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At least 253 records · Page 14

Analysis of Mixed Aryl/Alkyl Esters by Pyrolysis Gas Chromatography-Mass Spectrometry in the Presence of Perchlorate

Mars is an important target for Astrobiology. A key goal of the MSL mission was to determine whether Mars was habitable in the past, a que-tion that has now been definitely determined to be yes. Another key goal for Mars exploration is to understand the origin and distribution of organic material on Mars; this question is being addressed by the SAM instrument on MSL, and will also be informed by two upcoming Mars exploration missions, ExoMars and Mars 2020. These latter two missions have instrumentation capable of detecting and characterize organic molecules. Over the next decade, these missions will analyze organics in surface, near-surface and sub-surface samples. Each mission has the capability to analyze organics by different methods (pyrolysis gas chromatography-mass spectrometry [py-GC-MS]; laser desorption and thermal volatilization GC-MS; and Raman spectroscopy). Plausibly extraterrestrial organics were recently discovered by the Mars Science Laboratory (MSL), providing an important first step towards understanding the organic inventory on Mars [1]. The compounds detected were chlorobenzenes and chloroalkanes, but it was argued that chlorination of these compounds occurred during pyrolysis of samples containing unchlorinated organics in the presence of perchlorate. A recent report analyzed a suite of aromatic (benzene, toluene, benzoic acid, phthalic acid, and mellitic acid) and aliphatic (acetic acid, propane, propanol, and hexane) by pyrolysis under SAM-like conditions in the presence of perchlorate to attempt to constrain possible precursor molecules for the organic molecules detected on Mars. For aromatic compounds, the aromatic acids all readily produced SAM-relevant chlorobenzes, whereas benzene and toluene did not. This observation suggests that the chlorobenzene detected on Mars could have derived from compounds like mellitic acid, consistent with the previous hypothesis by Benner et al. [3]. Among the aliphatic molecules, it was shown that pyrolysis of alkanes and alcohols in the presence of perchlorates produced polychlorine containing chloro-alkanes similar to what was observed on Mars. Surpris-ingly, however, similar treatment of acetic acid pro-duced chloroketones, instead, and no chloroalkanes were reported. This suggests that the chloroalkanes detected in the Sheepbed mudstone were not derived from aliphatic carboxylic acids, but instead were from more reduced alcohols or even alkanes, or perhaps were degradation products of more complicated organic material. Because organics analyses on mars will rely heavily on py-GC-MS of perchlorate-containing samples over the next decade, it is important to understand the fate of organic molecules of biotic and abiotic origin under such conditions. In this work we begin a series of experiments to improve our understanding of products generated during py-GC-MS of increasingly complex organic molecules (esters, amides, peptides, nucleic acids, fatty acids) in the presence of perchlorate.

Burton, A. S.↗

Environmental Temperature Effect on the Far-Infrared Absorption Features of Aromatic-Based Titan's Aerosol Analogs

Benzene detection has been reported in Titans atmosphere both in the stratosphere at ppb levels by remote sensing and in the thermosphere at ppm levels by the Cassini's Ion and Neutral Mass Spectrometer. This detection supports the idea that aromatic and heteroaromatic reaction pathways may play an important role in Titans atmospheric chemistry, especially in the formation of aerosols. Indeed, aromatic molecules are easily dissociated by ultraviolet radiation and can therefore contribute significantly to aerosol formation. It has been shown recently that aerosol analogs produced from a gas mixture containing a low concentration of aromatic and/or heteroaromatic molecules (benzene, naphthalene, pyridine, quinoline and isoquinoline) have spectral signatures below 500/cm, a first step towards reproducing the aerosol spectral features observed by Cassini's Composite InfraRed Spectrometer (CIRS) in the far infrared. In this work we investigate the influence of environmental temperature on the absorption spectra of such aerosol samples, simulating the temperature range to which aerosols, once formed, are exposed during their transport through Titans stratosphere. Our results show that environmental temperature does not have any major effect on the spectral shape of these aerosol analogs in the far-infrared, which is consistent with the CIRS observations.

Gautier, Thomas↗

Titan Aerosol Analog Absorption Features Produced from Aromatics in the Far Infrared

We present results on the formation of Titan aerosol analogs produced via far-UV irradiation of five aromatic precursors: benzene, naphthalene, pyridine, quinoline and isoquinoline. This is the first reported evidence of far-IR emission features observed below 200 per cm in laboratory-created Titan aerosols. These laboratory studies were motivated by recent analyses of Cassini Composite Infrared Spectrometer (CIRS) spectra that show a broad aerosol emission feature in the far-IR spectral region centered near 140 per cm, which is unique to Titan's photochemically-produced aerosol. We find that all three of the aerosol analogs formed from nitrogen-containing aromatics have similar broad emission features near that of the observed CIRS far-IR aerosol spectral feature. In addition, the inclusion of 1.5% methane to that of trace amounts of benzene also gives rise to an aerosol with a weak far-IR emission feature located below 200 per cm.

atmosphere↗

On the Importance of Laboratory Astrophysics and Astrochemistry and Interdisciplinary Research: Two Success Stories

Here we present two examples that demonstrate how cross-disciplinary research projects, where experimentalists, modelers and observers work together to answer science questions, allow expertise to be shared and misconceptions or missing key elements to be tackled by looking at the problem from different perspectives. They also show how, by working in unison, the group can accomplish more than the sum of its parts by combining results into a higher-level understanding of the chemical processes taking place. The first project is a collaborative study between experimentalists, modelers and observers to1) produce laboratory analogs of cosmic grains and planetary aerosols (Titan, Pluto...) from different gas mixtures in cold astrophysically relevant conditions (<200 K); and 2) characterize them with scanning electron microscopy and visible-to-far-infrared spectroscopy in order to assess the impact of the precursors on their growth structure and optical properties. We can then produce and study analogs that are representative of different formation stages or environments, and provide their complex refractive indices to the scientific community. We will show how, by using these experimental optical constants of more representative analogs in radiative transfer and reflectance spectra models, better interpretations of (exo)planetary atmosphere- and surface observations are possible. The second project is an interdisciplinary study of the formation of benzene clouds in the atmosphere of Saturn’s largest moon, Titan. We will show how combining Earth and Planetary Science laboratory expertise, modeling and observations has led to providing to the scientific community, for the first time, experimental vapor pressures for benzene at cold temperatures(<200K) relevant to Titan’s atmospheric conditions. These have been used in microphysical models instead of the higher temperature extrapolations used previously, allowing a better match to observations.

Ella Sciamma-o'Brien↗

Effect of Catalyst Pretreatment on Methane Conversion under Microwave-assisted and Conventional Thermal Methods

The presentation was delivered from work performed in NETL's Upcycling of Associated Natural Gas FWP Task 4 Benzene, Toluene, Xylene Synthesis via Microwave-assisted catalyst. The objective of this project is to develop a modular, microwave-assisted reactor to upcycle flare gas into valuable chemicals. The presentation discusses important work researchers have performed to compare the pre-treatment of a benchmark Mo/ZSM-5 catalyst under microwaves to traditional thermal heating. Pre-treatment is required to enable to catalyst to produce benzene. This study provided insights into how the exposure impacts the structure and activity of the catalyst and will be used to help design better catalysts.

Abdelsayed, Victor↗

Method and system embodiments for converting ethanol to para-xylene and ortho-xylene

Disclosed herein are embodiments of a method and system for converting ethanol to para-xylene. The method also provides a pathway to produce terephthalic acid from biomass-based feedstocks. In some embodiments, the disclosed method produces p-xylene with high selectivity over other aromatics typically produced in the conversion of ethanol to xylenes, such as m-xylene, ethyl benzene, benzene, toluene, and the like. And, in some embodiments, the method facilitates the ability to use ortho/para mixtures of methylbenzyaldehyde for preparing ortho/para xylene product mixtures that are amendable to fractionation to separate the para- and ortho-xylene products thereby providing a pure feedstock of para-xylene that can be used to form terephthalic anhydride and a pure feedstock of ortho-xylene that can be used for other purposes, such as phthalic anhydride.

Ramasamy, Karthikeyan K.↗

Method and system embodiments for converting ethanol to para-xylene and ortho-xylene

Disclosed herein are embodiments of a method and system for converting ethanol to para-xylene. The method also provides a pathway to produce terephthalic acid from biomass-based feedstocks. In some embodiments, the disclosed method produces p-xylene with high selectivity over other aromatics typically produced in the conversion of ethanol to xylenes, such as m-xylene, ethyl benzene, benzene, toluene, and the like. And, in some embodiments, the method facilitates the ability to use ortho/para mixtures of methylbenzyaldehyde for preparing ortho/para xylene product mixtures that are amendable to fractionation to separate the para- and ortho-xylene products thereby providing a pure feedstock of para-xylene that can be used to form terephthalic anhydride and a pure feedstock of ortho-xylene that can be used for other purposes, such as phthalic anhydride.

Ramasamy, Karthikeyan Kallupalayam↗

Method and system embodiments for converting ethanol to para-xylene and ortho-xylene

Disclosed herein are embodiments of a method and system for converting ethanol to para-xylene. The method also provides a pathway to produce terephthalic acid from biomass-based feedstocks. In some embodiments, the disclosed method produces p-xylene with high selectivity over other aromatics typically produced in the conversion of ethanol to xylenes, such as m-xylene, ethyl benzene, benzene, toluene, and the like. And, in some embodiments, the method facilitates the ability to use ortho/para mixtures of methylbenzyaldehyde for preparing ortho/para xylene product mixtures that are amendable to fractionation to separate the para- and ortho-xylene products thereby providing a pure feedstock of para-xylene that can be used to form terephthalic anhydride and a pure feedstock of ortho-xylene that can be used for other purposes, such as phthalic anhydride.

Ramasamy, Karthikeyan Kallupalayam↗

Volatile Organic Compounds and Meteorological Conditions in the Missouri Ozark AmeriFlux (MOFLUX) Site, 2023

This data set contains measurements of atmospheric components and meteorological conditions of central Missouri, United States during the summer of 2023. Data serve to examine the impact of meteorological conditions relevant to future climate on the emission and transformation of volatile organic compounds (VOCs). During the field campaign, researchers were also able to incorporate opportunistic analyses of the long-range transport of smoke plumes generated from extreme forest fire activities in Canada. VOC measurements were conducted at the Missouri Ozark AmeriFlux (MOFLUX) site (latitude 38.7441, longitude −92.2000) using a proton transfer reaction time of flight mass spectrometer (PTR-ToF-MS 6000 X2). The sampling campaign was conducted during the summer of 2023 (2023-06-25 to 2023-08-12) with measurements being taken at high temporal resolution (1 hour). Particular VOCs analyzed include: Methanol, Acetonitrile, Acetone, Isoprene, Methylvinyl ketone (MVK) and methacrolein (MACr), Benzene, Toluene, Catechol, and Monoterpene. Meteorological parameters included in this dataset were collected from a nearby Columbia Regional Airport (~10 km). Global solar radiation data were measured at a weather site in Ashland, MO, 5.22 km from the MOFLUX tower. The data were accessed using the MesoWest online website (https://mesowest.utah.edu/) provided by the Department of Atmospheric Sciences, University of Utah. Discussion of the data providers, database, and dissemination were highlighted in prior studies (Horel et al., 2002a; Horel et al., 2002b) . Smoke mixing ratios (in mg m−3) were estimated from the High-Resolution Rapid Refresh (HRRR) 3 km weather model for Missouri at 6-hour intervals (Dowell et al., 2022). This dataset contains three data files in comma separate (*.csv) format. Additional metadata are provided: three data dictionaries and a file-level metadata file in comma separate (*.csv) format and a user guide in PDF (*.pdf) format.

Acetone↗

Air quality impacts from the development of unconventional oil and gas well pads: Air toxics and other volatile organic compounds

Unconventional oil and natural gas development (UOGD) has expanded rapidly across the United States in recent decades and raised concerns about associated air quality impacts. While significant effort has been made to quantify methane emissions, relatively few observations have been made of Volatile Organic Compounds (VOCs), especially during drilling and completion of new wells. Extensive air monitoring during development of several large, multi-well pads in Broomfield, Colorado, in the Denver-Julesburg Basin, provides a novel opportunity to examine changes in local air toxics and other VOC concentrations during well drilling and completions and production. These operations offer an especially useful case to study as several management practices were implemented to reduce emissions (e.g., electrified, grid-powered drill rigs and closed loop fluid handling systems to reduce truck traffic and limit fluid handling on the pad). With simultaneous measurements of methane and 50 VOCs from October 2018 to December 2022 at as many as 19 sites near well pads, in adjacent neighborhoods, and at a more distant reference location, we identify impacts from each phase of well development and production. Use of weekly, time-integrated canisters, a Proton Transfer Reaction Mass Spectrometer (PTR-MS), continuous photoionization detectors (PID) to trigger canister collection upon detection of VOC-rich plumes, and an instrumented vehicle, provided a powerful suite of measurements to characterize both transient plumes and longer-term changes in air quality. Prior to the start of well development, VOC gradients were small across Broomfield. Once drilling commenced, concentrations of oil and gas (O&G) related VOCs, including alkanes and aromatics, increased around active well pads. Concentration increases were clearly apparent during certain operations, including drilling, coil tubing/millout operations, and production tubing installation. Emissions of C 8 –C 10 n-alkanes during drilling operations highlighted the importance of VOC emissions from synthetic drilling mud chosen to reduce odor impacts. More than 90 samples were collected of transient plumes. Using composition measurements, meteorological data, and information about well pad activities, these plumes were connected with specific UOGD operations including drilling, flowback, and production equipment maintenance. The chemical signatures of these plumes differed by operation type (e.g., C 8 –C 10 n-alkanes constituted a larger fraction of measured VOCs in drilling-related plumes). Concentrations of individual, oil and gas-related VOCs in these plumes were often several orders of magnitude higher than in background air, with maximum ethane and benzene concentrations of 79,600 and 819 ppbv, respectively. Because these plumes typically impact a monitoring site for just several minutes, they are easily missed by slower-responding instruments. Study measurements highlight future emission mitigation opportunities during UOGD operations, including better control of emissions from shakers that separate drill cuttings from drilling mud, production separator maintenance operations, and periodic emptying of sand cans during flowback operations.

54 ENVIRONMENTAL SCIENCES↗

Liquid-Phase Effects on Adsorption Processes in Heterogeneous Catalysis

Aqueous solvation free energies of adsorption have recently been measured for phenol adsorption on Pt(111). Endergonic solvent effects of ~1 eV suggest solvents dramatically influence a metal catalyst’s activity with significant implications for the catalyst design. However, measurements are indirect and involve adsorption isotherm models, which potentially reduces the reliability of the extracted energy values. Computational, implicit solvation models predict exergonic solvation effects for phenol adsorption, failing to agree with measurements even qualitatively. In this study, an explicit, hybrid quantum mechanical/molecular mechanical approach for computing solvation free energies of adsorption is developed, solvation free energies of phenol adsorption are computed, and experimental data for solvation free energies of phenol adsorption are reanalyzed using multiple adsorption isotherm models. Explicit solvation calculations predict an endergonic solvation free energy for phenol adsorption that agrees well with measurements to within the experimental and force field uncertainties. Computed adsorption free energies of solvation of carbon monoxide, ethylene glycol, benzene, and phenol over the (111) facet of Pt and Cu suggest that liquid water destabilizes all adsorbed species, with the largest impact on the largest adsorbates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Organic Matter Concentration and Composition in November 2021 and April 2022 from 12 Streams Impacted by the 2020 Holiday Farm Fire (v2)

This dataset represents results from a field study aiming to understand storm induced transport of pyrogenic materials to streams impacted by varying degrees of burn severity. Time series samples were collected at 5 sites within the McKenzie River Watershed (Oregon, USA) whose catchment were each completely engulfed by the 2020 Holiday Farm Fire. An additional 7 sites were sampled once during the storm. The samples were collected during storm events in November 2020, January 2021, November 2021, and April 2022. Samples were characterized for benezenepolycarboxylic acids (BPCA), ultra-high resolution mass spectrometry, dissolved organic carbon and optics (absorbance and fluorescence). Fourier-transform ion cyclotron resonance mass spectrometry (FTICR) and dissolved organic carbon data from the November 2020 (referred to as “EWEB_2020”) sampling can be found in a separate data package (doi: 10.15485/1869708). NOTE: The 2020 samples were run on FTICR-MS in two unique instances. The first run can be found in the previous data package (EWEB_2020). The second run is included in this data package. These samples were run for a second time so that the data were more directly interoperable with the other samples in this data package. We have not done any investigation into the differences/similarities between these datasets and the previously ran/published data in the other data package. This data package was originally published in November 2024. It was updated in April 2025 (v2; new and modified files). See the change history section below for more details. For details on how to navigate data packages generated by this project, see https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About. This dataset contains (1) file-level metadata; (2) data dictionary; (3) data package readme; (4) metadata; (5) methods information; (6) dissolved organic carbon (DOC, measured as non-purgeable organic carbon, NPOC) data; (7) excitation emission matrix (EEM) methods; and (8) a sub-folder with processed EEM data (9) benzene polycarboxylic acid (BPCA) concentration data; (10) Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) methods; and (11) folder of high-resolution characterization of organic matter via 12 Tesla FTICR-MS generated through the Environmental Molecular Sciences Laboratory (EMSL; https://www.pnnl.gov/environmental-molecular-sciences-laboratory). The EEMs sub-folder contains two additional folders; the Absorbance and Fluorescence folders which contain the processed EEMs absorbance and fluorescence data respectively. This package contains the following file types: csv, xml, pdf.

54 ENVIRONMENTAL SCIENCES↗

CROCUS Air Quality Dataset from the University of Illinois Chicago (UIC), July 2024

This dataset was collected by the measurement system in the Atmosphere, Climate, and Ecosystems (ACE) Lab at the University of Illinois Chicago (UIC) from July 12 to July 31, 2024, as part of the Community Research on Climate and Urban Science (CROCUS) Urban Integrated Field Laboratory (UIFL) project, led by Argonne National Laboratory.To enhance understanding of urban air quality dynamics in Chicago, and as part of the CROCUS 2024 Urban Canyon Intensive Observation Period (IOP), several instruments were set up to provide continuous measurements of air quality parameters in Chicago during July 2024. These measurements cover both aerosols and gas-phase species. It focuses on particle size distribution (2.5–478 nm) measured by two Scanning Mobility Particle Sizers (SMPS) at a 4-min resolution, total particle number concentrations at a 1-s resolution, and chemical composition from a High-Resolution Time-of-Flight Aerosol Mass Spectrometer (AMS) at a 1-min resolution. Key gas-phase species, including NO, NO₂, SO₂, and O₃, are measured at a 1-min resolution, along with high-resolution NO and dimethyl sulfide (DMS) data from a Chemical Ionization Mass Spectrometer (CIMS). Volatile organic compound (VOC) data for toluene, isoprene, and benzene are provided by a GC-PID with a time resolution of 25 minutes.The data are formatted as NetCDF (.nc) files, making them easily accessible using common software such as MATLAB, R, and Python. Each parameter is stored in an individual dataset, which includes detailed instrument information in the header, as well as the corresponding sample start time and concentration/distribution data for each sample.

54 ENVIRONMENTAL SCIENCES↗

Detection of Cyclopropenylidene on Titan with ALMA

We report the first detection on Titan of the small cyclic molecule cyclopropenylidene (c-C{sub 3}H{sub 2}) from high-sensitivity spectroscopic observations made with the Atacama Large Millimeter/submillimeter Array. Multiple lines of cyclopropenylidene were detected in two separate data sets: ∼251 GHz in 2016 (Band 6) and ∼352 GHz in 2017 (Band 7). Modeling of these emissions indicates abundances of 0.50 ± 0.14 ppb (2016) and 0.28 ± 0.08 (2017) for a 350 km step model, which may either signify a decrease in abundance, or a mean value of 0.33 ± 0.07 ppb. Inferred column abundances are (3–5) × 10{sup 12} cm{sup −2} in 2016 and (1–2) × 10{sup 12} cm{sup −2} in 2017, similar to photochemical model predictions. Previously the C{sub 3}H{sub 3}{sup +} ion has been measured in Titan’s ionosphere by Cassini’s Ion and Neutral Mass Spectrometer (INMS), but the neutral (unprotonated) species has not been detected until now, and aromatic versus aliphatic structure could not be determined by the INMS. Our work therefore represents the first unambiguous detection of cyclopropenylidene, the second known cyclic molecule in Titan’s atmosphere along with benzene (C{sub 6}H{sub 6}) and the first time this molecule has been detected in a planetary atmosphere. We also searched for the N-heterocycle molecules pyridine and pyrimidine finding nondetections in both cases, and determining 2σ upper limits of 1.15 ppb (c-C{sub 5}H{sub 5}N) and 0.85 ppb (c-C{sub 4}H{sub 4}N{sub 2}) for uniform abundances above 300 km. These new results on cyclic molecules provide fresh constraints on photochemical pathways in Titan’s atmosphere, and will require new modeling and experimental work to fully understand the implications for complex molecule formation.

79 ASTRONOMY AND ASTROPHYSICS↗

CoURAGE Stationary ELF PTR-MS Measurements at the Mt. Airy Site

Gas phase measurements of volatile organic compounds (VOC) taken at the DOE ARM S2 site for the CoURAGE campaign using a Vocus ELF PTR-ToF (Tofwerk) mass spectrometer. Measurements of several VOC's (e.g., acetaldehyde, acetone, benzene, etc.) were obtained at 1-minute resolution from 4/08 to 5/19.

acetaldehyde_concentration↗

Organic compounds in meteorites. II.

Aromatic compounds in benzene eluate fractions from carbonaceous chondrites by high resolution capillary gas-liquid chromatography

GAS CHROMATOGRAPHY↗