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NASA NTRS2014

Organic Molecules in the Sheepbed Mudstone, Gale Crater, Mars

The Sample Analysis at Mars (SAM) instrument on the Curiosity rover is designed to determine the inventory of organic and inorganic volatiles thermally released from solid samples using a combination of evolved gas analysis (EGA), gas chromatography mass spectrometry (GCMS), and tunable laser spectroscopy. Here we report on various chlorinated hydrocarbons (chloromethanes, chlorobenzene and dichloroalkanes) detected at elevated levels above instrument background at the Cumberland (CB) drill site, and discuss their possible sources.

Freissinet, C.↗

NASA NTRS2014

Origin of Chlorobenzene Detected by the Curiosity Rover in Yellowknife Bay: Evidence for Martian Organics in the Sheepbed Mudstone

Glavin, D.↗

NASA NTRS2014

Origin of Chlorobenzene Detected by the Curiosity Rover in Yellowknife Bay: Evidence for Martian Organics in the Sheepbed Mudstone?

The Sample Analysis at Mars (SAM) instrument on the Curiosity rover is designed to determine the inventory of organic and inorganic volatiles thermally evolved from solid samples using a combination of evolved gas analysis (EGA), gas chromatography mass spectrometry (GCMS), and tunable laser spectroscopy. The first solid samples analyzed by SAM, a scoop of windblown dust and sand at Rocknest (RN), revealed chlorinated hydrocarbons derived primarily from reactions between a martian oxychlorine phase (e.g. perchlorate) and terrestrial carbon from N-methyl-N-(tert-butyldimethylsilyl)-trifluoroacetamide (MTBSTFA) vapor present in the SAM instrument background. Chlorobenzene (CBZ) was also identified by SAM GCMS at RN at trace levels (approx.0.007 nmol) and was attributed to the reaction of chlorine with the Tenax polymers used in the hydrocarbon traps. After the RN analyses, Curiosity traveled to Yellowknife Bay and drilled two separate holes designated John Klein (JK) and Cumberland (CB). Analyses of JK and CB by both SAM and the CheMin x-ray diffraction instrument revealed a mudstone consisting of approx.20 wt% smectite clays, which on Earth are known to aid the concentration and preservation of organic matter. In addition, higher abundances and a more diverse suite of chlorinated hydrocarbons in CB compared to RN suggests that martian or meteoritic organic sources may be preserved in the mudstone. Here we discuss the SAM EGA and GCMS measurements of volatiles released from the Sheepbed mudstone. We focus primarily on the elevated CBZ detections at CB and laboratory analog experiments conducted to help determine if CBZ is derived from primarily terrestrial, martian, or a combination of sources.

origin of↗

NASA NTRS2015

Martian Chlorobenzene Identified by Curiosity in Yellowknife Bay: Evidence for the Preservation of Organics in a Mudstone on Mars

The Sample Analysis at Mars (SAM) instrument on the Curiosity rover is designed to determine the inventory of organic and inorganic volatiles thermally evolved from solid samples using a combination of evolved gas analysis (EGA), gas chromatography mass spectrometry (GCMS), and tunable laser spectroscopy. The first sample analyzed by SAM at the Rocknest (RN) aeolian deposit revealed chlorohydrocarbons derived primarily from reactions between a martian oxychlorine phase (e.g. perchlorate) and terrestrial carbon from N-methyl-N-(tert-butyldimethylsilyl) trifluoroacetamide (MTBSTFA) vapor present in the SAM instrument background. No conclusive evidence for martian chlorohydrocarbons in the RN sand was found. After RN, Curiosity traveled to Yellowknife Bay and drilled two holes separated by 2.75 m designated John Klein (JK) and Cumberland (CB). Analyses of JK and CB by both SAM and the CheMin x-ray diffraction instrument revealed a mudstone (called Sheepbed) consisting of approx.20 wt% smectite clays, which on Earth are known to aid the concentration and preservation of organic matter. Last year at LPSC we reported elevated abundances of chlorobenzene (CBZ) and a more diverse suite of chlorinated hydrocarbons including dichloroalkanes in CB compared to RN, suggesting that martian or meteoritic organic compounds may be preserved in the mudstone. Here we present SAM data from additional analyses of the CB sample and of Confidence Hills (CH), another drill sample collected at the base of Mt. Sharp. This new SAM data along with supporting laboratory analog experiments indicate that most of the chlorobenzene detected in CB is derived from martian organic matter preserved in the mudstone.

Glavin, D.↗

NASA NTRS2015

Martian Chlorobenzene Identified by Curiosity in Yellowknife Bay: Evidence for the Preservation of Organics in a Mudstone on Mars

The Sample Analysis at Mars (SAM) instrument on the Curiosity rover is designed to determine the inventory of organic and inorganic volatiles thermally evolved from solid samples using a combination of evolved gas analysis (EGA), gas chromatography mass spectrometry (GCMS), and tunable laser spectroscopy. The first sample analyzed by SAM at the Rocknest (RN) aeolian deposit revealed chlorohydrocarbons derived primarily from reactions between a martian oxychlorine phase (e.g. perchlorate) and terrestrial carbon from N-methyl-N-(tert-butyldimethylsilyl) trifluoroacetamide (MTBSTFA) vapor present in the SAM instrument background. No conclusive evidence for martian chlorohydrocarbons in the RN sand was found. After RN, Curiosity traveled to Yellowknife Bay and drilled two holes separated by 2.75 m designated John Klein (JK) and Cumberland (CB). Analyses of JK and CB by both SAM and the CheMin x-ray diffraction instrument revealed a mudstone (called Sheepbed) consisting of approx.20 wt% smectite clays, which on Earth are known to aid the concentration and preservation of organic matter. Last year at LPSC we reported elevated abundances of chlorobenzene (CBZ) and a more diverse suite of chlorinated hydrocarbons including dichloroalkanes in CB compared to RN, suggesting that martian or meteoritic organic compounds may be preserved in the mudstone. Here we present SAM data from additional analyses of the CB sample and of Confidence Hills (CH), another drill sample collected at the base of Mt. Sharp. This new SAM data along with supporting laboratory analog experiments indicate that most of the chlorobenzene detected in CB is derived from martian organic matter preserved in the mudstone.

Curiosity in Yellowknife↗

NASA NTRS2019

Millimeter/Submillimeter Spectroscopic Detection of Desorbed Ices: A New Technique in Laboratory Astrochemistry

A new laboratory technique has been developed that utilizes gas-phase, direct-absorption millimeter and submillimeter spectroscopy to detect and identify desorbed species from interstellar and cometary ice analogs. Rotational spectroscopy is a powerful structure-specific technique for detecting isomers and other species possessing the same mass that are indistinguishable with mass spectrometry. Furthermore, the resultant laboratory spectra are directly comparable to observational data from far-infrared and millimeter telescopes. Here we present the proof-of-concept measurements of the detection of thermally desorbed H2O, D2O, and CH3OH originating in a solid film created at low temperature (~12 K). The surface binding energy of H2O is reported and compared to results from traditional techniques, including mass spectrometry and quartz-crystal microbalance measurements of mass loss. Lastly, we demonstrate that this technique is capable of deriving thermodynamic values including the sublimation enthalpy and entropy of H2O.

Katarina M. Yocum↗

NASA NTRS2000

Lamination and polar vortex development in fall from ATMOS long-lived trace gases observed during November 1994

Long-lived trace-gas profiles observed by the Atmospheric Trace Molecule Spectroscopy (ATMOS) instrument around the developing polar vortex (the protovortex) during early November 1994 show distinctive inversions (lamiane). High-resolution profiles calculated using a reverse trajectory (RT) model to produce the majority of these laminae, demonstrating that most of these features arise from advection by the large-scale winds.

polar↗

DOE OSTI2024

Final Technical Report: Swept-ECQCL multi-chemical sensor for real-time methane flare combustion monitoring

Explore the source record for details and available documents.

03 NATURAL GAS↗

DOE OSTI2025

Molecular axis distribution moments in ultrafast transient absorption spectroscopy: A path toward ultrafast quantum state tomography

In ultrafast time-resolved experiments with gas phase molecules, the alignment of the molecular axis relative to the polarization of the interacting laser pulses plays a crucial role in determining the dynamics following this light–matter interaction. The molecular axis distribution is influenced by the interacting pulses and is intrinsically linked to the electronic coherences of the excited molecules. However, in typical theoretical calculations of such interactions, the signal is either calculated for a single molecule in the molecular frame or averaged over all possible molecular orientations to compare with the experiment. Such averaging removes information about anisotropy in the molecular-axis distribution, even though anisotropic contributions can play a significant role in the measured experimental signal. Here, we calculate the laboratory frame transient electronic first-order polarization [P (1) ] spectra in terms of separated molecular frame and laboratory frame quantities. The laboratory frame polarizations are compared with orientation-averaged quantum master equation calculations, demonstrating that orientation-averaging captures only the isotropic contributions. We show that our formalism also allows us to evaluate the anisotropic contributions to the spectrum. Lastly, we discuss the application of this approach to achieve ultrafast quantum state tomography using transient absorption spectroscopy and field observables in nonlinear spectroscopy.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS1985

Spectroscopic database

Several aspects of quantitative atmospheric spectroscopy are considered, using a classification of the molecules according to the gas amounts in the stratosphere and upper troposphere, and reviews of quantitative atmospheric high-resolution spectroscopic measurements and field measurements systems are given. Laboratory spectroscopy and spectral analysis and prediction are presented with a summary of current laboratory spectroscopy capabilities. Spectroscopic data requirements for accurate derivation of atmospheric composition are discussed, where examples are given for space-based remote sensing experiments of the atmosphere: the ATMOS (Atmospheric Trace Molecule) and UARS (Upper Atmosphere Research Satellite) experiment. A review of the basic parameters involved in the data compilations; a summary of information on line parameter compilations already in existence; and a summary of current laboratory spectroscopy studies are used to assess the data base.

Husson, N.↗

NASA NTRS2011

Conformational Structure of Tyrosine, Tyrosyl-Glycine, and Tyrosyl-Glycyl-Glycine by Double Resonance Spectroscopy

We investigated the variation in conformation for the amino acid tyrosine (Y), alone and in the small peptides tyrosine-glycine (YC) and tyrosine-glycine-glycine (YGG), in the gas phase by using UV-UV and IR-UV double resonance spectroscopy and density functional theory calculations. For tyrosine we found seven different conformations, for YG we found four different conformations, and for YGG we found three different conformations. As the peptides get larger, we observe fewer stable conformers, despite the increasing complexity and number of degrees of freedom. We find structural trends similar to those in phenylalanine-glycine glycine (FGG) and tryptophan-glycine-glycine (WGG)j however) the effect of dispersive forces in FGG for stabilizing a folded structure is replaced by that of hydrogen bonding in YGG.

Abo-Riziq, Ali↗

DOE OSTI2025

Gas Hydrate Film Growth in Microfluidic Channels for Carbon Dioxide Capture and Sequestration Applications

Gas or clathrate hydrates are a solid, crystalline compound composed of water and guest molecules that typically form at high pressure and low temperature conditions. Carbon dioxide (CO2) hydrates may be involved in several carbon dioxide capture and sequestration (CCS) applications, including CO2 pipeline transportation and CO2 offshore sequestration. Within these applications, the formation mechanism and kinetics must be well understood to manage the CCS processes, either by preventing or promoting hydrate formation. In this work, a high-pressure glass microfluidic reactor is used in tandem with visual microscopy and in-situ Raman spectroscopy to study both the morphological and kinetic behavior of gas hydrate crystals. Subcooling, pressure, and CO2 flow rate are investigated for their impact on the thickening behavior of pure CO2 hydrates, with flow rate being the only parameter to have a significant effect. Visual and Raman spectroscopy evidence show that both a dense hydrate layer and a porous hydrate layer form, and the latter may provide a path for mass transfer to continue hydrate crystallization. A first principles mass transfer model is developed to describe CO2 hydrate crystal thickening at the interface between gas and water. The impacts of gas impurities and channel wettability are also studied. This method is further applied to investigate the conversion of methane hydrate to CO2 hydrate for combined energy recovery and methane hydrate formation. The authors acknowledge the US Department of Energy Basic Energy Science award # DE-SC0022162.

Wadsworth, Lindsey [Colorado School of Mines, Gold↗

NASA NTRS1998

HST Spatially Resolved Spectra of the Accretion Disc and Gas Stream of the Nova-Like Variable UX Ursae Majoris

Time-resolved eclipse spectroscopy of the nova-like variable UX UMa obtained with the Hubble Space Telescope/Faint Object Spectrograph (HST/FOS) on 1994 August and November is analysed with eclipse mapping techniques to produce spatially resolved spectra of its accretion disk and gas stream as a function of distance from the disk centre. The inner accretion disk is characterized by a blue continuum filled with absorption bands and lines, which cross over to emission with increasing disk radius, similar to that reported at optical wavelengths. The comparison of spatially resolved spectra at different azimuths reveals a significant asymmetry in the disk emission at ultraviolet (UV) wavelengths, with the disk side closest to the secondary star showing pronounced absorption by an 'iron curtain' and a Balmer jump in absorption. These results suggest the existence of an absorbing ring of cold gas whose density and/or vertical scale increase with disk radius. The spectrum of the infalling gas stream is noticeably different from the disc spectrum at the same radius suggesting that gas overflows through the impact point at the disk rim and continues along the stream trajectory, producing distinct emission down to 0.1 R(sub LI). The spectrum of the uneclipsed light shows prominent emission lines of Lyalpha, N v lambda1241, SiIV Lambda 1400, C IV Lambda 1550, HeII Lambda 1640, and MgII Lambda 2800, and a UV continuum rising towards longer wavelengths. The Balmer jump appears clearly in emission indicating that the uneclipsed light has an important contribution from optically thin gas. The lines and optically thin continuum emission are most probably emitted in a vertically extended disk chromosphere + wind. The radial temperature profiles of the continuum maps are well described by a steady-state disc model in the inner and intermediate disk regions (R greater than or equal to 0.3R(sub LI) ). There is evidence of an increase in the mass accretion rate from August to November (from V = 10 (exp -8.3 +/-0.1) to 10(exp -8.1 +/- 0.1 solar mass yr(exp -1)), in accordance with the observed increase in brightness. Since the UX UMA disc seems to be in a high mass accretion, high-viscosity regime in both epochs, this result suggests that the mass transfer rate of UX UMA varies substantially (approximately equal to 50 per cent) on time-scales of a few months. It is suggested that the reason for the discrepancies between the prediction of the standard disk model and observations is not an inadequate treatment of radiative transfer in the disc atmosphere, but rather the presence of addition important sources of light in the system besides the accretion disk (e.g., optically thin contiuum emission from the disk wind and possible absorption by circumstellar cool gas).

Baptista, Raymundo↗

DOE OSTI2024

Twins in rotational spectroscopy: Does a rotational spectrum uniquely identify a molecule?

Rotational spectroscopy is the most accurate method for determining structures of molecules in the gas phase. It is often assumed that a rotational spectrum is a unique “fingerprint” of a molecule. The availability of large molecular databases and the development of artificial intelligence methods for spectroscopy make the testing of this assumption timely. In this paper, we pose the determination of molecular structures from rotational spectra as an inverse problem. Within this framework, we adopt a funnel-based approach to search for molecular twins, which are two or more molecules, which have similar rotational spectra but distinctly different molecular structures. Here we demonstrate that there are twins within standard levels of computational accuracy by generating rotational constants for many molecules from several large molecular databases, indicating that the inverse problem is ill-posed. However, some twins can be distinguished by increasing the accuracy of the theoretical methods or by performing additional experiments.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS2002

Applications of Kalman filtering to real-time trace gas concentration measurements

A Kalman filtering technique is applied to the simultaneous detection of NH3 and CO2 with a diode-laser-based sensor operating at 1.53 micrometers. This technique is developed for improving the sensitivity and precision of trace gas concentration levels based on direct overtone laser absorption spectroscopy in the presence of various sensor noise sources. Filter performance is demonstrated to be adaptive to real-time noise and data statistics. Additionally, filter operation is successfully performed with dynamic ranges differing by three orders of magnitude. Details of Kalman filter theory applied to the acquired spectroscopic data are discussed. The effectiveness of this technique is evaluated by performing NH3 and CO2 concentration measurements and utilizing it to monitor varying ammonia and carbon dioxide levels in a bioreactor for water reprocessing, located at the NASA-Johnson Space Center. Results indicate a sensitivity enhancement of six times, in terms of improved minimum detectable absorption by the gas sensor.

Non-NASA Center↗

NASA NTRS1977

Molecular clouds

An attempt is made to understand star formation in the context of the dense interstellar molecular gas from which stars are made. Attention is given to how molecular observations (e.g., UV spectroscopy and radio 21-cm and recombination line observations) provide data on the physical state of the dense interstellar gas; observations of H II regions, stellar associations, and dark nebulae are discussed. CO clouds are studied with reference to radial velocity, temperature, density, ionization, magnetic field.

Thaddeus, P.↗

NASA NTRS1978

Optical spectroscopy of BL Lacertae objects and their relatives

Absorption lines from intervening gas along the line of sight to BL Lac objects are examined. The absorption line systems observed in several such objects are discussed, and detailed attention is given to the objects PKS 0735+178 and AO 0235+164. Random observations relevant to the nature of BL Lac objects are reviewed, including observations of steep-spectrum 3C QSOs and the peculiar object PKS 0528-250. The nature of the absorbing material is considered.

Smith, H. E.↗

DOE OSTI2024

STUDIES ON PIPELINE POLYETHYLENES IN HYDROGEN GAS ENVIRONMENTS USING IN-SITU AND EX-SITU CHARACTERIZATION METHODS

Polymeric materials are commonplace in the natural gas infrastructure as distribution pipes, coatings, seals, and gaskets. Under the auspices of the U.S. Department of Energy HyBlend program, one of the means to reduce greenhouse gas emissions is with replacing natural gas, either partially or completely, with hydrogen. This approach makes it imperative that we conduct near-term and long-term materials compatibility research in these relevant environments. Insights into the effects of hydrogen and hydrogen gas blends on polymer integrity can be gained through both ex-situ and in-situ analytical methods. Our work represented here highlights a study of the behavior of pipeline polyethylene (PE) materials, including HDPE (Dow 2490 and GDB50) and MDPE (Ineos and legacy Dupont Aldyl A), when exposed to hydrogen by means of in-situ X-ray scattering and ex-situ Raman spectroscopy techniques. Samples were tested in ex-situ hydrogen and argon gas environments and in-situ hydrogen environments to identify differences due to permeation and solubility of these gases. These methods complemented each other because Raman spectroscopy could capture permanent effects after materials were removed from gaseous environments, and in-situ X-ray scattering analysis collected real-time data to elucidate the impact of the gas environment on polymer microstructure. Data collected revealed that the aforementioned polymers did not show significant changes in crystallinity and microstructure under the exposure conditions tested. Our findings from these studies will help establish real-time effects caused by hydrogen gas transport through pipeline polyethylenes by way of its influence on polymer structure and chemistry, which is directly related to pipeline mechanical strength and longevity of service.

Hydrogen materials compatibility, Natural gas pipe↗