested by earlier studies. On the other hand, this work reveals that substitution of one or more nitrogen atoms within the interior of the carbon skeleton of a PAH cation induces a significant blueshift in the position of the dominant CC stretching feature of these compounds that is suf6cient to account for the position of the interstellar bands. Subsequent studies of the effects of substitution by other heteroatoms (O and Si), metal ion complexation (Fe(+), Mg(+), and Mg(2+)), and molecular symmetry variation-all of which fail to reproduce the blueshift observed in the PANH cations-indicate that N appears to be unique in its ability to accommodate the position of the interstellar 6.2 micron bands while simultaneously satisfying the other constraints of the astrophysical problem. This result implies that the peak position of the interstellar feature near 6.2 micron traces the degree of nitrogen substitution in the population, that most of the PAHs responsible for the interstellar IR emission features incorporate nitrogen within their aromatic networks, and that a lower limit of 1%-2% of the cosmic nitrogen is sequestered within the interstellar PAH population. Finally, in view of the ubiquity and abundance of interstellar PAHs and the permanent dipoles and distinctive electronic structures of these nitrogen-substituted variants, this work impacts a wide range of observational phenomena outside of the infrared region of the spectrum including the forest of unidentified molecular rotational features and the anomalous Galactic foreground emission in the microwave, and the diffuse interstellar bands (DIBs) and other structure in the interstellar extinction curve in the ulhviolet/visible. These astrophysical ramifications are discussed, and the dipole moments and rotational constants are tabulated to facilitate further investigations of the astrophysical role of nitrogen-substituted aromatic compounds.

Hudgins, Douglas M.↗