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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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7 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Formation of Inorganic Sulfate and Volatile Nonsulfated Products from Heterogeneous Hydroxyl Radical Oxidation of 2-Methyltetrol Sulfate Aerosols: Mechanisms and Atmospheric Implications

Chemical transformation of 2-methyltetrol sulfates (2-MTS), key isoprene-derived secondary organic aerosol (SOA) constituents, through heterogeneous hydroxyl radical ( • OH) oxidation can result in the formation of previously unidentified atmospheric organosulfates (OSs). However, detected OSs cannot fully account for the sulfur content released from reacted 2-MTS, indicating the existence of sulfur in forms other than OSs, such as inorganic sulfates. This work investigated the formation of inorganic sulfates through heterogeneous • OH oxidation of 2-MTS aerosols. Remarkably, high yields of inorganic sulfates, defined as the moles of inorganic sulfates produced per mole of reacted 2-MTS, were observed in the range from 0.48 ± 0.07 to 0.68 ± 0.07. These could be explained by the production of sulfate (SO 4 •- ) and sulfite (SO 3 •- ) radicals through the cleavage of C-O(S) and (C)O-S bonds, followed by aerosol-phase reactions. Additionally, non-sulfated products resulting from bond cleavage were likely volatile and evaporated into gas phase, as evidenced by observed aerosol mass loss (up to 25%) and concurrent size reduction upon oxidation. This investigation highlights the significant transformation of sulfur from its organic to inorganic forms during the heterogeneous oxidation of 2-MTS aerosols, potentially influencing the physicochemical properties and environmental impacts of isoprene-derived SOA.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Properties of Gaseous Deprotonated L-Cysteine S-Sulfate Anion [cysS-SO3]−: Intramolecular H-Bond Network, Electron Affinity, Chemically Active Site, and Vibrational Fingerprints

L-cysteine S-sulfate, Cys-SSO3H, and their derivatives play essential roles in biological chemistry and pharmaceutical synthesis, yet their intrinsic molecular properties have not been studied to date. In this contribution, the deprotonated anion [cysS-SO3]− was introduced in the gas phase by electrospray and characterized by size-selected, cryogenic, negative ion photoelectron spectroscopy. The electron affinity of the [cysS-SO3]• radical was determined to be 4.95 ± 0.10 eV. In combination with theoretical calculations, it was found that the most stable structure of [cysS-SO3]− (S1) is stabilized via three intramolecular hydrogen bonds (HBs); i.e., one O-H……N between the -COOH and -NH2 groups, and two N-H……O HBs between -NH2 and -SO3, in which the amino group serves as both HB acceptor and donor. In addition, a nearly iso-energetic conformer (S2) with the formation of an O-H……N-H……O-S chain-type binding motif competes with S1 in the source. The most reactive site of the molecule susceptible for electrophilic attacks is the linkage S atom. Theoretically predicted infrared spectra indicate that O-H and N-H stretching modes are the fingerprint region (2800 to 3600 cm−1) to distinguish different isomers. The obtained information lays out a foundation to better understand the transformation and structure–reactivity correlation of Cys-SSO3H in biologic settings.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Materials Data on SO2 by Materials Project

SO2 is Copper structured and crystallizes in the orthorhombic Aea2 space group. The structure is zero-dimensional and consists of four sulfur dioxide molecules. S4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both S–O bond lengths are 1.45 Å. O2- is bonded in a single-bond geometry to one S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SO3 by Materials Project

SO3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two SO3 ribbons oriented in the (0, 1, 0) direction. S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent S6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SO12 by Materials Project

(SO3)2(O2)9 is beta Plutonium-derived structured and crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of twelve hydrogen peroxide molecules, four sulfur trioxide molecules, and four trioxidane molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SO4 by Materials Project

SO4 is Silicon tetrafluoride-like structured and crystallizes in the cubic F-43m space group. The structure is zero-dimensional and consists of four sulfuric acid molecules. S is bonded in a tetrahedral geometry to four equivalent O atoms. All S–O bond lengths are 1.48 Å. O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SO4 by Materials Project

SO4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four sulfuric acid molecules. S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗