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At least 1,603 records · Page 89
All sourcesNASA NTRSDOE OSTI
NASA NTRS1992

Development of a Raman lidar simulation tool

Raman Lidar is a useful and powerful tool for remote probing of the atmosphere. With Raman Lidars, one can accurately determine the identity and concentration of a particular molecular specie present in the atmosphere. We present the results from a program to develop a simulation capability of Raman Lidar systems for the remote detection of atmospheric gases and/or air polluting hydrocarbons. Our model, which integrates remote Raman spectroscopy with SPARTA's BACKSCAT atmospheric lidar simulation package, permits accurate determination of the performance of a Raman Lidar system. The accuracy with which our model operates is due to the accurate calculation, at any given excitation wavelength, of the differential scattering cross section for the molecular specie under investigation. We show excellent correlation of our calculated cross section data with experimental data from the published literature. In addition, the use of our BACKSCAT package, which provides a user friendly environment to define the operating conditions, provides an accurate calculation of the atmospheric extinction at both the excitation and Raman shifted wavelengths. Our code can be used to accurately predict the performance of a Raman Lidar system, the concentration and identification of a specie in the atmosphere, or the feasibility of making Raman measurements.

Grasso, R. J.↗
NASA NTRS1994

Low-Density Nozzle Flow by the Direct Simulation Monte Carlo and Continuum Methods

Two different approaches, the direct simulation Monte Carlo (DSMC) method based on molecular gasdynamics, and a finite-volume approximation of the Navier-Stokes equations, which are based on continuum gasdynamics, are employed in the analysis of a low-density gas flow in a small converging-diverging nozzle. The fluid experiences various kinds of flow regimes including continuum, slip, transition, and free-molecular. Results from the two numerical methods are compared with Rothe's experimental data, in which density and rotational temperature variations along the centerline and at various locations inside a low-density nozzle were measured by the electron-beam fluorescence technique. The continuum approach showed good agreement with the experimental data as far as density is concerned. The results from the DSMC method showed good agreement with the experimental data, both in the density and the rotational temperature. It is also shown that the simulation parameters, such as the gas/surface interaction model, the energy exchange model between rotational and translational modes, and the viscosity-temperature exponent, have substantial effects on the results of the DSMC method.

Chung, Chang-Hong↗
NASA NTRS1998

HALOE Science Investigation

This cooperative agreement has investigated a number of spectroscopic problems of interest to the Halogen Occultation Experiment (HALOE). The types of studies performed are in two parts, namely, those that involve the testing and characterization of correlation spectrometers and those that provide basic molecular spectroscopic information. In addition, some solar studies were performed with the calibration data returned by HALOE from orbit. In order to accomplish this a software package was written as part of this cooperative agreement. The HALOE spectroscopic instrument package was used in various tests of the HALOE flight instrument. These included the spectral response test, the early stages of the gas response test and various spectral response tests of the detectors and optical elements of the instruments. Considerable effort was also expended upon the proper laboratory setup for many of the prelaunch tests of the HALOE flight instrument, including the spectral response test and the gas response test. These tests provided the calibration and the assurance that the calibration was performed correctly.

Benner, D. Chris↗
NASA NTRS2004

Infrared Spectroscopy of Star Formation in Galactic and Extragalactic Regions

In this program we proposed to perform a series of spectroscopic studies, including data analysis and modeling, of star formation regions using an ensemble of archival space-based data from the Infrared Space Observatory's Long Wavelength Spectrometer and Short Wavelength Spectrometer, and to take advantage of other spectroscopic databases including the first results from SIRTF. Our empha- sis has been on star formation in external, bright IR galaxies, but other areas of research have in- cluded young, low or high mass pre-main sequence stars in star formation regions, and the galactic center. The OH lines in the far infrared were proposed as one key focus of this inquiry because the Principal Investigator (H. Smith) had a full set of OH IR lines from IS0 observations. It was planned that during the proposed 2-1/2 year timeframe of the proposal other data (including perhaps from SIRTF) would become available, and we intended to be responsive to these and other such spec- troscopic data sets. Three papers are included:The Infrared Lines of OH: Diagnostics of Molecular Cloud Conditions in Infrared Bright Galaxies; The Far-Infrared Spectrum of Arp 220; andThe Far-Infrared Emission Line and Continuum Spectrum of the Seyfert Galaxy NGC 1068.

Frogel, Jay↗
NASA NTRS2011

Signposts of Planet Formation in the Disk of GM Aur

Rice et al. noted that transitional disks hosting massive Jovian-mass planets should have suppressed accretion onto the star, while bringing about an absence of silicate emission. Their models also predict systems with less massive planets should permit small grain dust and some gas to filter into the cavity, leaving larger grains confined to the outer disk. Such systems are expected to have polarized light originating within the cavity, silicate emission, and small-grain reflection nebulosity detectable in FUV high-contrast imagery. A further consequence is that molecular gas should be less abundant in the inner disk due to photodissociation by the stellar FUV radiation field. GM Aur is a T-Tauri star/transitional disk system, where both silicate emission and a 24 AU cavity has been detected. We continue the analysis of GM Aur with FUV and optical HST imagery and report the presence of small-grain reflection nebulosity detected from 1400 - 2000 A in the cavity region, as well as a molecular outflow that has an inner radius corresponding to the cavity wall. These data, together with the presence of silicate emission, suggest that GM Aur hosts a planet with likely mass between 1 and 5 Mass of Jupiter

Hornbeck, Jeremy↗
NASA NTRS2013

Molecular Contamination Investigation Facility (MCIF) Capabilities

This facility was used to guide the development of ASTM E 1559 center dot Multiple Quartz Crystal Microbalances (QCMs), large sample and spectral effects capability center dot Several instrumented, high vacuum chamber systems are used to evaluate the molecular outgassing characteristics of materials, flight components and other sensitive surfaces. Test materials for spacecraft/instrument selection center.Test flight components for acceptable molecular outgas levels center dot Determine time/temperature vacuum bake-out requirements center. Data used to set limits for use of materials and specific components center. Provide Input Data to Contamination Transport Models -Applied to numerous flight projects over the past 20 years.

Soules, David M.↗
NASA NTRS2016

On the Origin of C4H and CH3OH in Protostellar Envelopes

The formation pathways of different types of organic molecules in protostellar envelopes and other regions of star formation are subjects of intense current interest. We present here observations of C4H and CH3OH, tracing two distinct groups of interstellar organic molecules, toward 16 protostars in the Ophiuchus and Corona Australis molecular clouds. Together with observations in the literature, we present C4H and CH3OH data from single-dish observations of 40 embedded protostars. We nd no correlation between the C4H and CH3OH column densities in this large sample. Based on this lack of correlation, a difference in line proles between C4H and CH3OH, and previous interferometric observations of similar sources, we propose that the emission from these two molecules is spatially separated, with the CH3OH tracing gas that has been transiently heated to high (approx. 70-100 K) temperatures and the C4H tracing the cooler large-scale envelope where CH4 molecules have been liberated from ices. These results provide insight in the differentiation between hot corino and warm carbon-chain chemistry in embedded protostars.

Ophiuchus star-forming region↗
NASA NTRS2018

Formation of the UV Spectrum of Molecular Hydrogen in the Sun

Ultraviolet (UV) lines of molecular hydrogen have been observed in solar spectra for almost four decades, but the behavior of the molecular spectrum and its implications for solar atmospheric structure are not fully understood. Data from the High-Resolution Telescope Spectrometer (HRTS) instrument revealed that H2 emission forms in particular regions, selectively excited by a bright UV transition region and chromospheric lines. We test the conditions under which H2 emission can originate by studying non-LTE models, sampling a broad range of temperature stratifications and radiation conditions. Stratification plays the dominant role in determining the population densities of H2, which forms in greatest abundance near the continuum photosphere. However, opacity due to the photoionization of Si and other neutrals determines the depth to which UV radiation can penetrate to excite the H2. Thus the majority of H2 emission forms in a narrow region, at about 650 km in standard one dimensional (1D) models of the quiet Sun, near the tau = 1 opacity surface for the exciting UV radiation, generally coming from above. When irradiated from above using observed intensities of bright UV emission lines, detailed non-LTE calculations show that the spectrum of H2 seen in the quiet-Sun Solar Ultraviolet Measurement of Emitted Radiation atlas spectrum and HRTS light-bridge spectrum can be satisfactorily reproduced in 1D stratified atmospheres, without including three-dimensional or time-dependent thermal structures. A detailed comparison to observations from 1205 to 1550 Angstroms is presented, and the success of this 1D approach to modeling solar UV H2 emission is illustrated by the identification of previously unidentified lines and upper levels in HRTS spectra.

Jaeggli, S. A.↗
NASA NTRS2014

Observational Results of a Multi-Telescope Campaign in Search of Interstellar Urea [(NH2)2CO]

In this paper, we present the results of an observational search for gas phase urea [(NH2)2CO] observed toward the Sgr B2(N-LMH) region. We show data covering urea transitions from ∼100 GHz to 250 GHz from five different observational facilities: the Berkeley-Illinois-Maryland-Association (BIMA) Array, the Combined Array for Research in Millimeter-wave Astronomy (CARMA), the NRAO 12 m telescope, the IRAM 30 m telescope, and the Swedish-ESO Submillimeter Telescope (SEST). The results show that the features ascribed to urea can be reproduced across the entire observed bandwidth and all facilities by best-fit column density, temperature, and source size parameters which vary by less than a factor of two between observations merely by adjusting for telescope-specific parameters. Interferometric observations show that the emission arising from these transitions is cospatial and compact, consistent with the derived source sizes and emission from a single species. Despite this evidence, the spectral complexity of both (NH2)2CO and of Sgr B2(N) makes the definitive identification of this molecule challenging. We present observational spectra, laboratory data, and models, and discuss our results in the context of a possible molecular detection of urea.

clouds - ISM↗
DOE OSTI2022

Model Choice Metrics to Optimize Profile-QSAR Performance

Predicting molecular activity against protein targets is difficult because of the paucity of experimental data. Approaches like multitask modeling and collaborative filtering seek to improve model accuracy by leveraging results from multiple targets, but are limited because different compounds are measured with different assays, leading to sparse data matrices. Profile-QSAR (pQSAR) 2.0 addresses this problem by fitting a series of partial least squares models for each target, using as features the predictions from single-task models on the remaining targets. Here, this method has been shown to produce better results than single task and multitask models. However, the factors determining the success of pQSAR 2.0 have as yet not been characterized. In this paper we examine the experimental conditions that lead to better pQSAR models. We limit the amount of data available to the method by retraining with decreasing amounts of data and explore the model’s ability to generalize to compounds that have never been assayed. Finally, we look at the properties of training data needed to demonstrate pQSAR improvement.

Biological and medical sciences, Computer science↗
DOE OSTI2025

dynamics of organic-mineral interactions at the metal oxide-solution interface as studied via binding energetics (Final report)

This project focused on addressing longstanding fundamental and experimental uncertainties on how dissolved organic substances (DOS) interact with metal oxide surface under environmentally relevant conditions. By leveraging a custom-built real-time, in-tandem flow adsorption microcalorimetry-UV-Vis/fluorescence spectroscopy platform, we characterized the binding energetics, kinetics and mechanistic pathways driving DOS-metal oxide interactions at temporal resolution on the order of 1-5 seconds. We studied a diverse suite of model organic compounds/substances – including monocarboxylates (e.g. acetate and benzoate), di-carboxylates (oxalate and succinate), amino acids, amino-based nanparticles and natural organic matter – interacting at the mineral-water interface of structurally- and/or chemically distinct metal oxides (including SiO2, boehmite, ferrihydrite, and γ-Al2O3). Our results indicated that DOS-metal oxide interactions are governed by multi-step reaction pathways, often switching between distinct, resolvable enthalpy- and entropy-driven non-electrostatic or electrostatic configurations. To quantify these interactions, we developed and implemented an analytical workflow that integrates peak deconvolution and Monte-Carlo based error propagation to determine site-specific thermodynamic and kinetic parameters for individual binding/debinding events. In addition to resolving apparent first-order rate constants of each event, we were able to quantify associated apparent equilibrium constants as well as free energy, enthalpy and entropy contribution to the activation and subsequent progression of the binding/debinding process across compounds, compound class and metal oxide surfaces. The kinetic-thermodynamic data produced in this study captured how the interplay between oxide surface reactivity and DOS molecular structure jointly drives binding-debinding dynamics. Notably, that at pH below PZC of the oxide surface, neutral species were heavily involved in monocarboxylate binding, while anionic species drove dicarboxylate binding. Also, that among amino acids 1) positional isomers show distinctive binding characteristics to each other while enantiomers show no significant differences in binding characteristics, 2) molecules that bind via outer-sphere complexation show a larger entropic shift between binding and debinding with no impact on oxide surface while 3) inner-sphere interactions increased anion exchange capacity of the oxide surface. The new insights and data from this work has great potential for improving predictive modeling of carbon dynamics and specifically organic-mineral interactions in environmental and industrial systems.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2000

The Combined Influence of Molecular Weight and Temperature on the Aging and Viscoelastic Response of a Glassy Thermoplastic Polyimide

The effect of molecular weight on the viscoelastic performance of an advanced polymer (LaRC-SI) was investigated through the use of creep compliance tests. Testing consisted of short-term isothermal creep and recovery with the creep segments performed under constant load. The tests were conducted at three temperatures below the glass transition temperature of five materials of different molecular weight. Through the use of time-aging-time superposition procedures, the material constants, material master curves and aging-related parameters were evaluated at each temperature for a given molecular weight. The time-temperature superposition technique helped to describe the effect of temperature on the timescale of the viscoelastic response of each molecular weight. It was shown that the low molecular weight materials have higher creep compliance and creep rate, and are more sensitive to temperature than the high molecular weight materials. Furthermore, a critical molecular weight transition was observed to occur at a weight-average molecular weight of M (bar) (sub w) 25000 g/mol below which, the temperature sensitivity of the time-temperature superposition shift factor increases rapidly. The short-term creep compliance data were used in association with Struik's effective time theory to predict the long-term creep compliance behavior for the different molecular weights. At long timescales, physical aging serves to significantly decrease the creep compliance and creep rate of all the materials tested.

Nicholson, Lee M.↗
NASA NTRS1993

The fundamental bands of HCl-35 and HCl-37 - Line positions from high-resolution laboratory data

Accurate measurements of the positions of lines of the (1-0) vibration-rotation bands of HCl-35 and HCl-37 are reported. The new measurements have been derived from a laboratory spectrum recorded with a Fourier transform spectrometer operated at an unapodized spectral resolution of 0.0060/cm. Molecular constants are reported from a simultaneous least-squares analysis of these measurements and selected infrared and far-infrared data taken from the literature. The motivation for the present investigation is the need for improved HCl line positions for use in IR atmospheric remote sensing investigations.

Rinslad, Curtis P.↗
NASA NTRS2007

Aeroheating Analysis for the Mars Reconnaissance Orbiter with Comparison to Flight Data

The aeroheating environment of the Mars Reconnaissance Orbiter (MRO) has been analyzed using the direct simulation Monte Carlo and free-molecular techniques. The results of these analyses were used to develop an aeroheating database to be used for the preflight planning and the in-flight operations support for the aerobraking phase of the MRO mission. The aeroheating predictions calculated for the MRO include the heat transfer coefficient (CH) over a range of angles-of-attack, sideslip angles, and number densities. The effects of flow chemistry, surface temperature, and surface grid resolution were also investigated to determine the aeroheating database uncertainties. Flight heat flux data has been calculated from surface temperature sensor data returned to Earth from the MRO in orbit around Mars during the aerobraking phase of its mission. The heat flux data have been compared to the aeroheating database and agree favorably.

Liechty, Derek S.↗
NASA NTRS1975

Confirmation of interstellar N2H/+/

The proposed identification of the triplet of interstellar lines recently discovered at 93.174 GHz with the molecular ion N2H(+) is confirmed by resolving the predicted hyperfine structure of the inner nitrogen nucleus in the narrow-line molecular source OMC-2 in the Orion Nebula. The hyperfine constants of N2H(+) are derived from the observational data, and the rest center frequency of the J = 1-0 rotational transition is determined. It is noted that the full width at half-maximum of the weakest line (F sub 1 = 0-1) is only 230 kHz (0.74 km/sec in radial velocity), making it the narrowest molecular emission line (excluding maser point sources) thus far observed in the direction of a H II region or IR source.

Thaddeus, P.↗
NASA NTRS2021

Seawater Debye Model Function at L-Band and Its Impact on Salinity Retrieval From Aquarius Satellite Data

A model function of seawater, which specifies the dielectric constant of seawater as a function of salinity, temperature, and frequency, is important for the retrieval of sea surface salinity using satellite data. In 2017, a model function has been developed based on measurement data at 1.4134 GHz using a third-order polynomial expression in salinity ( S ) and temperature ( T ). Although the model showed improvements in salinity retrieval, it had an inconsistent behavior between partitioned salinities. To improve the stability of the model, new dielectric measurements of seawater have been made recently over a broad range of salinities and temperatures to expand the data set used for developing the model function. The structure of the model function has been changed from a polynomial expansion in S and T to a physics-based model consisting of a Debye molecular resonance term plus a conductivity term. Each unknown parameter is expressed in S and T based on the expanded measurement data set. Physical arguments have been used to limit the number of unknown coefficients in these expressions to improve the stability of the model function. The new model function has been employed in the retrieval algorithm of the Aquarius satellite mission to obtain a global salinity map. The retrieved salinity using a different model function is compared with in situ data collected by Argo floats to evaluate the impact and the performance of model functions. The results indicate that the new model function has significant improvements in salinity retrieval compared with other existing models.

Seawater↗
NASA NTRS2005

Reliable Spectroscopic Constants for CCH-, NH2- and Their Isotopomers from an Accurate Potential Energy Function

Accurate quartic force fields have been determined for the CCH- and NH2- molecular anions using the singles and doubles coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations, CCSD(T). Very large one-particle basis sets have been used including diffuse functions and up through g-type functions. Correlation of the nitrogen and carbon core electrons has been included, as well as other "small" effects, such as the diagonal Born-Oppenheimer correction, and basis set extrapolation, and corrections for higher-order correlation effects and scalar relativistic effects. Fundamental vibrational frequencies have been computed using standard second-order perturbation theory as well as variational methods. Comparison with the available experimental data is presented and discussed. The implications of our research for the astronomical observation of molecular anions will be discussed.

Lee, Timothy J.↗