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All sourcesNASA NTRSDOE OSTI
NASA NTRS2012

Highly Depleted Ethane and Mildly Depleted Methanol in Comet 21P/Giacobini-Zinner: Application of a New Empirical nu(sub 2) Band Model for CH30H Near 50 K

Infrared spectra of Comet 2lP/Giacobini-Zinner (hereafter 2IP/GZ) were obtained using NIRSPEC at Keck II on UT 2005 June 03, approximately one month before perihelion, that simultaneously measured H2O, C2H6, and CH3OH. For H2O, the production rate of 3.8 x 10(exp 28) molecules / S was consistent with that measured during other apparitions of 21P/GZ retrieved from optical, infrared, and mm-wavelength observations. The water analysis also provided values for rotational temperature (T(sub rot) = 55(epx +3) /-.2 K) and the abundance ratio of ortho- and para-water (3.00 +/-0.15, implying a spin temperature exceeding 50 K). Six Q-branches in the V7 band of C2H6 provided a production rate (5.27 +/- 0.90 x 10(exp 25)/S) that corresponded to an abundance ratio of 0.139 +/- 0.024 % relative to H2O, confirming the previously reported strong depletion of C2H6 from IR observations during the 1998 apparition, and in qualitative agreement with the depletion in C2 known from optical studies. For CH30H, we applied our recently published ab initia model for the v3 band to obtain a rotational temperature (48(exp + 10) / -7 K) consistent with that obtained for H2O. In addition we applied a newly developed empirical model for the CH30H v2 band, and obtained a production rate consistent with that obtained from the v3 band. Combining results from both v2 and v3 bands provided a production rate (47.5 +/- 4.4 x 10(exp 25) / S) that corresponded to an abundance ratio of 1.25 +/- 0.12 % relative to H2O in 21P/GZ. Our study provides the first measure of primary volatile production rates for any Jupiter family comet over multiple apparitions using high resolution IR spectroscopy.

DiSanti, M. A.↗
NASA NTRS2013

The Unexpectedly Bright Comet C-2012 F6 (Lemmon) Unveiled at Near-Infrared Wavelengths

We acquired near-infrared spectra of the Oort cloud comet C/2012 F6 (Lemmon) at three different heliocentric distances (R h) during the comet's 2013 perihelion passage, providing a comprehensive measure of the outgassing behavior of parent volatiles and cosmogonic indicators. Our observations were performed pre-perihelion at R h = 1.2 AU with CRIRES (on 2013 February 2 and 4), and post-perihelion at R h = 0.75 AU with CSHELL (on March 31 and April 1) and R h = 1.74 AU with NIRSPEC (on June 20). We detected 10 volatile species (H2O, OH* prompt emission, C2H6, CH3OH, H2CO, HCN, CO, CH4, NH3, and NH2), and obtained upper limits for two others (C2H2 and HDO). One-dimensional spatial profiles displayed different distributions for some volatiles, confirming either the existence of polar and apolar ices, or of chemically distinct active vents in the nucleus. The ortho-para ratio for water was 3.31 +/- 0.33 (weighted mean of CRIRES and NIRSPEC results), implying a spin temperature >37 K at the 95% confidence limit. Our (3σ) upper limit for HDO corresponds to D/H < 2.45 × 10-3 (i.e., <16 Vienna Standard Mean Ocean Water, VSMOW). At R h = 1.2 AU (CRIRES), the production rate for water was Q(H2O) = 1.9 +/- 0.1 × 1029 s-1 and its rotational temperature was T rot ~ 69 K. At R h = 0.75 AU (CSHELL), we measured Q(H2O) = 4.6 +/- 0.6 × 1029 s-1 and T rot = 80 K on March 31, and 6.6 +/- 0.9 × 1029 s-1 and T rot = 100 K on April 1. At R h = 1.74 AU (NIRSPEC), we obtained Q(H2O) = 1.1 +/- 0.1 × 1029 s-1 and T rot ~ 50 K. The measured volatile abundance ratios classify comet C/2012 F6 as rather depleted in C2H6 and CH3OH, while HCN, CH4, and CO displayed abundances close to their median values found among comets. H2CO was the only volatile showing a relative enhancement. The relative paucity of C2H6 and CH3OH (with respect to H2O) suggests formation within warm regions of the nebula. However, the normal abundance of HCN and hypervolatiles CH4 and CO, and the enhancement of H2CO, may indicate a possible heterogeneous nucleus of comet C/2012 F6 (Lemmon), possibly as a result of radial mixing within the protoplanetary disk

C/2012 F6↗
NASA NTRS2006

A Comparison of Coolant Options for Brayton Power Conversion Heat Rejection Systems

This paper describes potential heat rejection design concepts for Brayton power conversion systems. Brayton conversion systems are currently under study by NASA for Nuclear Electric Propulsion (NEP) and surface power applications. The Brayton Heat Rejection Subsystem (HRS) must dissipate waste heat generated by the power conversion system due to inefficiencies in the thermal-to-electric conversion process. Sodium potassium (NaK) and H2O are two coolant working fluids that have been investigated in the design of a pumped loop and heat pipe space HRS. In general NaK systems are high temperature (300 to 1000 K) low pressure systems, and H2O systems are low temperature (300 to 600 K) high pressure systems. NaK is an alkali metal with health and safety hazards that require special handling procedures. On the other hand, H2O is a common fluid, with no health hazards and no special handling procedures. This paper compares NaK and H2O for the HRS pumped loop coolant working fluid. A detailed Microsoft Excel (Microsoft Corporation, Redmond, WA) analytical model, HRS_Opt, was developed to evaluate the various HRS design parameters. It is capable of analyzing NaK or H2O coolant, parallel or series flow configurations, and numerous combinations of other key parameters (heat pipe spacing, diameter and radial flux, radiator facesheet thickness, fluid duct system pressure drop, system rejected power, etc.) of the HRS. This paper compares NaK against water for the HRS coolant working fluid with respect to the relative mass, performance, design and implementation issues between the two fluids.

Siamidis, John↗
NASA NTRS2017

Volatile Content of 4-Vesta: Evidence from Unequilibrated Eucrites

Eucrites are a class of basaltic meteorites that, along with the howardites and diogenites, likely derive from the asteroid 4-Vesta. This asteroid is depleted in moderately volatile elements relative to the Earth and carbonaceous chondrites. Extrapolation of this depletion trend predicts that bulk silicate 4-Vesta (BSV) contains at most 250-1000 μg/g H2O, which is approximately a factor of two lower than the H2O content of Earth. To obtain more accurate H2O and F estimates for BSV, we examined four unequilibrated antarctic meteorites, Yamato(Y)-793548, Y-82210, Y-75011, and Y-74450, by EPMA and SIMS. Pyroxenes contain MgO-rich cores and FeO-rich rims, consistent with primary magmatic zoning. Volatile concentrations generally follow patterns expected for growth zoning with lower values in the cores and higher in the rims. These features indicate that thermal metamorphism and other post-crystallization processes did not significantly perturb the volatile contents of these unequilibrated eucrite pyroxenes. We used these data to derive best estimates for the BSV H2O and F content based on experimentally determined pyroxene-melt partition coefficients and models for magma generation on Vesta. In addition, we measured D/H in the early crystallizing pyroxenes and late crystallzing apatites. We find that the D/H of pyroxene and apatite are within error of one another as well as previous measurements of apatite in equilibrated eucrites. These results imply that degassing was minimal or did not fractionate D/H. Degassing may have been limited if eucrites were shallowly emplaced sills or dykes, or the total H2O content of the magmas was too low for vapor saturation. An alternative mechanism for limited D/H fractionation is that degassing did occur, but the H2/H2O of the exsolved vapor was approximately 15:85, as predicted from experiments.

Sarafian, A. R.↗
NASA NTRS2017

Water and Metasomatism in the Slave Cratonic Lithosphere (Canada): An FTIR Study

Water in the mantle influences melting, viscosity, seismic velocity, and electrical conductivity. The role played by water in the long-term stabilization of cratonic roots is currently being debated. This study focuses on water contents of mantle minerals (olivine, pyroxene and garnet) from xenoliths found in kimberlites of the Archean Slave craton. 19 mantle xenoliths from central Lac de Gras, and 10 from northern Jericho were analyzed by FTIR for water, and their equilibration depths span the several compositional layers identified beneath the region. At both locations, the shallow peridotites have lower water contents in their olivines (11-30 ppm H2O) than those from the deeper layers (28-300 ppm H2O). The driest olivines, however, are not at the base of the cratonic lithosphere (>6 GPa) as in the Kaapvaal craton. Instead, the deepest olivines are hydrous (31-72 ppm H2O at Lac de Gras and 275 ppm H2O at Jericho). Correlations of water in clinopyroxene and garnet with their other trace element contents are consistent with water being added by metasomatism by melts resembling kimberlite precursors in the mantle approx.0.35 Ga ago beneath Lac de Gras. The northern Jericho xenoliths are derived from a region of the Slave craton that is even more chemically stratified, and was affected at depth by the 1.27 Ga Mackenzie igneous events. Metasomatism at Jericho may be responsible for the particularly high olivine water contents (up to 300 ppm H2O) compared to those at Lac de Gras, which will be investigated by acquiring trace-element data on these xenoliths. These data indicate that several episodes of metasomatic rehydration occurred in the deep part of the Slave craton mantle lithosphere, with the process being more intense in the northern part beneath Jericho, likely related to a translithospheric suture serving as a channel to introduce fluids and/or melts in the northern region. Consequently, rehydration of the lithosphere does not necessarily cause cratonic root delamination and these peridotites may represent localized metasomatic zones - the wall rocks to kimberlite magma passage.

Kilgore, McKensie↗
NASA NTRS2017

NIR-Driven Moist Upper Atmospheres of Synchronously Rotating Temperate Terrestrial Exoplanets

H2O is a key molecule in characterizing atmospheres of temperate terrestrial planets, and observations of transmission spectra are expected to play a primary role in detecting its signatures in the near future. The detectability of H2O absorption features in transmission spectra depends on the abundance of water vapor in the upper part of the atmosphere. We study the three-dimensional distribution of atmospheric H2O for synchronously rotating Earth-sized aquaplanets using the general circulation model (GCM) ROCKE-3D, and examine the effects of total incident flux and stellar spectral type. We observe a more gentle increase of the water vapor mixing ratio in response to increased incident flux than one-dimensional models suggest, in qualitative agreement with the climate-stabilizing effect of clouds around the substellar point previously observed in GCMs applied to synchronously rotating planets. However, the water vapor mixing ratio in the upper atmosphere starts to increase while the surface temperature is still moderate. This is explained by the circulation in the upper atmosphere being driven by the radiative heating due to absorption by water vapor and cloud particles, causing efficient vertical transport of water vapor. Consistently, the water vapor mixing ratio is found to be well-correlated with the near-infrared portion of the incident flux. We also simulate transmission spectra based on the GCM outputs, and show that for the more highly irradiated planets, the H2O signatures may be strengthened by a factor of a few, loosening the observational demands for a H2O detection.

Fujii, Yuka↗
NASA NTRS2018

Comet C/2013 V5 (Oukaimeden): Evidence for Depleted Organic Volatiles and Compositional Heterogeneity as Revealed through Infrared Spectroscopy

We obtained high-resolution (lambda divided by delta times lambda equals approximately 25,000) pre-perihelion spectra of Comet C/2013 V5 (Oukaimeden) using NIRSPEC at Keck II on UT 2014 September 5-6, and CSHELL (Cryogenic Echelle Spectrograph) at the NASA-Infrared Telescope Facility on September 11-13, altogether spanning a range in heliocentric distance R (sub h) equals 0.789-0.698 astronomical units. We report water production rates, and production rates and abundance ratios relative to co-measured H2O for eight trace molecules: CO, H2CO, CH3OH, CH4, C2H2, C2H6, HCN, and NH3. Our measured water production rates from NIRSPEC ( Near Infra-Red Spectrograph) and CSHELL observations remained relatively constant and were close to those from SOHO (Solar and Heliospheric Observatory) / Solar Wind Anisotropies observations that encompassed our dates, suggesting H2O production dominated by release directly from or within approximately 2000 kilometers of the nucleus. All trace volatiles were depleted relative to their respective median abundances among comets, excepting NH3, which was consistent with its median abundance. Most surprising were pronounced increases in abundance ratios for CH3OH (by 51 percent relative to simultaneously measured H2O) and especially C2H6 (by 87 percent) between September 5 and 6. On September 5, C2H6 was severely depleted, consistent with its lowest abundance yet measured for any comet. It also tracked the spatial profile of H2O, suggesting C2H6 was associated with a polar ice phase dominating gas production. On September 6, C2H6 was only moderately depleted and was spatially distinct from H2O, suggesting both polar- and nonpolar-dominated ice phases contributed to the activity then. Our results are consistent with a nonhomogeneous volatile composition for C/2013V5, implying differential processing of its constituent ices.

DiSanti, Michael A.↗
NASA NTRS2019

The Peculiar Volatile Composition of CO-Dominated Comet C/2016 R2 (PanSTARRS)

Comet C/2016 R2 (PanSTARRS) has a peculiar volatile composition, with CO being the dominant volatile, as opposed to H2O, and one of the largest N2/CO ratios ever observed in a comet. Using observations obtained with the Spitzer Space Telescope, NASA’s Infrared Telescope Facility, the 3.5 m Astrophysical Research Consortium telescope at Apache Point Observatory, the Discovery Channel Telescope at Lowell Observatory, and the Arizona Radio Observatory 10 m Submillimeter Telescope, we quantified the abundances of 12 different species in the coma of R2 PanSTARRS: CO, CO2, H2O, CH4, C2H6, HCN, CH3OH, H2CO, OCS, C2H2, NH3, and N2. We confirm the high abundances of CO and N2 and heavy depletions of H2O, HCN, CH3OH, and H2CO compared to CO reported by previous studies. We provide the first measurements (or most sensitive measurements/constraints) on H2O, CO2, CH4, C2H6, OCS, C2H2, and NH3, all of which are depleted relative to CO by at least 1–2 orders of magnitude compared to values commonly observed in comets. The observed species also show strong enhancements relative to H2O, and, even when compared to other species like CH4 or CH3OH, most species show deviations from typical comets by at least a factor of 2–3. The only mixing ratios found to be close to typical are CH3OH/CO2 and CH3OH/CH4. The CO2/CO ratio is within a factor of 2 of those observed for C/1995 O1 (Hale- Bopp) and C/2006 W3 (Christensen) at a similar heliocentric distance, though it is at least an order of magnitude lower than many other comets observed with AKARI. While R2 PanSTARRS was located at a heliocentric distance of 2.8 au at the time of our observations in 2018 January/February, we argue, using sublimation models and comparison to other comets observed at similar heliocentric distance, that this alone cannot account for the peculiar observed composition of this comet and therefore must reflect its intrinsic composition. We discuss possible implications for this clear outlier in compositional studies of comets obtained to date and encourage future dynamical and chemical modeling in order to better understand what the composition of R2 PanSTARRS tells us about the early solar system.

McKay, Adam J.↗
NASA NTRS2020

H- and Dissociation in Ultra-hot Jupiters: A Retrieval Case Study of WASP-18b

Atmospheres of a number of ultra-hot Jupiters (UHJs) with temperatures gsim2000 K have been observed recently. Many of these planets show largely featureless thermal spectra in the near-infrared observed with the HST WFC3 spectrograph (1.1–1.7 μm) even though this spectral range contains strong H2O opacity. Recent works have proposed the possibility of H- opacity masking the H2O feature and/or thermal dissociation of H2O causing its apparent depletion at the high temperatures of UHJs. In this work, we test these hypotheses using observations of the exoplanet WASP-18b as a case study. We report detailed atmospheric retrievals of the planet using the HyDRA retrieval code, extended to include the effects of H- opacity and thermal dissociation. We report constraints on the H2O, CO, and H- abundances as well as the pressure–temperature profile of the dayside atmosphere for retrievals with and without H-/dissociation for each data set. We find that the H2O and H- abundances are relatively unconstrained given the featureless WFC3 spectra. We do not conclusively detect H- in the planet, contrary to previous studies that used equilibrium models to infer its presence. The constraint on the CO abundance depends on the combination of WFC3 and Spitzer data, ranging from solar to super-solar CO values. We additionally see signs of a thermal inversion from two of the data sets. Our study demonstrates the potential of atmospheric retrievals of UHJs, including the effects of H- and thermal dissociation of molecules.

Siddharth Gandhi↗
NASA NTRS2021

Cryovolcanic flooding in Viking Terra on Pluto

A prominent fossa trough (Uncama Fossa) and adjacent 28-km diameter impact crater (Hardie) in Pluto's Viking Terra, as seen in the high-resolution images from the New Horizons spacecraft, show morphological evidence of in-filling with a material of uniform texture and red-brown color. A linear fissure parallel to the trough may be the source of a fountaining event yielding a cryoclastic deposit having the same composition and color properties as is found in the trough and crater. Spectral maps of this region with the New Horizons LEISA instrument reveal the spectral signature of H2O ice in these structures and in distributed patches in the adjacent terrain in Viking Terra. A detailed statistical analysis of the spectral maps shows that the colored H2O ice filling material also carries the 2.2-μm signature of an ammoniated component that may be an ammonia hydrate (NH3·nH2O) or an ammoniated salt. This paper advances the view that the crater and fossa trough have been flooded by a cryolava debouched from Pluto's interior along fault lines in the trough and in the floor of the impact crater. The now frozen cryolava consisted of liquid H2O infused with the red-brown pigment presumed to be a tholin, and one or more ammoniated compounds. Although the abundances of the pigment and ammoniated compounds entrained in, or possibly covering, the H2O ice are unknown, the strong spectral bands of the H2O ice are clearly visible. In consideration of the factors in Pluto's space environment that are known to destroy ammonia and ammonia-water mixtures, the age of the exposure is of order ≤109 years. Ammoniated salts may be more robust, and laboratory investigations of these compounds are needed.

Pluto↗
NASA NTRS2022

Dual Storage and Release of Molecular Oxygen in Comet 67p/Churyumov–Gerasimenko

One of the biggest surprises of the Rosetta mission was the detection of O2 in the coma of 67P/Churyumov–Gerasimenko in remarkably high abundances. The measured levels of O2 in the coma are generally assumed to reflect the overall abundance and chemical origin of cometary O2 in the nucleus. Along with its strong association with H2O and weak association with CO and CO2, these measurements led to the consensus that the source and release of cometary O2 are linked to H2O. We analysed ROSINA observations and found a previously unrecognized change in the correlations of O2 with H2O, CO2 and CO that contradicts the prevailing notion that the release of O2 is linked to H2O at all times. These findings can be explained by the presence of two distinct reservoirs of O2: a pristine source in the deeper nucleus layers dating back to before nucleus formation, and an H2O-trapped secondary reservoir formed during the thermal evolution of the nucleus. These results imply that O2 must have been incorporated into the nucleus in a solid and distinct phase during accretion in significantly lower abundances than previously assumed.

Adrienn Luspay-kuti↗
DOE OSTI2025

LDRD conclusion poster - Synthesizing Heterometallic Uranium Single Crystals to Understand the Influence of the Secondary Metals on Uranyl Axial Bond Strength

Understanding how transition metals influenced the chemistry of lanthanide and actinide (f-element) materials is critical for advancing separation technologies, materials design, and coordination chemistry. This project examined how incorporating first-row transition metals affected the structural and spectroscopic properties of f-element coordination polymers. In uranium(VI)-based systems synthesized with 2,6-pyridinedicarboxylic acid (PDC) ligands, single-crystal X-ray diffraction and Raman spectroscopy revealed that the presence of transition metals shortened the uranyl axial bond and induced a blue shift in its symmetric stretching vibration—evidence of increased bond strength. Electronic structure analysis, including Density of States (DOS) calculations using density functional theory (DFT), revealed altered orbital overlaps and highlighted the role of transition metal d-orbitals in modulating bonding. Raman modes were modeled using truncated structural fragments in collaboration with the University of Notre Dame, and although the predicted frequencies were lower than experimental values, they remained within expected ranges. In parallel, similar experiments with cerium (Ce) in the presence of cobalt (Co) and PDC demonstrated multi-step single-crystal-to-single-crystal transformations—behavior not observed in the uranium systems. Initial products included light yellow, orange, and polycrystalline materials. Single-crystal X-ray diffraction studies, conducted in collaboration with the Colorado School of Mines, identified the yellow phase as monometallic Ce(PDC)2(H2O)2·4H2O and the orange phase as heterometallic Ce2Co(PDC)4(H2O)6. After standing in solution for one week, both phases fully transformed into a dark yellow crystalline phase, [Ce3(PDC)5(H2O)8].6(H2O). Remarkably, this transformation was reversible—disturbing the equilibrium by removing some crystals caused reversion to the initial Ce(PDC)2(H2O)2·4H2O phase, highlighting dynamic behavior. All three structures were previously unreported. Solid-state UV-visible and Raman spectroscopy further distinguished these phases, revealing ligand-to-metal charge transfer involving Ce and characteristic d–d transitions from Co(II). The precise mechanism driving these transformations remained unclear; however, pH-dependent experiments confirmed that the transformation did not occur when the pH decreased. Overall, the project demonstrated that transition metals could be employed to tune bonding interactions, structural dimensionality, and optical properties in f-element materials, establishing new pathways for designing functional heterometallic systems. The work resulted in several novel structural discoveries and fostered productive collaborations with the University of Notre Dame and the Colorado School of Mines.

37 - INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL C↗
DOE OSTI2021

Thin Water Films Enable Low-Temperature Magnesite Growth Under Conditions Relevant to Geologic Carbon Sequestration

Injecting supercritical CO2 (scCO2) into basalt formations for long-term storage is a promising strategy for mitigating CO2 emissions. Mineral carbonation can result in permanent entrapment of CO2; however, carbonation kinetics in thin H2O films in humidified scCO2 is not well understood. We investigated forsterite (Mg2SiO4) carbonation to magnesite (MgCO3) via amorphous magnesium carbonate (AMC; MgCO3·xH2O, 0.5 < x < 1), with the goal to establish the fundamental controls on magnesite growth rates at low H2O activity and temperature. Experiments were conducted at 25, 40, and 50 °C in 90 bar CO2 with a H2O film thickness on forsterite that averaged 1.78 ± 0.05 monolayers. In situ infrared spectroscopy was used to monitor forsterite dissolution and the growth of AMC, magnesite, and amorphous SiO2 as a function of time. Geochemical kinetic modeling showed that magnesite was supersaturated by two to three orders of magnitude and grew according to a zero-order rate law. The results indicate that the main drivers for magnesite growth are sustained high supersaturation coupled with low H2O activity, a combination of thermodynamic conditions not attainable in bulk aqueous solution. This improved understanding of reaction kinetics can inform subsurface reactive transport models for better predictions of CO2 fate and transport.

Kerisit, Sebastien N.↗
DOE OSTI2022

Interaction of molecular nitrogen with vanadium oxide in the absence and presence of water vapor at room temperature: Near-ambient pressure XPS

Interactions of N2 at oxide surfaces are important for understanding electrocatalytic nitrogen reduction reaction (NRR) mechanisms. Interactions of N2 at the polycrystalline vanadium oxide/vapor interface were monitored at room temperature and total pressures up to 10−1 Torr using Near-Ambient Pressure X-ray Photoelectron Spectroscopy (NAP-XPS). The oxide film was predominantly V(IV), with V(III) and V(V) components. XPS spectra were acquired in environments of both pure N2 and equal pressures of N2 and H2O vapor. In pure N2, broad, partially resolved N1s features were observed at binding energies of 401.0 and 398.7 eV, with a relative intensity of ∼3:1, respectively. These features remained upon subsequent pumpdown to 10−9 Torr. The observed maximum N surface coverage was ∼1.5 × 1013 cm−2—a fraction of a monolayer. In the presence of equal pressures of H2O, the adsorbed N intensity at 10−1 Torr is ∼25% of that observed in the absence of H2O. The formation of molecularly adsorbed H2O was also observed. Density functional theory-based calculations suggest favorable absorption energies for N2 bonding to both V(IV) and V(III) cation sites but less so for V(V) sites. Hartree–Fock-based cluster calculations for N2–V end-on adsorption show that experimental XPS doublet features are consistent with the calculated shake-up and normal, final ionic configurations for N2 end-on bonding to V(III) sites but not V(IV) sites. The XPS spectra of vanadium oxide transferred in situ between electrochemical and UHV environments indicate that the oxide surfaces studied here are stable upon exposure to the electrolyte under NRR-relevant conditions.

Balogun, K.↗
DOE OSTI2023

THE IMPACT OF OXIDATION-INDUCED DEGRADATION ON MATERIALS USED IN HYDROGEN-FIRED MICROTURBINES

Hydrogen-fueled microturbines are being considered as part of the future green microgrid. However, the use of hydrogen as a fuel presents new challenges for selection and development of suitable high temperature materials for hydrogen combustion. The burning of hydrogen is expected to result in higher operating temperatures and higher than typically observed water vapor contents in exhaust gases than after burning natural gas. In the present work, foil specimens of various Fe- and Ni-based alloys were oxidized in air + 10vol.% H2O and air + 60vol.% H2O for up to 5,000 h at 700 °C to simulate the exhaust atmosphere of natural gas and hydrogen-fueled microturbines. The impact of alloy composition and water vapor content on the oxidation/ volatilization induced loss of wall thickness was experimentally evaluated. Enhanced external oxidation and volatilization of Cr¬2O3 and Ti-doped Cr2O3 scales was observed in 60 % H2O compared to 10% H2O. No significant impact of the higher water vapor content was observed on Al2O3 scales formed on Fe-based alumina forming alloys. Lifetime modeling was employed to predict the combined effects of water vapor content, gas flow rates, temperature and alloy composition on the oxidation-induced lifetime of the investigated materials

Romedenne, Marie↗
DOE OSTI2025

High resolution characterization of soil dissolved organic matter with FTICR-MS (Fourier-transform ion cyclotron resonance mass spectrometry) from soil samples in control and warming plots in Blodgett Forest, CA (2014 and 2018)

The pathways of carbon transport and loss through and from soils—soil organic matter (SOM) depolymerization to dissolved organic carbon and mineralization to carbon dioxide (CO2)—are fundamentally driven by microbial activity, which is strongly regulated by environmental conditions. As part of Lawrence Berkeley National Laboratory (LBNL) Terrestrial Ecosystem Science (TES) Belowground Biogeochemistry Science Focus Area (SFA), we have established a novel whole-soil long-term warming experiment at the University of California (UC) Blodgett Forest Research Station (Sierra Nevada) in 2014, where we study the role of biogeochemical, microbial and geochemical process interactions in SOM decomposition and stabilization.This package contains Fourier transform ion cyclotron resonance mass spectrometry (21 Tesla FTICR-MS) data measured in negative and positive ionization mode from water and methanol soil extracts. Soil samples were collected in 2014/06/03 and 2018/06/04 from 3 replicated paired plots that had been subjected to experimental warming since June 2014 to simulate a predicted climate change scenario for northern California. The following files are included: (1) fticr_neg_h2oMeoh_data_raw.csv: raw data from combined water (H2O) and methanol (MeOH) extracts in negative ion mode, (2) fticr_neg_h2oMeoh_data_processed.csv: processed data from combined water (H2O) and methanol (MeOH) extracts in negative ion mode, (3) fticr_neg_metadata.csv: metadata for samples/measurements in negative ion mode, (4) fticr_pos_h2oMeoh_data_raw.csv: raw data from combined water (H2O) and methanol (MeOH) extracts in positive ion mode, (5) fticr_pos_h2oMeoh_data_processed.csv: processed data from combined water (H2O) and methanol (MeOH) extracts in positive ion mode, (6) fticr_pos_metadata.csv: metadata for samples/measurements in positive ion mode.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Materials Data on KH9O5 by Materials Project

(K(H2O)3)2(H2O)2H2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules; four water molecules; and one K(H2O)3 sheet oriented in the (1, 0, 0) direction. In the K(H2O)3 sheet, K1+ is bonded in a 3-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.79 Å) and one longer (2.81 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.73–3.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗