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All sourcesNASA NTRSDOE OSTI
NASA NTRS2011

Planetary Geochemistry Techniques: Probing In-Situ with Neutron and Gamma Rays (PING) Instrument

The Probing In situ with Neutrons and Gamma rays (PING) instrument is a promising planetary science application of the active neutron-gamma ray technology so successfully used in oil field well logging and mineral exploration on Earth. The objective of our technology development program at NASA Goddard Space Flight Center's (NASA/GSFC) Astrochemistry Laboratory is to extend the application of neutron interrogation techniques to landed in situ planetary composition measurements by using a 14 MeV Pulsed Neutron Generator (PNG) combined with neutron and gamma ray detectors, to probe the surface and subsurface of planetary bodies without the need to drill. We are thus working to bring the PING instrument to the point where it can be flown on a variety of surface lander or rover missions to the Moon, Mars, Venus, asteroids, comets and the satellites of the outer planets.

Parsons, A.↗
NASA NTRS2010

Ultraviolet Irradiation of Pyrimidine in Interstellar Ice Analogs: Formation and Photo-Stability of Nucleobases

Astrochemistry laboratory experiments recently showed that molecules of prebiotic interest can potentially form in space, as supported by the detection of amino acids in organic residues formed by the UV photolysis of ices simulating interstellar and cometary environments (H2O, CO, CO2, CH3OH, NH3, etc.). Although the presence of amino acids in the interstellar medium (ISM) is still under debate, experiments and the detection of amino acids in meteorites both support a scenario in which prebiotic molecules could be of extraterrestrial origin, before they are delivered to planets by comets, asteroids, and interplanetary dust particles. Nucleobases, the informational subunits of DNA and RNA, have also been detected in meteorites, although they have not yet been observed in the ISM. Thus, these molecules constitute another family of prebiotic compounds that can possibly form via abiotical processes in astrophysical environments. Nucleobases are nitrogen-bearing cyclic aromatic species with various functional groups attached, which are divided into two classes: pyrimidines (uracil, cytosine, and thymine) and purines (adenine and guanine). In this work, we study how UV irradiation affects pyrimidine mixed in interstellar ice analogs (H2O, NH3, CH3OH). In particular, we show that the UV irradiation of H2O:pyrimidine mixtures leads to the production of oxidized compounds including uracil, and show that both uracil and cytosine are formed upon irradiation of H2O:NH3:pyrimidine mixtures. We also study the photostability of pyrimidine and its photoproducts formed during these experiments.

Nuevo, Michel↗
NASA NTRS2011

Astrobiology and the Chemistry of the Early Solar System

The field of astrochemistry investigates the origin of the chemicals necessary for the formation of life. Astrochemists use remote observations, laboratory simulations, and analysis of extraterrestrial samples to understand the inventory of pre biotic chemicals present on the early Earth. Among the problems investigated by astrochemists is the origin of homo chirality in terrestrial life. Analysis of meteorites shows that they may have delivered an excess of L-amino acids to the Earth's surface, perhaps leading to homochirality.

Cook, Jamie Elsila↗
NASA NTRS2012

The Atomic to Molecular Transition in the Interstellar Medium

Study of H2 in UV and IR continues to surprise us with complexity of excitation state, OPR, and role in astrochemistry. Atomic H in molecular clouds is a very powerful tool suggesting that they are not "young" but that it takes millions of years to convert primarily atomic hydrogen clouds to 99.9% molecular form. Laboratory data suggests that H2 formation is efficient over broader range of temperatures than thought to be the case a few years ago, but range is still limited. Issues of complex grain morphology and surface structure make this a very difficult field in which to obtain definitively meaningful results. Ongoing and future observations of CI and CII will improve our understanding of the structure of clouds, their total mass, and how they have evolved and will continue to do so.

interstellar medium↗
NASA NTRS2014

Cold Water Vapor in the Barnard 5 Molecular Cloud

After more than 30 yr of investigations, the nature of gas-grain interactions at low temperatures remains an unresolved issue in astrochemistry. Water ice is the dominant ice found in cold molecular clouds; however, there is only one region where cold ((is) approximately 10 K) water vapor has been detected-L1544. This study aims to shed light on ice desorption mechanisms under cold cloud conditions by expanding the sample. The clumpy distribution of methanol in dark clouds testifies to transient desorption processes at work-likely to also disrupt water ice mantles. Therefore, the Herschel HIFI instrument was used to search for cold water in a small sample of prominent methanol emission peaks. We report detections of the ground-state transition of o-H2O (J = 110-101) at 556.9360 GHz toward two positions in the cold molecular cloud, Barnard 5. The relative abundances of methanol and water gas support a desorption mechanism which disrupts the outer ice mantle layers, rather than causing complete mantle removal.

ISM: molecules↗
NASA NTRS2015

The Formation of Organic Compounds of Astrobiological Interest by the Irradiation Processing of Astrophysical Ices

Many environments in space contain very low temperature mixed molecular ices that are exposed to ionizing radiation in the form of cosmic rays and high-energy photons. While traditional chemistry would not be expected to occur at the temperatures typical of these ices (T < 50 K), ionizing radiation can break bonds in the original molecules in the ices to form highly reactive ions and radicals. These ions and radicals are subsequently free to react despite the low temperatures of the original ices. Laboratory experiments, many of them carried out at the Astrochemistry Laboratory at NASA-Ames, show that the irradiation of ices made of even simple molecules like H2O, CO, CO2, CH4, NH3, etc. can result in the robust formation of large numbers of far more complex organic compounds. Many of these new products are of direct interest to astrobiology. For example, the irradiation of mixed molecular ices has been shown to produce amino acids, amphiphiles, quinones, sugars, heterocyclic compounds, and nucleobases, all molecular building blocks used by terrestrial life. Insofar as the presence of these materials plays a role in the origin of life on planets, this has profound implications for the potential abundance of life in the universe since these experiments simulate universal conditions that are expected to be found wherever new stars and planets form.

Astrobiology↗
NASA NTRS2015

The Formation of N- and O-Heterocycles from the Irradiation of Benzene and Naphthalene in H2O/NH3- Containing Ices

Aromatic hydrocarbons are an important class of molecules for both astrochemistry and astrobiology (Fig. 1). Within this class of molecules, polycyclic aromatic hydrocarbons (PAHs) are known to be ubiquitous in many astrophysical environments, and are likely present in interstellar clouds and protostellar disks. In dense clouds, PAHs are expected to condense onto grains as part of mixed molecular ice mantles dominated by small molecules like H2O,CH3OH, NH3, CO, and CO2. These ices are exposed to ionizing radiation in the form of cosmic rays and ambient high-energy X-ray and UV photons.

Ice Irradiation↗
NASA NTRS2016

A Search for O2 in CO-Depleted Molecular Cloud Cores With Herschel

The general lack of molecular oxygen in molecular clouds is an outstanding problem in astrochemistry. Extensive searches with the Submillimeter Astronomical Satellite, Odin, and Herschel have only produced two detections; upper limits to the O2 abundance in the remaining sources observed are about 1000 times lower than predicted by chemical models. Previous atomic oxygen observations and inferences from observations of other molecules indicated that high abundances of O atoms might be present in dense cores exhibiting large amounts of CO depletion. Theoretical arguments concerning the oxygen gas-grain interaction in cold dense cores suggested that, if O atoms could survive in the gas after most of the rest of the heavy molecular material has frozen out onto dust, then O2 could be formed efficiently in the gas. Using Herschel HIFI, we searched a small sample of four depletion cores-L1544, L694-2, L429, and Oph D-for emission in the low excitation O2 N(sub J)=3(sub 3)-1(sub 2) line at 487.249 GHz. Molecular oxygen was not detected and we derive upper limits to its abundance in the range of N(O2)/N (H2) approx. = (0.6-1.6) x10(exp -7). We discuss the absence of O2 in the light of recent laboratory and observational studies.

ISM: abundances↗
NASA NTRS2017

Laboratory Investigations into the Spectra and Origin of Propylene Oxide: A Chiral Interstellar Molecule

Propylene oxide was recently identified in the interstellar medium, but few laboratory results are available for this molecule to guide current and future investigations. To address this situation, here we report infrared spectra, absorption coefficients, and band strengths of solid propylene oxide along with the first measurement of its refractive index and a calculation of its density, all for the amorphous solid form of the compound. We present the first experimental results showing a low-temperature formation pathway for propylene oxide near 10 K in interstellar ice analogs. Connections are drawn between our new results and the interstellar molecules propanal and acetone, and predictions are made about several as yet unobserved vinyl alcohols and methylketene. Comparisons are given to earlier laboratory work and a few applications to interstellar and solar system astrochemistry are described.

molecular processes↗
NASA NTRS2017

The Diffuse Interstellar Bands: Solving a Century Old Problem

The Diffuse Interstellar Bands (DIBs) are a set of apporoximately 500 absorption bands that are seen in the spectra of reddened stars (i.e., stars obscured by the presence of interstellar clouds in their line of sight). The first DIBs were detected in the visible over a century ago. Diffuse Interstellar Bands are now detected from the near ultraviolet to the near infrared in the spectra of reddened stars spanning a variety of interstellar environments in our local, and in other galaxies. Although DIB carriers are a significant part of the interstellar chemical inventory as they account for a noticeable fraction of the interstellar extinction, the nature of their carriers is still unknown over a century after the detection of the first bands. DIB carriers are stable and ubiquitous in a broad variety of interstellar environments and play a unique role in interstellar physics and chemistry. It has long been realized that the solving of the DIB problem requires a strong synergy between astronomical observations, laboratory astrophysics and astrochemistry, quantum chemistry calculations and astrophysical modeling of line-of-sights. In this review, we'll present and discuss the current state of this perplexing problem. We'll review the progress and the failures that have been encountered in the long quest for the identification of the carriers of these ubiquitous interstellar bands.

Molecules in Space↗
NASA NTRS2017

Evidence for the Presence of Hn-PAHs in Post AGB Stars

Polycyclic aromatic hydrocarbons (PAHs) are believed to be ubiquitous in space therefore represent an important class of molecules for the field of astrochemistry. PAHs are relatively stable under interstellar conditions, account for a significant fraction of the known Universe's molecular carbon inventory, and are believed responsible for numerous telltale interstellar infrared emission bands. PAHs can be subdivided into numerous classes, one of which is Hydrogenated PAHs (Hn-PAHs). Hn-PAHs are multi-ringed partially aromatic compounds with excess hydrogenation, leading to a partial disruption of the aromatic system. The infrared spectra of these compounds produce telltale signatures that make them distinct from ordinary aromatic or aliphatic molecules (or a mixture of both). Hn-PAHs may be an important subclass of PAHs that could explain the spectra of some astronomical objects with anomalously large 3.4 micron features. The 3.4 micron feature observed in these objects may be associated with the aliphatic C-H stretching vibrations of the excess hydrogen. If this presumption is correct, we also expect to observe methylene scissoring modes at 6.9 microns. We have recently conducted a series of follow-up observations to compliment our laboratory experiments into the properties of Hn-PAHs. Here we present our laboratory and observational results in support of the hypothesis that Hn-PAHs are a viable candidate molecule as the emission source for numerous post-asymptotic giant branch objects with abnormally large 3.4 micron features.

SOFIA↗
NASA NTRS2019

Energetic Particles of Cosmic Accelerators I: Galactic Accelerators

The high-energy universe has revealed that energetic particles are ubiquitous in the cosmos and play a vital role in the cultivation of cosmic environments on all scales. Our pursuit of more than a century to uncover the origins and fate of these cosmic energetic particles has given rise to some of the most interesting and challenging questions in astrophysics. Energetic particles in our own galaxy, galactic cosmic rays (GCRs), engage in a complex interplay with the interstellar medium and magnetic fields in the galaxy, giving rise to many of its key characteristics. For instance, GCRs act in concert with galactic magnetic fields to support its disk against its own weight. GCR ionization and heating are essential ingredients in promoting and regulating the formation of stars and protostellar disks. GCR ionization also drives astrochemistry, leading to the build up of complex molecules in the interstellar medium. GCR transport throughout the galaxy generates and maintains turbulence in the interstellar medium, alters its multi-phase structure, and amplifies magnetic fields. GCRs could even launch galactic winds that enrich the circumgalactic medium and alter the structure and evolution of galactic disks. As crucial as they are for many of the varied phenomena in our galaxy, there is still much we do not understand about GCRs. While they have been linked to supernova remnants (SNRs), it remains unclear whether these objects can fully account for their entire population, particularly at the lower (approximately less than 1 GeV per nucleon) and higher (~PeV) ends of the spectrum. In fact, it is entirely possible that the SNRs that have been found to accelerate CRs merely re-accelerate them, leaving the origins of the original GCRs a mystery. The conditions for particle acceleration that make SNRs compelling source candidates are also likely to be present in sources such as protostellar jets, superbubbles, and colliding wind binaries (CWBs), but we have yet to ascertain their roles in producing GCRs. For that matter, key details of diffusive shock acceleration (DSA) have yet to be revealed, and it remains to be seen whether DSA can adequately explain particle acceleration in the cosmos. This White Paper is the first of a two-part series highlighting the most well-known high-energy cosmic accelerators and contributions that MeV gamma-ray astronomy will bring to understanding their energetic particle phenomena. For the case of GCRs, MeV astronomy will: 1) Search for fresh acceleration of GCRs in SNRs; 2) Test the DSA process, particularly in SNRs and CWBs; 3) Search for signs of CR acceleration in protostellar jets and superbubbles.

Venters, Tonia M.↗
NASA NTRS2020

UV/Vis+ Photochemistry Database: Structure, Content and Applications

The “science-softCon UV/Vis+ Photochemistry Database” (www.photochemistry.org) is a large and comprehensive collection of EUV-VUV-UV–Vis-NIR spectral data and other photochemical information assembled from published peer-reviewed papers. The database contains photochemical data including absorption, fluorescence, photoelectron, and circular and linear dichroism spectra, as well as quantum yields and photolysis related data that are critically needed in many scientific disciplines. This manuscript gives an outline regarding the structure and content of the “science-softCon UV/Vis+ Photochemistry Database”. The accurate and reliable molecular level information provided in this database is fundamental in nature and helps in proceeding further to understand photon, electron and ion induced chemistry of molecules of interest not only in spectroscopy, astrochemistry, astrophysics, Earth and planetary sciences, environmental chemistry, plasma physics, combustion chemistry but also in applied fields such as medical diagnostics, pharmaceutical sciences, biochemistry, agriculture, and catalysis. In order to illustrate this, we illustrate the use of the UV/Vis+ Photochemistry Database in four different fields of scientific endeavor.

Photochemistry↗
NASA NTRS2020

A new model of monodeuterated ethane (C2H5D) spectrum: Enabling sensitive constraints on the D/H in ethane emission in comets

Similar to ethane (C2H6), monodeuterated ethane (C2H5D) has a bright series of Q-branches in the CH stretch region, between about 2960 - 3020 cm (3.38 - 3.31 µm). As the progressions in the different isotopes are slightly offset from one another, the new C2H5D model enables sensitive constrains of the D/H ratio in spectra from comets, in organics across the Solar System and beyond. Specifically, the D/H ratio of organic molecules in comets is a critical cosmogenic indicator, which not only provides insights into the formation processes of our Solar System, but also allows for a test of our understanding of solid-state astrochemistry. High D/H ratios are predicted in a number of astrochemical models, which can be benchmarked using the new spectroscopic information of C2H5D and C2H6. We present a quantum band model for C2H5D in the mid-infrared. Our model is based on rotationally resolved spectra of C2H5D and C2H6 obtained at 85K between 2050 - 3050 per cm (4.88 - 3.28 µm) using a Bruker IFS-125HR equipped with a cryogenic Herriott cell at JPL. High-level quantum chemical calculations were carried out at the CCSD(T)/ANO1 level of theory to aid vibrational assignments, with the anharmonic frequencies and vibrational corrections determined from second-order vibrational perturbation theory (VPT2). As a first demonstration of the applicability of the model, we obtained a stringent upper limit to the organic D/H ratio (18.2 VSMOW) in comet C/2007 W1 (Boattini) from high resolution fluorescence spectra obtained with Keck/NIRSPEC.

Kirstin D. Doney↗
NASA NTRS2021

Sulfur Molecules in Space by X-rays: A Computational Study

X-ray astronomy lacks high resolution spectra of interstellar dust analogues and molecules, severely hampering interstellar medium studies based on upcoming X-ray missions. Various theoretical approaches may be used to address this problem, but they must first be shown to reproduce reliable spectra compared to the experiment. In this work, we calculate the sulfur Kedge X-ray absorption spectra of H2S, SO2, and OCS, whose spectra are already known from X-ray experiments and predict the X-ray spectrum of CS, which as far as we are aware has not been measured, thereby hampering its detection by X-ray telescopes. We chose these four molecules as the astrochemistry of sulfur is an unsolved problem and as the four molecules are already known to exist in space. We consider three types of methods for modeling the X-ray spectra: more accurate calculations with the algebraic-diagrammatic construction (ADC) and the CC2, CCSD, and CC3coupled cluster (CC) approaches as well as more affordable ones with transition potential density functional theory (TP-DFT). A comparison of our computational results to previously reported experimental spectra shows that the core−valence separation (CVS)approaches CVS-ADC(2)-x and CVS-CC3 generally yield a good qualitative level of agreement with the experiment, suggesting that they can be used for interpreting measured spectra, while the TP-DFT method is not reliable for these molecules. However, quantitative agreement with the experiment is still outside the reach of the computational methods studied in this work.

Goranka Bilalbegovic↗
NASA NTRSDate not supplied

Polycyclic aromatic hydrocarbons (PAHs)

Polycyclic aromatic hydrocarbons (PAHs) are the most abundant, large, carbon-based, molecular species in the interstellar medium (ISM). They are responsible for a series of prominent infrared (IR) emission features that dominate the IR spectra of many astronomical sources. The recent detection of cyano-naphthalene in TMC-1 (molecular cloud) and fullerenes in Tc 1 (planetary nebula) bracket the presumed evolutionary pathway of astronomical PAHs; from their formation to ending up in their most-stable forms. Furthermore, their discovery indicates a rich, complex ongoing PAH chemistry. Significant progress has been made in connecting the (photo)chemical evolution of the astronomical PAH population to variations observed in the interstellar PAH IR bands. Subsequently, these variations have been tied to distinct stages of the stellar life-cycle. However, questions remain regarding some components of the astronomical PAH IR emission spectrum. One concerns the origin and evolution of the weaker plateaus that sit beneath the main features and extend from roughly 3.2-3.6, 6-9, 11-15, and 15-20 µm. Observations from JWST will provide the opportunity to investigate subtle changes in the PAH IR bands with unprecedented sensitivity. This presents an exciting opportunity for the field of astrochemistry.

Polycyclic aromatic hydrocarbons;↗
NASA NTRSDate not supplied

Ramdb: The NASA Raman Spectral Database (version 1.00).

Given that, in most instances, minimal sample preparation is required and due to its contactless instrument design, Raman spectroscopy is one of the most versatile vibrational spectroscopic techniques for the chemical analysis of environmental and biological specimens. The diversity of applications of Raman spectroscopy ranges anywhere from art [1] to planetary science missions [2]. The advancement in the use of Raman spectroscopy in Solar System missions, notably in post-mission sample return analysis, requires a spectral library holding the broad range of specimens that could be found in Solar System sources. For this purpose, we have initiated the development of a Raman spectral database (Ramdb) at NASA Ames Research Center. Currently, the database includes experimental and theoretical Raman spectra of PAHs [3, 4], as well as laboratory Raman spectra of amino acids, carbon allotropes, minerals, and analogs relevance to Earth Sciences [5], Exobiology [6], Planetary [7], and Astrochemistry [8] to name just a few examples. Ramdb can be found on the web at www.astrochemistry.org/ramdb, where raw and processed Raman spectra can be downloaded in CSV format. The laboratory Raman spectra are measured using a laser Raman spectrometer (JASCO NRS-5500-532QRI). The Raman instrument is equipped with three excitation lasers, with wavelengths of 405, 532, and 785 nm. A clean silicon substrate is used as the internal standard for wavenumber calibration. Powdered samples were prepared (microscopic >10 um, grounded microscopic < 10 um) on glass slides. Some raw data exhibited a background signal arising as a combination of laser-induced fluorescence from the sample. To correct this background, we developed a Python pipeline that uses open-source Python libraries. Ramdb provides both raw and processed (using Python pipeline) data, which includes tabulated Raman shift transitions and other measurement details. The theoretical Raman band positions of PAHs (pyrene monomers and tetramer clusters) were computed using density functional theory (DFT) with the help of the Gaussian 16 suite of programs [9]. In the near future, Ramdb will serve as a repository of Raman spectral data from Laboratory Astrophysics and Planetary Science experiments involving the irradiation of organic compounds under simulated space and planetary conditions. In addition, online and offline tools will be developed for utilising the database for comparison to the user’s sample.

N Punnakayathil↗