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At least 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1996

Sulfur, Chlorine and Fluorine Degassing and Atmospheric Loading by the Roza eruption, Columbia River Basalt Group, Washington

In this study we attempt to quantify the amount of S, Cl and F released by the 1300 cu km Roza member (approximately 14.7 Ma) of the Columbia River Basalt Group, which was produced by a moderate-size flood basalt eruption in the mid-Miocene. Our results are the first indication of the potential atmospheric SO2 yield from a flood basalt eruption, and indicate the mechanism by which flood basalt eruptions may have seriously affected the environment. Glass inclusions in phenocrysts and quenched glass in products from various stages of the eruption were analyzed for concentrations of S, Cl and F and major elements. Glass inclusions contain 1965 +/- 110 ppm S, 295 +/- 65 ppm Cl and 1310 +/- 110 ppm F. Groundmass glass of Roza dike selvages contains considerably lower concentrations: 1110 +/- 90 ppm S, 245 +/- 30 ppm Cl and 1020 +/- 25 ppm F. Scoria clasts from near vent deposits contain 665 +/- 75 ppm S, 175 +/- 5 ppm Cl and 950 +/- 20 ppm F, and the groundmass glass of lava selvages contains 520 +/- 30 ppm S, 190 +/- 30 ppm Cl and 890 +/- 55 ppm F. In crystalline lava, the concentrations are 195 ppm S, 100 ppm Cl and 830 ppm F. Volatile element concentrations in these samples represent the progress of degassing through the eruption and can be used to estimate the potential amount of the volatiles S, Cl and F released by the magma into the atmosphere, as well as to evaluate the amount liberated by various phases of the eruption. The total amount of volatiles released by the Roza eruption is estimated to have been approximately 12,420 MtSO2, approximately 710 MtHCI and approximately 1780 MtHF. The Roza magma liberated approximately 9620 MtSO, (77% of the total volatile mass released), approximately 400 MtHCI (56%) and approximately 1450 MtHF (81%) at the vents and lofted by the eruption columns to altitudes of 7-13 km. Degassing of the lava is estimated to have released an additional approximately 2810 MtSO2, approximately 310 MtHCI and approximately 330 MtHF. The Roza eruption is likely to have lasted for approximately 10 years, indicating an annual H2SO4-mass loading of approximately 1800 Mt. Thus, the atmospheric perturbations associated with the Roza eruption may have been of the magnitude predicted for a severe "nuclear" or "volcanic" winter, but lasting up to a decade or more.

Thordarson, Th.↗
NASA NTRS2015

Assessing Eruption Column Height in Ancient Flood Basalt Eruptions

A buoyant plume model is used to explore the ability of flood basalt eruptions to inject climate-relevant gases into the stratosphere. An example from the 1986 Izu-Oshima basaltic fissure eruption validates the model's ability to reproduce the observed maximum plume heights of 12-16 km above sea level, sustained above fire-fountains. The model predicts maximum plume heights of 13-17 km for source widths of between 4-16 m when 32% (by mass) of the erupted magma is fragmented and involved in the buoyant plume (effective volatile content of 6 wt%). Assuming that the Miocene-age Roza eruption (part of the Columbia River Basalt Group) sustained fire-fountains of similar height to Izu-Oshima (1.6 km above the vent), we show that the Roza eruption could have sustained buoyant ash and gas plumes that extended into the stratosphere at approximately 45 deg N. Assuming 5 km long active fissure segments and 9000 Mt of SO2 released during explosive phases over a 10-15 year duration, the approximately 180 km of known Roza fissure length could have supported approximately 36 explosive events/phases, each with a duration of 3-4 days. Each 5 km fissure segment could have emitted 62 Mt of SO2 per day into the stratosphere while actively fountaining, the equivalent of about three 1991 Mount Pinatubo eruptions per day. Each fissure segment could have had one to several vents, which subsequently produced lava without significant fountaining for a longer period within the decades-long eruption. Sensitivity of plume rise height to ancient atmospheric conditions is explored. Although eruptions in the Deccan Traps (approximately 66 Ma) may have generated buoyant plumes that rose to altitudes in excess of 18 km, they may not have reached the stratosphere because the tropopause was substantially higher in the late Cretaceous. Our results indicate that some flood basalt eruptions, such as Roza, were capable of repeatedly injecting large masses of SO2 into the stratosphere. Thus sustained flood basalt eruptions could have influenced climate on time scales of decades to centuries but the location (i.e., latitude) of the province and relevant paleoclimate is important and must be considered.

climate↗
NASA NTRS1988

Some volcanologic aspects of Columbia River basalt volcanism relevant to the extinction controversy

The Columbia River Basalt Group is the youngest and most thoroughly studied flood-basalt province known; information about it should be relevant to questions about the possible relation of flood-basalt volcanism to mass extinctions. The group has a total volume of about 174,000 cu km and covers an area of about 164,000 sq km. It was erupted between 17.5 and 6 Ma, as measured by K-Ar and Ar-40/Ar-39 dates. Early eruptions formed the Imnaha Basalt. More than 85 percent of the group was produced during a 1.5 my period between 17 and 15.5 Ma, forming the Grande Ronde and greatly subordinate Picture Gorge Basalts. Later flows formed the Wanapum Basalt, which includes the well-known Roza Member, and the Saddle Mountains Basalt. Linear vent systems for many of the flows are known and are located only in the eastern third of the Columbia Plateau. No systematic migration of vents occurred throughout the 11.5 my period of activity; this and other considerations make it unlikely that the province is related to a hot spot. Model calculations based on observations that little cooling occurred during flow of hundreds of kilometers suggest eruption and emplacement durations of a few days. Some voluminous flows occur in all formations, but most such flows apparently were erupted during Grande Ronde time. The eruption and emplacement of more than 1,000 cu km of 1100 C basaltic lava on the surface within several days doubtless had at least local meteorologic effects. Whether the effects were broader can at present only be hypothesized. Grande Ronde Basalt and Picture Gorge Basalts contain moderately common but thin sedimentary interbeds between flows, whereas earlier and later formations contain numerous, locally thick sediment accumulations. Volcaniclastic debris derived from extra-plateau sources commonly occurs in the testbeds.

Swanson, Donald A.↗
NASA NTRS1988

A 3-dimensional numerical simulation of the atmospheric injection of aerosols by a hypothetical basaltic fissure eruption

Researchers simulated the atmospheric response to a hypothetical basaltic fissure eruption using heating rates based on the Roza flow eruption. The simulation employs the Colorado State University Regional Atmospheric Model (RAMS) with scavenging effects. The numerical model is a three-dimensional non-hydrostatic time-split compressible cloud/mesoscale model. Explicit microphysics include prediction of cloud, rain, crystal, and hail precipitation types. Nucleation and phoretic scavenging are predicted assuming that the pollutant makes an effective cloud droplet nucleus. Smoke is carried as a passive tracer. Long and short wave radiation heating tendencies, including the effects of the smoke, are parameterized. The longwave emission by the lava surface is neglected in the parameterization and included as an explicit heating term instead. A regional scale domain of 100 x 100 km in the horizontal and 22 km high is used. The horizontal grid spacing is taken to be 2 km and the vertical spacing is taken to be 0.75 km. The initial atmospheric state is taken to be horizontally homogenous and based on the standard atmospheric sounding. The fissure is assumed to be 90 km long and oriented in a zig/zag pattern.

Tripoli, Gregory J.↗
NASA NTRS2001

The Summer 1997 Eruption at Pillan Patera on Io: Implications for Ultrabasic Lava Flow Emplacement

Galileo data and numerical modeling were used to investigate the summer 1997 eruption at Pillan Patera on Io. This event, now defined as 'Pillanian' eruption style, included a high-temperature (greater than 1600 C), possibly ultrabasic, 140-km-high plume eruption that deposited dark, orthopyroxene-rich pyroclastic material over greater than 125,000 sq km, followed by emplacement of dark flow-like material over greater than 3100 sq km to the north of the caldera. We estimate that the high-temperature, energetic episode of this eruption had a duration of 52- 167 days between May and September 1997, with peak eruption temperatures around June 28, 1997. Galileo 20 m/pixel images of part of the Pillan flow field show a widespread, rough, pitted surface that is unlike any flow surface we have seen before. We suggest that th.s surface may have resulted from (1) a fractured lava crust formed during rapid, low-viscosity lava surging, perhaps including turbulent flow emplacement; (2) disruption of the lava flow by explosive interaction with a volatile-rich substrate: or (3) a combination of 1 and 2 with or without accumulation of pyroclastic materials on the surface. Well-developed flow lobes are observed, suggesting that this is a relatively distal part of the flow field. Shadow measurements at flow margins indicate a thickness of approx. 8-10 m. We have modeled the emplacement of putative ultrabasic flows from the summer 1997 Pillan eruption using constraints from new Galileo data. Results suggest that either laminar sheet flows or turbulent channelized flows could have traveled 50-150 km on a flat. unobstructed surface, which is consistent with the estimated length of the Pillan flow field (approx. 60 km). Our modeling suggests low thermal erosion rates (less than 0.1 m/d), and that the formation of deep (greater than 20 m) erosion channels was unlikely, especially distal to the source. We calculate a volumetric flow rate of approx. 2-7 x l0(exp 3) cu m/s, which is greater than those for typical Mauna Loa/Kilauea flows but comparable to those for the (1783) Laki eruption and the inferred flow rates of the Roza flows in the Columbia River flood basalts. The differences in ultrabasic eruption styles on Earth and Io appear to be controlled by the different eruption environments: Plumes at sites of ultrabasic eruptions on Io suggest strong magma-volatile: interactions on a low-gravity body lacking an atmosphere, whereas the geology at sites of komatiite eruptions on Earth suggest mostly submarine emplacement of thick flows with a pronounced lack of subaerial explosive activity.

Williams, David A.↗
NASA NTRS2001

The Summer 1997 Eruption at Pillan Patera on Io: Implications for Ultrabasic Lava Flow Emplacement

Galileo data and numerical modeling were used to investigate the summer 1977 eruption at Pillan Patera on Io. This event, now defined as "Pillanian" eruption style, included a high-temperature (greater than 1600 C), possible ultrabasic , 140-km-high plume eruption that deposited dark, orthopyroxene-rich pyroclastic material over greater than 125,000 sq km, followed by emplacement of dark flow-like material over greater than 3100 sq km to the north of the caldera. We estimate that the high-temperature, energetic episode of this eruption had a duration of 52 - 167 days between May and September 1997, with peak eruption temperatures around June 28, 1997. Galileo 20 m/pixel images of part of the Pillan flow field show a wide-spread, rough, pitted surface that is unlike any flow surface we have seen before. We suggest that this surface may have resulted from: 1. A fractured lava crust formed during rapid, low-viscosity lava surging, perhaps including turbulent flow emplacement. 2. Disruption of the lava flow by explosive interaction with a volatile-rich substrate. or 3. A combination of 1 and 2 with or without accumulation of pyroclastic material on the surface. Well-developed flow lobes are observed, suggesting that this is a relatively distant part of the flow field.Shadow measurements at flow margins indicate a thickness of-8 - 10 m. We have modeled the emplacement of putative ultrabasic flow from the summer 1997 Pillan eruption using constraints from new Galileo data. Results suggest that either laminar sheet flows or turbulent channelized flows could have traveled 50 - 150 km on a flat, unobstructed surface, which is consistent with the estimated length of the Pillan flow field (approx. 60 km). Our modeling suggests low thermal erosion rates (less than 4.1 m/d), and that the formation of deep (greater than 20 m) erosion channels was unlikely, especially distal to the source. We calculate a volumetric flow rate of approx. 2 - 7 x 10(exp 3)cu m/s, which is greater than those for typical Mauna Loa/Kilaueaq flows but comparable to those for the (1783) Laki eruption and the inferred flow rates of the Roza flows in the Columbia River flood basalts. The differences in ultrabasic eruption styles on Earth and Io appear to be controlled by the different eruption environments; Plumes at sites of ultrabasic eruptions on Io suggest strong magma-volatile interactions on a low-gravity body lacking an atmosphere, whereas the geology at sites of komatiite eruptions on Earth suggest mostly submarine emplacement of thick flows with a pronounced lack of subaerial explosive activity.

Williams, David A.↗
DOE OSTI2021

Measurement and Theory of Gas-Phase Ion Mobility Shifts Resulting from Isotopomer Mass Distribution Changes

The unanticipated discovery of recent ultra-high-resolution ion mobility spectrometry (IMS) measurements revealing that isotopomers-compounds that differ only in the isotopic substitution sites-can be separated has raised questions as to the physical basis for their separation. A study comparing IMS separations for two isotopomer sets in conjunction with theory and simulations accounting for ion rotational effects provides the first-ever prediction of rotation-mediated shifts. The simulations produce observable mobility shifts due to differences in gas–ion collision frequency and translational-to-rotational energy transfer. These differences can be attributed to distinct changes in the moment of inertia and center of mass between isotopomers. The simulations are in broad agreement with the observed experiments and consistent with relative mobility differences between isotopomers. These results provide a basis for refining IMS theory and a new foundation to obtain additional structural insights through IMS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Mapping glyceride species in biodiesel by high-temperature gas chromatography combined with chemical ionization mass spectrometry.

Accurate and comprehensive identification of residual glycerides in biodiesel is an important part of the fuel characterization, due to the impact of glycerides on the fuel physicochemical properties. However, analysis of bound glycerol in biodiesel samples faces challenges due to lack of readily available standards of structurally complex glyceride species in non-traditional biodiesel feedstocks, and a risk of misannotation in the presence of impurities in gas chromatographic separations. Here we evaluate methane and isobutane chemical ionization – single quadrupole mass spectrometry combined with high temperature gas chromatography separations for mapping monoacylglycerols, diacylglycerols and triacylglycerols in biodiesel. Unlike the electron impact ionization which produces mostly in-source fragments, isobutane chemical ionization spectra of tetramethylsilyl (TMS) derivatized monoacylglycerols and diacylglycerols are dominated by molecular ions and M-SiO(CH3)3+ ions, which provide important diagnostic information. We demonstrate the utility of isobutane chemical ionization in identifying structurally complex glycerolipid standards as well as species in biodiesel samples from different plant and animal feedstocks.

biodiesel, chemcial ionization mass spectrometry↗
DOE OSTI2023

A neotropical perspective on the uniqueness of the Holocene among interglacials

Abstract Understanding how tropical systems have responded to large-scale climate change, such as glacial-interglacial oscillations, and how human impacts have altered those responses is key to current and future ecology. A sedimentary record recovered from Lake Junín, in the Peruvian Andes (4085 m elevation) spans the last 670,000 years and represents the longest continuous and empirically-dated record of tropical vegetation change to date. Spanning seven glacial-interglacial oscillations, fossil pollen and charcoal recovered from the core showed the general dominance of grasslands, although during the warmest times some Andean forest trees grew above their modern limits near the lake. Fire was very rare until the last 12,000 years, when humans were in the landscape. Here we show that, due to human activity, our present interglacial, the Holocene, has a distinctive vegetation composition and ecological trajectory compared with six previous interglacials. Our data reinforce the view that modern vegetation assemblages of high Andean grasslands and the presence of a defined tree line are aspects of a human-modified landscape.

Science & Technology - Other Topics↗
DOE OSTI2022

700,000 years of tropical Andean glaciation

Our understanding of the climatic teleconnections that drove ice-age cycles has been limited by a paucity of well-dated tropical records of glaciation that span several glacial–interglacial intervals. Glacial deposits offer discrete snapshots of glacier extent but cannot provide the continuous records required for detailed interhemispheric comparisons. By contrast, lakes located within glaciated catchments can provide continuous archives of upstream glacial activity, but few such records extend beyond the last glacial cycle. Here a piston core from Lake Junín in the uppermost Amazon basin provides the first, to our knowledge, continuous, independently dated archive of tropical glaciation spanning 700,000 years. We find that tropical glaciers tracked changes in global ice volume and followed a clear approximately 100,000-year periodicity. An enhancement in the extent of tropical Andean glaciers relative to global ice volume occurred between 200,000 and 400,000 years ago, during sustained intervals of regionally elevated hydrologic balance that modified the regular approximately 23,000-year pacing of monsoon-driven precipitation. Millennial-scale variations in the extent of tropical Andean glaciers during the last glacial cycle were driven by variations in regional monsoon strength that were linked to temperature perturbations in Greenland ice cores; these interhemispheric connections may have existed during previous glacial cycles.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

NWChem: Past, present, and future

Specialized computational chemistry packages have permanently reshaped the landscape of chemical sciences by providing tools to support and guide the experimental effort and for prediction of chemical and materials properties. In this regard, a special role has been played by electronic structure packages where complex chemical and materials processes can be modeled using first-principle-driven methodologies. Over the last few decades, the rapid development of computing technologies and a tremendous increase in computational power has offered a unique chance to study complex chemical transformations using sophisticated and predictive many-body techniques to describe correlated behavior of electrons in molecular and condensed phase systems at different levels of theory. In enabling these simulations, a critical role has been played by novel parallel algorithms capable of taking advantage of computational resources to address polynomial scaling of electronic structure methods. NWChem was among the first electronic structure codes that focused on delivering scalable performance for electronic structure simulations. Herein, we briefly review the NWChem suite of computational codes including its history, design principles, parallel tools, current capabilities, outreach and outlook.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

LBNF/DUNE Liquid Argon Roadmap

The Deep Underground Neutrino Experiment (DUNE) is an international flagship venture to unlock the mysteries of neutrinos. Hosted at the Sanford Underground Research Facility (SURF) and supported by the Long-Baseline Neutrino Facility (LBNF), DUNE relies on nearly 75,000 tonnes of ultrapure liquid argon (LAr) housed in state-of-the-art cryostats. Transporting such vast quantities of LAr to its destination a mile underground in Lead, SD, is a logistical and engineering challenge. The process begins with securing large quantities of liquid argon from suppliers located far from the site, with major sources situated near Houston, TX and Chicago, IL. The receiving facility, located atop a mountain with steep, often snow-covered access roads, provides limited maneuverability for trucks and can only handle two deliveries simultaneously. The facility serves as an entry point for argon to the greater LBNF cryogenic system. It is furnished with truck unloading stations, limited buffer storage of some 280 tonnes capacity, and vaporizers. The last are crucial for converting liquid argon into gas for transfer down the Ross Shaft, eliminating the need for cryogens in the vertical pipeline. These constraints, along with other operational factors, cap the delivery rate at 70 tonnes per day. Once underground, the argon is purified and recondensed before filling the cryostats. This roadmap outlines the integrated supply chain and cryogenic systems that enable the delivery of LAr to support DUNE’s groundbreaking physics research.

Maciazka, Matt [Fermilab]↗
DOE OSTI2024

The seventh blind test of crystal structure prediction: structure generation methods

A seventh blind test of crystal structure prediction was organized by the Cambridge Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon and iodine-containing molecule, a copper coordination complex, a near-rigid molecule, a cocrystal, a polymorphic small agrochemical, a highly flexible polymorphic drug candidate, and a polymorphic morpholine salt. In this first of two parts focusing on structure generation methods, many crystal structure prediction (CSP) methods performed well for the small but flexible agrochemical compound, successfully reproducing the experimentally observed crystal structures, while few groups were successful for the systems of higher complexity. A powder X-ray diffraction (PXRD) assisted exercise demonstrated the use of CSP in successfully determining a crystal structure from a low-quality PXRD pattern. The use of CSP in the prediction of likely cocrystal stoichiometry was also explored, demonstrating multiple possible approaches. Crystallographic disorder emerged as an important theme throughout the test as both a challenge for analysis and a major achievement where two groups blindly predicted the existence of disorder for the first time. Additionally, large-scale comparisons of the sets of predicted crystal structures also showed that some methods yield sets that largely contain the same crystal structures.

Chemistry↗
DOE OSTI2024

The seventh blind test of crystal structure prediction: structure ranking methods

A seventh blind test of crystal structure prediction has been organized by the Cambridge Crystallographic Data Centre. The results are presented in two parts, with this second part focusing on methods for ranking crystal structures in order of stability. The exercise involved standardized sets of structures seeded from a range of structure generation methods. Participants from 22 groups applied several periodic DFT-D methods, machine learned potentials, force fields derived from empirical data or quantum chemical calculations, and various combinations of the above. In addition, one non-energy-based scoring function was used. Results showed that periodic DFT-D methods overall agreed with experimental data within expected error margins, while one machine learned model, applying system-specific AIMnet potentials, agreed with experiment in many cases demonstrating promise as an efficient alternative to DFT-based methods. For target XXXII, a consensus was reached across periodic DFT methods, with consistently high predicted energies of experimental forms relative to the global minimum (above 4 kJ mol −1 at both low and ambient temperatures) suggesting a more stable polymorph is likely not yet observed. The calculation of free energies at ambient temperatures offered improvement of predictions only in some cases (for targets XXVII and XXXI). Several avenues for future research have been suggested, highlighting the need for greater efficiency considering the vast amounts of resources utilized in many cases.

Chemistry↗
DOE OSTI2023

Lessons from commissioning and operations of the ICARUS cryogenic system at Fermilab

Results and lessons from three years of commissioning and operations of the cryogenic and purificationsystems of the ICARUS neutrino detector installed at the Fermilab are described. The detector uses liquid argon stored in two separate containers of about 275 m 3 each. The liquid argon must be kept in very stable thermal conditions, and the contamination of electronegative impurities must be consistently kept at small fractions of parts per billion. Since its fill in early 2020, the detector has been commissioned and then operated in neutrino beams at Fermilab for the search of sterile neutrinos and measurements of neutrino-argon cross sections. The results of operating the cryogenic and purification systems and lessons learned, including challenges in reaching the design electron lifetime in argon bath, operating and servicing liquid nitrogen and argon circulation pumps, argon condensers and purifiers, are described. Plans for future operations and list of recommendations are presented.

43 PARTICLE ACCELERATORS↗