Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Geochemical Modelling”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 523 records · Page 29

Geochemical Insights Into Volcanic and Lithospheric Evolution of Mars

Introduction: The Martian lithosphere plays a pivotal role in volcanic processes, altering surface features, climate shifts, and the planet's early habitability. Crucially, the rigid lithosphere significantly influences Mars' long-term thermal conditions. Studying various geological eons’ volcanic compositions unveils how the lithosphere has evolved, even though understanding the early Noachian volcanic chemistry remains challenging due to weathering and resurfacing. In this study, newly discovered Noachian volcanic terranes[1-2] along with Hesperian and Amazonian volcanic terranes[3] are considered(Figure 1), to infer the evolution of the Martian lithosphere. Figure 1:Mars topographic map derived from MOLA-HRSC data [4] highlights the study regions including the Noachian volcanic terranes, Arabia Terra (AT), Thaumasia Minor (TM), and the Southwest Margin of Icaria Planum (SWIP)[5].Additionally, the Hesperian volcanic terranes such as Syrtis Major (SM), Hesperia Planum (HP), and, the Amazonian volcanic terranes encompass Elysium Mons (EM), Alba Patera (AP), and Olympus Mons (OM) are marked. Methods and Datasets: We use the most recent elemental mass fraction maps derived from gamma spectroscopy data from the Mars Odyssey 2001mission [6]to ascertain the bulk composition of the Martian landscape. Utilizing the updated geochemical provinces dataset of Mars[7], we consider bulk chemistry variations within our study regions. The maps, at a resolution of 50×50, encompass elements like Al, Ca, Fe, Si, K, Th, H2O, Cl, and S, detected through Gamma-Ray Spectroscopy (GRS) with decimeter scale depth sensitivity[6].Additional major and minor elements like Mg, Na, Ti, P, and Mn, using mass balance methods [8]serve as inputs for melting and crystallization simulations. We employ the pMELTS model with FMQ-3to FMQ oxygen fugacity to estimate the Pressure(P)and melting degree(F)in various eons of volcanic terranes. We have also used conventional thermobarometric calculations to determine their formation P-T conditions, using silica activity and olivine-melt Mg-exchange thermometry[9-10]. Results: Chemical Composition of Studied Volcanic Terranes: To assess formation conditions, we have investigated if GRS-measured compositions signify primary igneous processes by evaluating weathering through the Chemical Index of Alteration (CIA), K/Th ratios, and ternary plots for aqueous alteration. Consistent K/Th ratios and low CIA (<50) across volcanic regions suggest minimal large-scale weathering, affirming well-preserved igneous material extending at decimeter depths. In addition, the calculated bulk compositions align with Martian mantle equilibrium, confirming studied volcanic terranes-Arabia Terra, Thaumasia Minor, and SWIP -as primary or less altered compositions, reinforcing their representativeness at a regional GRS scale on Mars. We have also estimated the bulk compositions of Hesperian and Amazonian volcanic terranes shown in Figure 1. All volcanic terranes represent the primary or minimally altered composition. Temporal Evolution of Martian Volcanic Terranes: Our results show P-T conditions ranging from 1.3-1.6 GPa and 1350-1390°C for Noachian terranes, while Hesperian volcanic terranes vary from 1.6-1.7 GPa and 1370-1395°C, and Amazonian volcanic terranes range between 1.9-2.8 GPa and 1380-1415°C. Our analyses correspond to lithospheric thicknesses/ depth of melting for Noachian which ranges from110-135 km, 120-235 km for Hesperian terranes, and 160-235 km for Amazonian terranes. Partial melting percentages (F) range from 8-12% for Noachian, 10-11% for Hesperian, and 10-12% for Amazonian. We have also calculated mantle potential temperatures (Tp) to show variations across epochs(Figure 2). Heat flux estimation shows variations from 51-65 mW/m2 for Noachian, 38-45 mW/m2for Hesperian, and 27-39 mW/m2for Amazonian terranes, implying temporal changes in lithospheric thickness and heat flow. Comparison of Noachian volcanic terranes with Hesperian and Amazonian reveals variations in lithospheric thickness and heat flux, indicating potential implications for Martian surface conditions, including volcanic activity, climate evolution, and early habitability. Figure 2: P-T diagram displays formation conditions of studied Martian volcanic regions using GRS data, alongside Noachian-age surface basalt samples from Gusev, Gale, and Jezero. Dashed lines represent Martian mantle potential temperatures, calculated by adding the latent heat of fusion to the equilibrium temperature at which melt and solid mantle coexist and subtracting the Martian adiabatic gradient corresponding to the depth of melt. The solid line shows the Martian mantle solidus [11].Discussion& Implication: The study explores Martian volcanic activity across eons. Uniform lithospheric thickness from the Noachian to Hesperian eons suggests persistent weak plumes until Hesperian, influencing heat flow variations. Noachian's high heat flux, likely due to concentrated radioactive elements, shows spatial heterogeneity, indicating early Mars' differentiated mantle. Volcanic outgassing plays avital role in the formation of the Martian climate, likely sustained water on the surface, influencing warm-wet or cold-dry conditions. Hesperian's favorable lithospheric heat flow (45 mW/m2) supports extended water existence, resembling Earth's conditions. Whereas, Amazonian's diminished heat flux (25 mW/m2) corresponds to water loss and arid climate. Hesperian's similar lithospheric thickness to mid-Noachian implies prolonged water retention, influencing climate and potential for astrobiological research, expanding perspectives for future Martian missions. Future work: As volcanism was active throughout its history. The emergence of Mars' extensive volcanic regions, known as large igneous provinces, which are linked to intermittent volcanic activity driven by mantle plumes, poses challenges to understanding the scale and persistence of these phenomena in Martian convection models. Therefore, understanding the regional-scale changes in eruptive processes within Martian volcanic provinces over time remains unclear and crucial for deciphering the evolution of the Martian interior without Earth-like plate tectonics. We will continue this work with petrological and thermoelastic analyses to study the compositional and spatiotemporal evolution of the Elysium Volcanic Province.

A Rani↗

Platinum group elements in a 3.5 Ga nickel-iron occurrence - Possible evidence of a deep mantle origin

This paper reports the results of new field observations and the geochemical analyses for the area of the Bon Accord (BA) (the Kaapvaal craton, South Africa) Ni-Fe deposit, with particular consideration given to the trace element, platinum-group element, and isotopic (Pb, Nd, and Os) compositions. On the basis of these data, an interpretation of BA is suggested, according to which the BA deposit is a siderophile-rich heterogeneity remaining in the deep mantle after a process of incomplete core formation. The implications of such a model for the study of core-mantle segregation and the geochemistry of the lowermost mantle are discussed.

Tredoux, Marian↗

Phase Equilibria of a S- and C-Poor Lunar Core

The composition of the lunar core can have a large impact on its thermal evolution, possible early dynamo creation, and physical state. Geochemical measurements have placed better constraints on the S and C content of the lunar mantle. In this study we have carried out phase equilibrium studies of geochemically plausible S- and C-poor lunar core compositions in the Fe-Ni-S-C system, and apply them to the early history of the Moon. We chose two bulk core compositions, with differing S and C content based on geochemical analyses of S and C trapped melts in Apollo samples, and on the partitioning of S and C between metal and silicate. This approach allowed calculation of core S and C contents - 90% Fe, 9% Ni, 0.5% C, and 0.375% S by weight; a second composition contained 1% each of S and C. Experiments were carried out from 1473K to 1973K and 1 GPa to 5 GPa, in piston cylinder and multi- anvil apparatuses. Combination of the thermal model of with our results, shows that a solid inner core (and therefore initiation of a dynamo) may have been possible in the earliest history of the Moon (approximately 4.2 Ga ago), in agreement with. Thus a volatile poor lunar core may explain the thermal and magnetic history of the Moon.

Righter, K.↗

Understanding drivers of oil and gas well integrity issues in the greater wattenberg area of Colorado

Well integrity is critically important to maintain to minimize the environmental impacts of oil and gas development and other subsurface energy operations. The Wattenberg Field of Colorado—a top producing field with >40,000 wells—has one of the most robust publicly reported well integrity programs in the country. Here, in this study, we analyzed annular pressure and annular-fluid geochemical test results collected from Wattenberg wells through the end of 2019 to characterize the frequency and spatial variability of integrity issues in the field and understand their drivers. Estimated frequencies of integrity issues among tested wells were 8.2-17.1% between 1955 and 2019 and 6.1-11.4% in 2019 alone. The frequency of integrity issues was nearly four times greater in wells located above the Longmont Wrench Fault Zone. Potential drivers of integrity issues were identified using ensemble decision tree models trained with a broad set of relevant information. Models show that well integrity issues are spatially clustered on regional and sub-regional scales and suggest the relatively high frequency of integrity issues observed is likely attributed to geologic factors. These findings are valuable for regulatory agencies and operators seeking to inform well integrity monitoring, plugging, and emissions reduction efforts and design future subsurface energy projects.

03 NATURAL GAS↗

Influence of Heat Flow from the Planetary Interior on Surface Habitability

an primordial and/or radiogenic heat flow from a rocky planet’s interior help maintain a surface environment amenable to life?On rocky Earth-like planets with shallow oceans (≤5 km depth) that are on the outer edge of the habitable zone, the additional energy provided might make the difference between a world supporting regional habitat space and a world uninhabitable by any known life-form. To test this hypothesis, we introduce heat flux from the planetary interior as a forcing to the NASA/GISSROCKE-3D exoplanet GCM, and explore whether it can enhance the habitability of marginal terrestrial rocky planets (e.g.,paleo Earth in a “snowball” climate state).GCM simulations of modern Earth have not included geothermal heat flux as a climate forcing, as it is more than an order of magnitude less than the 2.9 W/m heating caused by anthropogenic greenhouse gases [Flanner, GRL 2009]. Modern Earth measurements in the oceans [Downes et al., GRL 2019] and results from ocean GCMs [Barnes et al., Ocean Model. 2017]suggest that localized higher heat flux can have measurable thermodynamic and dynamic impacts, such as weakening deep ocean stratification and increased poleward ocean heat transports. A similar result with ROCKE-3D would be important, since our snowball Earth simulations without heat flux produce features like ocean stratification that should have hampered the survival of life. We have created a set of spatially variable geothermal heat fluxes at varying horizontal resolutions based on modern Earth heat flow patterns [Davies, Geochem. Geophys. Geosys. 2013] to test the sensitivity of the ROCKE-3D GCM initially in a modern Earth context. Preliminary results show that even modest heat fluxes have a measurable impact on deep ocean temperatures (upto +0.9°C locally) and that this heat can be transported at depth along ocean circulation paths. Estimates of heat flux impacts on vertical ocean mixing and surface ocean conditions require long simulations at the higher spatial resolutions needed to express heat flow at the scale of most ocean ridges. Ongoing simulations are focused on testing the impacts of horizontal resolution and flux scaling on surface environments, especially for “snowball” climate scenarios.

Heat flow↗

Soil pH Buffering Capacity, Geochemical Characterization, and Soil Water Retention for Arctic Soils of Seward Peninsula and Utqiagvik, Alaska, 2013-2019

This dataset provides pH titration data and soil pH buffering capacities of 21 Arctic soils that were collected between 2013-2019. Geochemical data including soil organic carbon, carbon:nitrogen ratio, initial pH, and gravimetric water content are also reported. Additional measurements of cation exchange capacity and soil water retention (dry range) are presented for selected soils. A script, developed in R, is also included for a simple biogeochemical simulation that incorporates soil pH buffering capacity. This dataset contains 7 csv files and one R script.The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research.The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska.Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗

Lunar and Planetary Science XXXV: Mars Volcanology and Tectonics

Reports from the session, "Mars Volcanology and Tectonics" include:Martian Shield Volcanoes; Estimating the Rheology of Basaltic Lava Flows; A Model for Variable Levee Formation Rates in an Active Lava Flow; Deflections in Lava Flow Directions Relative to Topography in the Tharsis Region: Indicators of Post-Flow Tectonic Motion; Fractal Variation with Changing Line Length: A Potential Problem for Planetary Lava Flow Identification; Burfellshraun:A Terrestrial Analogue to Recent Volcanism on Mars; Lava Domes of the Arcadia Region of Mars; Comparison of Plains Volcanism in the Tempe Terra Region of Mars to the Eastern Snake River Plains, Idaho with Implications for Geochemical Constraints; Vent Geology of Low-Shield Volcanoes from the Central Snake River Plain, Idaho: Lessons for Mars and the Moon; Field and Geochemical Study of Table Legs Butte and Quaking Aspen Butte, Eastern Snake River Plain, Idaho: An Analog to the Morphology of Small Shield Volcanoes on Mars; Variability in Morphology and Thermophysical Properties of Pitted Cones in Acidalia Planitia and Cydonia Mensae; A Volcano Composed of Light-colored Layered Deposits on the Floor of Valles Marineris; Analysis of Alba Patera Flows: A Comparison of Similarities and Differences Geomorphologic Studies of a Very Long Lava Flow in Tharsis, Mars; Radar Backscatter Characteristics of Basaltic Flow Fields: Results for Mauna Ulu, Kilauea Volcano, Hawaii;and Preliminary Lava Tube-fed Flow Abundance Mapping on Olympus Mons.

Source record↗

Contributions of anoxic microsites to soil carbon protection across soil textures

Anoxic microsites, zones of oxygen depletion in otherwise oxic soils, may slow soil C turnover. However, the abundance of anoxic microsites and their contribution to soil C protection is yet undefined. In this study, we determine the contribution of anoxic microsites to soil C protection in soils of three distinct textures (clay loam, loam, sandy loam) across a range of soil moistures. We examined the influence of soil oxygen supply by increasing oxygen content in the incubation atmosphere (oxygen enrichment) and through disaggregation. We attributed increases in CO 2 efflux to the aeration of anoxic microsites. The contribution of anoxic microsites to soil C protection increased with decreasing clay content. Clay loam CO 2 efflux was relatively unaffected by aeration. Moderately moist, loam soils had CO 2 effluxes that did not increase with oxygen enrichment but increased by 375% upon disaggregation. Sandy loam soil CO 2 efflux increased by 50–75% with oxygen enrichment and 250% with disaggregation. Geochemical and microbial data reveal that anoxic microsite abundance also increased with decreasing clay content. The proportion of acid extractable Fe present as Fe(II) increased with decreasing clay content, and methanogens were more abundant in loam and sandy loam soils. Our results suggest that oxygen demand, rather than supply, can regulate anoxic microsite formation and that anoxic protection of soil C can be diminished through physical disruption of soil structure. Our findings further illustrate that anoxic microsites should be included in conceptual models of soil C protection to avoid soil C loss and improve predictions of soil C response to disturbance.

58 GEOSCIENCES↗

Germanium Enrichments in Sedimentary Rocks in Gale Crater, Mars: Constraining the Timing of Alteration and Character of the Protolith

Rocks enriched in Ge have been discovered in Gale Crater, Mars, by the Alpha-particle X-ray spectrometer (APXS) on the Mars Science Lab (MSL) rover, Curiosity. The Ge concentrations in Gale Crater (commonly >50 ppm) are remarkably high in comparison to Earth, where Ge ranges from 0.5-4.0 ppm in igneous rocks and 0.2-3.3 ppm in siliciclastic sediment. Primary meteoritic input is not likely the source of high Ge because Ge/Ni in chondrites (approx.0.003) and irons (<0.04) is lower than in Gale rocks (0.08-0.2). Earth studies show Ge is a useful geochemical tracer because it is coherent with Si during magmatic processes and Ge/Si varies less than 20% in basalts. Ge and Si fractionate during soil/regolith weathering, with Ge preferentially sequestered in clays. Ge is also concentrated in Cu- and Zn-rich hydrothermal sulfide deposits and Fe- and Mnrich oxide deposits. Other fluid-mobile elements (K, Zn, Cl, Br, S) are also enriched at Gale and further constrain aqueous alteration processes. Here, we interpret the sediment alteration history and present a possible model for Ge enrichments at Gale involving fluid alteration of the protolith.

Berger, J. A.↗

Pennsylvania Department of Environmental Protection (PA DEP) 26r Detailed Produced Water Compositions (version 1.0)

A database of geochemical compositions of aqueous species in produced water reported to the PA DEP. Samples were collected between mid-2012 to early-2020. Data from publicly-available PA DEP 26r reports were scraped from pdf files and cumulated into tabular spreadsheet format for >1000 produced water streams from Marcellus wells in Pennsylvania. In addition to providing the original values, the NETL NEWTS team has reformatted the dataset to allow sample streams to be easily copied into OLI Studio and Geochemist WorkBench (GWB) software for modeling the geochemistry and the recovery of critical minerals, such as lithium, from these produced water streams. In addition, a version of the dataset has been included with predictions for some missing values in the original dataset using machine learning techniques within CoDaRT software, a public ML software developed by the Nation Energy Technology Laboratory. We have made the Input into CoDaRT and one example output from CoDaRT available in this dataset.

Aqueous Chemistry↗

The contribution of Alaskan, Siberian, and Canadian coastal polynas to the cold halocline layer of the Arctic Ocean

Numerous Arctic Ocean circulation and geochemical studies suggest that ice growth in polynyas over the Alaskan, Siberian, and Canadian continental shelves is a source of cold, saline water which contributes to the maintenance of the Arctic Ocean halocline. The purpose of this study is to estimate for the 1978-1987 winters the contributions of Arctic coastal polynyas to the cold halocline layer of the Arctic Ocean. The study uses a combination of satellite, oceanographic, and weather data to calculate the brine fluxes from the polynyas; then an oceanic box model is used to calculate their contributions to the cold halocline layer of the Arctic Ocean. This study complements and corrects a previous study of dense water production by coastal polynyas in the Barents, Kara, and Laptev Seas.

Cavalieri, Donald J.↗

Abundances and Distributions of Volatile Elements (Na, S, Cl, K) Within Lunar Volcanic Glass Spheres

This research developed and applied high-precision analytical methods (electron microprobe) to determine the major- and minor-element abundances (Si, Ti, A], Cr, Fe, Mn, Mg, Ca, Na, K) in three suites of Apollo 14 volcanic green glasses. Since the precision of these data was a factor of 5-10 better than previously published results, the data provided the strongest constraints yet achieved on the geochemical processes that operated at depths less than 400 kilometers inside the Moon. The results of this work were submitted to the 29th Lunar and Planetary Science Conference, formed the basis for a Master's Thesis, and were published in the top-tier geochemical journal. Additional high-precision data on the trace abundances of sodium (Na), sulfur (S), and potassium (K) in the Apollo 17 volcanic orange glasses (74220) were also acquired during this grant-period. These data show diffusion profiles within individual 200-micron diameter, glass spherules that were apparently generated during the fire-fountain eruption of this magma in the presence of a transient vapor phase. Although these results have not yet been published, publication is planned in 2001 after additional numerical modeling has been completed. This work has also catalyzed on-going collaborative work with Professor Timothy Grove (MIT) to analyze and understand the origin of the Apollo 15 volcanic green glasses. That work will be completed for publication in 2001.

Delano, John W.↗

Collapse of the Late Proterozoic ecosystem

Evidence accumulated over the past two decades is now sufficient to permit an initial quantitative assessment of the patterns of biotic diversity and extinction that occurred during Proterozoic time. Because of limitations in both the quality and quantity of data currently available, however, generalizations thus derived must be regarded as tentative. Nevertheless, read literally, available palaeontological data appear to indicate that the global ecosystem experienced a gradual but massive collapse between 1 000 Ma and the beginning of the Phanerozoic, a supposition consistent with other lines of geological and geochemical evidence. A possible forcing agent for such a collapse appears to have been a decrease in ambient levels of carbon dioxide and a resultant decrease in average global temperature, photosynthetic efficiency, and primary productivity.

NASA Discipline Exobiology↗

Ground-Truthing: Exploratory Borehole Characterization and Modeling to Verify and Expand Techno-Economic Evaluation of Earth Source Heat at Cornell U

This report documents the successful completion of DOE award DE-EE0009255: Ground- Truthing: Exploratory Borehole Characterization and Modeling to Verify and Expand Techno- Economic Evaluation of Earth Source Heat at Cornell University . Cornell University is evaluating the technical and economic feasibility of using deep direct-use (DDU) geothermal energy, referred to locally as Earth Source Heat (ESH), to serve as a renewable energy source for campus heating. To meet this objective, Cornell drilled an approximately 3-kilometer-deep exploratory borehole: the Cornell University Borehole Observatory (CUBO), or ESH-1. The team conducted an extensive suite of geophysical, hydrologic, thermal, mechanical, and geochemical measurements to evaluate subsurface conditions and geothermal development potential. This report summarizes the well drilling and testing tasks, findings, and conclusions.

15 GEOTHERMAL ENERGY↗

Os-186 and Os-187 Enrichments and High-He-3/He-4 sources in the Earth's Mantle: Evidence from Icelandic Picrites

Picrites from the neovolcanic zones in Iceland display a range in Os-187/Os-188O from 0.1297 to 0.1381 ((gamma)Os = 0.0 to 6.5) and uniform Os-186/Os-188 of 0.1198375+/-32 (2 (sigma)). The value for Os-186/Os-188 is within uncertainty of the present-day value for the primitive upper mantle of 0.1198398+/-16. These Os isotope systematics are best explained by ancient recycled crust or melt enrichment in the mantle source region. If so, then the coupled enrichments displayed in Os-186/Os-188 and Os-187/Os-188 from lavas of other plume systems must result from an independent process, the most viable candidate at present remains core-mantle interaction. While some plumes with high He-3/He-4, such as Hawaii, appear to have been subjected to detectable addition of Os (and possibly He) from the outer core, others such as Iceland do not. A positive correlation between Os-187/Os-188 and He-3/He-4 from 9.6 to 19 RA in Iceland picrites is best modeled as mixtures of 500 Ma or older ancient recycled crust mixed with primitive mantle, creating a hybrid source region that subsequently mixes with the convecting MORB mantle during ascent and melting. This multistage mechanism to explain these isotope systematics is consistent with ancient recycled crust juxtaposed with more primitive, relatively He-rich mantle, in convective isolation from the upper mantle, most likely in the lowermost mantle. This is inconsistent with models that propose random mixing between heterogeneities in the convecting upper mantle as a mechanism to explain the observed isotopic variation in oceanic lavas or models that produce a high He-3/He-4 signature in melt depleted and strongly outgassed, He-poor mantle. Instead these systematics require a deep mantle source to explain the 3He/4He signature in Iceland lavas. The He-3/He-4 of lavas derived from the Iceland plume changed over time, from a maximum of 50 RA at 60 Ma, to approximately 25-27 RA at present. The changes are coupled with distinct compositional gaps between the different aged lavas when H-3/He-4 is plotted versus various geochemical parameters such as Nd-143/Nd-144 and La/Sm. These relationships can be interpreted as an increase in the proportion of ancient recycled crust in the upwelling plume over this time period.

Brandon, Alan D.↗

Accurate Force Field for Carbon Dioxide–Silica Interactions Based on Density Functional Theory

Fluid–silica interfaces are ubiquitous in chemistry, occurring in both natural geochemical environments and practical applications ranging from separations to catalysis. Simulations of these interfaces have been, and continue to be, a significant avenue for understanding their behavior. A constraining factor, however, is the availability of accurate force fields. Most simulations use traditional “mixing rules” to determine nonbonded dispersion interactions, an approach that has not been critically examined. Here, in this study, we present Lennard-Jones parameters for the interaction of carbon dioxide with silica interfaces that are optimized to reproduce density functional theory (DFT)-based binding energies. The modeling is based on the recently developed silica-DDEC force field, whose atomic charges are consistent with DFT calculations. Standard mixing rules are found to predict weaker CO 2 binding to silica than that obtained from DFT, an effect corrected by the optimized parameters given here. This behavior extends to other silica force fields (Clayff and Gulmen-Thompson), and the present Lennard-Jones parameters improve their performance as well. The effects of improved Lennard-Jones parameters on the structural and dynamical properties of condensed CO 2 in silica slit pores are also examined.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Constraints on hydrothermal heat flux through the oceanic lithosphere from global heat flow

A significant discrepancy exists between the heat flow measured at the seafloor and the higher values predicted by thermal models of the cooling lithosphere. This discrepancy is generally interpreted as indicating that the upper oceanic crust is cooled significantly by hydrothermal circulation. The magnitude of this heat flow discrepancy is the primary datum used to estimate the volume of hydrothermal flow, and the variation in the discrepancy with lithospheric age is the primary constraint on how the hydrothermal flux is divided between near-ridge and off-ridge environments. The resulting estimates are important for investigation of both the thermal structure of the lithosphere and the chemistry of the oceans. We reevaluate the magnitude and age variation of the discrepancy using a global heat flow data set substantially larger than in earlier studies, and the GDHI (Global Depth and Heat Flow) model that better predicts the heat flow. We estimate that of the predicted global oceanic heat flux of 32 x 10(exp 12) W, 34% (11 x 10(exp 12) W) occurs by hydrothermal flow. Approximately 30% of the hydrothermal heat flux occurs in crust younger than 1 Ma, so the majority of this flux is off-ridge. These hydrothermal heat flux estimates are upper bounds, because heat flow measurements require sediment at the site and so are made preferentially at topographic lows, where heat flow may be depressed. Because the water temperature for the near-ridge flow exceeds that for the off-ridge flow, the near-ridge water flow will be even a smaller fraction of the total water flow. As a result, in estimating fluxes from geochemical data, use of the high water temperatures appropriate for the ridge axis may significantly overestimate the heat flux for an assumed water flux or underestimate the water flux for an assumed heat flux. Our data also permit improved estimates of the 'sealing' age, defined as the age where the observed heat flow approximately equals that predicted, suggesting that hydrothermal heat transfer has largely ceased. Although earlier studies suggested major differences in sealing ages for different ocean basins, we find that the sealing ages for the Atlantic, Pacific, and Indian oceans are similar and consistent with the sealing age for the entire data set, 65 +/- 10 Ma. The previous inference of a young (approximately 20 Ma) sealing age for the Pacific appears to have biased downward several previous estimates of the global hydrothermal flux. The heat flow data also provide indirect evidence for the mechanism by which the hydrothermal heat flux becomes small, which has often been ascribed to isolation of the igneous crust from seawater due to the hydraulic conductivity of the intervening sediment. We find, however, that even the least sedimented sites show the systematic increase of the ratio of observed to predicted heat flow with age, although the more sedimented sites have a younger sealing age. Moreover, the heat flow discrepancy persists at heavily sedimented sites until approximately 50 Ma. It thus appears that approximately 100-200 m of sediment is neither necessary nor sufficient to stop hydrothermal heat transfer. We therefore conclude that the age of the crust is the primary control on the fraction of heat transported by hydrothermal flow and that sediment thickness has a lesser effect. This inference is consistent with models in which hydrothermal flow decreases with age due to reduced crustal porosity and hence permeability.

Stein, Carol A.↗

Pennsylvania Department of Environmental Protection (PA DEP) 26r Detailed Produced Water Compositions (version 2.0)

A database of geochemical compositions of aqueous species in produced water reported to the PA Department of Environmental Protection (PA DEP). Samples were collected between late-2010 to late-2024. Data from publicly available PA DEP 26r reports were scraped from pdf files and cumulated into tabular spreadsheet format for >3,000 produced water streams from Marcellus Shale wells in Pennsylvania. In addition to providing the original values, the NETL NEWTS team has reformatted the dataset to allow sample streams to be easily copied into OLI Studio and Geochemist WorkBench (GWB) software for modeling the geochemistry and the recovery of critical minerals, such as lithium, from these produced water streams. ***This dataset is an updated version of the PA DEP 26r Detailed Produced Water Compositions (version 1.0) dataset, providing expanded spatial and temporal coverage.***

Aqueous Chemistry↗