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

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Unraveling Hydrogen Induced Geochemical Reaction Mechanisms through Coupled Geochemical Modeling and Machine Learning

Underground hydrogen storage (UHS) provides a promising large-scale, long-term energy storage solution. A reasonable recovery of stored hydrogen is critical for a successful storage scheme. However, in subsurface reservoirs hydrogen is subject to active geochemical reactions that might result in hydrogen loss. In this study, we implemented a geochemical modeling approach coupled with an unsupervised machine learning technique called non-negative matrix factorization (NMF) to unravel the complex brine-rock-H 2 geochemical processes responsible for hydrogen losses, with particular focus on sulfate reduction reactions. NMF is applied to modeled mineral evolution and fluid component profiles to retrieve profiles that can be interpreted to more easily assess competing processes. NMF decouples simulated competing equilibrium reactions. This facilitates separation of overlapping reaction profiles from redox processes, dissolution fronts, and secondary precipitation while considering the effects of simulation parameters such as salinity, temperature, and total H 2 pressure. NMF successfully discriminates these competing effects in nonlinear ways, allowing robust interpretation. In addition, NMF reveals subtle coupled mineral associations and reaction fronts that are invisible to conventional model analysis. This integrated approach strengthens the conceptual understanding of complex nonlinear hydrogen-brine-rock interactions and advances geochemical research on UHS systems to resolve complexities in modeled geochemical systems without the need for direct experiments or prior knowledge. Furthermore, this study highlights the efficacy of combining geochemical modeling with machine learning techniques to enhance the interpretability of the intricate geochemical simulation output through deciphering the overlapping reaction path that cannot be achieved only using conventional analysis of geochemical models alone.

08 HYDROGEN↗
NASA NTRS1997

Hydrothermal hydration of Martian crust: illustration via geochemical model calculations

If hydrothermal Systems existed on Mars, hydration of crustal rocks may have had the potential to affect the water budget of the planet. We have conducted geochemical model calculations to investigate the relative roles of host rock composition, temperature, water-to-rock ratio, and initial fluid oxygen fugacity on the mineralogy of hydrothermal alteration assemblages, as well as the effectiveness of alteration to store water in the crust as hydrous minerals. In order to place calculations for Mars in perspective, models of hydrothermal alteration of three genetically related Icelandic volcanics (a basalt, andesite, and rhyolite) are presented, together with results for compositions based on SNC meteorite samples (Shergotty and Chassigny). Temperatures from 150 degrees C to 250 degrees C, water-to-rock ratios from 0.1 to 1000, and two initial fluid oxygen fugacities are considered in the models. Model results for water-to-rock ratios less than 10 are emphasized because they are likely to be more applicable to Mars. In accord with studies of low-grade alteration of terrestrial rocks, we find that the major controls on hydrous mineral production are host rock composition and temperature. Over the range of conditions considered, the alteration of Shergotty shows the greatest potential for storing water as hydrous minerals, and the alteration of Icelandic rhyolite has the lowest potential.

NASA Discipline Exobiology↗
NASA NTRS1995

A geochemical model for the formation of hydrothermal carbonates on Mars

It is often argued that substantially more carbon dioxide and water were degassed from the martian interior than can be found at present in the atmosphere, polar caps and regolith. Calculations have shown that atmospheric escape cannot account for all of the missing volatiles. Suggestions that carbon dioxide is stored as marine or lacustrine deposits, are challenged by Earth-based and spacecraft remote-sensing data. Moreover, recent modelling of the martian atmosphere suggests that rainfall or open bodies of water are in any case unlikely to have persisted for extended periods of time. Hydrothermal carbonates therefore provide a possible solution to this dilemma. Using an accessible terrestrial system (Iceland) as a guide to the underlying processes, and a host rock composition inferred from the least-altered martian meteorite, we present a geochemical model for the formation of carbonates in possible martian hydrothermal systems. Our results suggest that an extensive reservoir of carbonate minerals--equivalent to an atmospheric pressure of carbon dioxide of at least one bar--could have been sequestered beneath the surface by widespread hydrothermal activity in the martian past.

NASA Discipline Exobiology↗
NASA NTRS1980

Equilibrium geochemical modeling of a seasonal thermal energy storage aquifer field test

A geochemical mathematical modeling study designed to investigate the well plugging problems encountered at the Auburn University experimental field tests is summarized. The results, primarily of qualitative interest, include: (1) loss of injectivity was probably due to a combination of native particulate plugging and clay swelling and dispersion; (2) fluid-fluid incompatibilities, hydrothermal reactions, and oxidation reactions were of insignificant magnitude or too slow to have contributed markedly to the plugging; and (3) the potential for and contributions from temperature-induced dissolved gas solubility reductions, capillary boundary layer viscosity increases, and microstructural deformation cannot be deconvolved from the available data.

Stottlemyre, J. S.↗
DOE OSTI2023

Geochemical Modeling Using OLI Systems Mixed Solvent Electrolyte Model in Support of the Waste Isolation Pilot Plant

Aqueous electrolyte thermodynamic models were developed for synthetic Salado (GWB) and Castile (ERDA-6) brines to inform the experimental design and to facilitate laboratory data interpretation in geochemical studies supporting disposal in the Waste Isolation Pilot Plant (WIPP). The thermodynamic models, which include the relevant vapor-liquid-solid equilibria for the oxidation-reduction conditions of interest, enable computation of system parameters such as activity-based pH, E h [vs. standard hydrogen electrode (SHE)], ionic strength, total dissolved solids, and solution density; the chemical speciation of all phases; saturation tendencies for thermodynamically feasible solids; and changes in brine chemistry because of the addition of H 2 (g), argon, MgO, Fe(0), and other waste form components. The impacts of oxidation-reduction potential (ORP) and pH on aqueous speciation and dominant solid phases were also assessed with the aid of real-solution Pourbaix diagrams for key elements of interest. In addition to the OLI modeling results, limited measurement data for pH and ORP standards are provided, analyzed, and discussed.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1979

A global geochemical model for the evolution of the mantle

It is proposed that the upper mantle transition region, 220 to 670 km, is composed of eclogite which has been derived from primitive mantle by about 20 percent partial melting and that this is the source and sink of oceanic crust. The remainder of the upper mantle is garnet peridotite which is the source of continental basalts and hotspot magmas. This region is enriched in incompatible elements by hydrous and CO2 rich metasomatic fluids which have depleted the underlying layers in the L.I.L. elements and L.R.E.E. The volatiles make this a low-velocity, high attenuation, low viscosity region. The eclogite layer is internally heated and its controls the convection pattern in the upper mantle. Plate tectonics is intermittent. The continental thermal anomaly at a depth of 150-220 km triggers kimberlite and carbonatite activity, alkali and flood basalt volcanism, vertical tectonics and continental breakup. Hot spots remain active after the continents leave and build the oceanic islands. Mantle plumes rise from a depth of about 220 km. Midocean ridge basalts rise from the depleted layer below this depth. Material from this layer can also be displaced upwards by subducted oceanic lithosphere to form back-arc basins.

Anderson, D. L.↗
NASA NTRS2007

The Aqueous Alteration of CR Chondrites: Experiments and Geochemical Modeling

CR carbonaceous chondrites are of major interest since they contain some of the most primitive organic matter known. However, aqueous alteration has more or less overprinted their original features in a way that needs to be assessed. This study was initiated by comparing the mineralogy and modal abundances of the most altered CR1 chondrite, GRO 95577, to a less altered CR2. Calculated element distributions imply that GRO 95577 may result from aqueous alteration of Renazzo by an isochemical process on their parent asteroid, whose mineralogical composition was estimated ( Unaltered CR shown included table).

Perronnet, M.↗
NASA NTRS1992

A carbonate-silicate aqueous geochemical cycle model for Mars

A model for the carbonate-silicate geochemical cycle of an early, wet Mars is under development. The results of this study will be used to constrain models of the geochemical history of Mars and the likely mineralogy of its present surface. Although Mars today is a cold, dry planet, it may once have been much warmer and wetter. Values of total outgassed CO2 from several to about 10 bars are consistent with present knowledge (Pollack et al. 1987), and this amount of CO2 implies an amount of water outgassed at least equal to an equivalent depth of 500-1000 meters (Carr 1986). Pollack et al. (1987), in addition, estimate that a thick CO2 atmosphere may have existed for an extended period of time, perhaps as long as a billion years. The greenhouse effect of such an atmosphere would permit the presence of liquid water on the surface, most likely in the form of a shallow sea in the lowest regions of the planet, such as the northern plains (Schaefer 1990). The treatment of geochemical cycles as complex kinetic chemical reactions has been undertaken for terrestrial systems in recent years with much success (Lasaga 1980, 1981; Berner et al. 1983; Lasaga et al. 1985). Although the Martian system is vastly less well understood, and hence less well-constrained, it is also a much simpler system, due to the lack of biogenic reactions that make the terrestrial system so complex. It should be possible, therefore, to use the same techniques to model the Martian system as have been used for terrestrial systems, and to produce useful results. A diagram of the carbonate-silicate cycle for Mars (simplified from the terrestrial system) is given.

Schaefer, M. W.↗
NASA NTRS1976

Chronology of the early lunar crust

The Rb-Sr systematics of lunar 'anorthositic' rocks was studied in an effort to understand the evolution of the lunar crust. The contamination by KREEP of the anorthositic crust is corrected using chemical mixing models; cumulate geochemical models are used to establish the chronology of the early lunar crust; a method is presented to derive an estimate of the Rb/Sr ratio of the moon. A mathematical model for the Rb-Sr evolution of the lunar crust that includes mare basalt genesis is presented.

Schonfeld, E.↗
NASA NTRS2024

Revision 1: Characterizing Basalt-Atmosphere Interactions on Venus: A Review of Thermodynamic and Experimental Results

The surface of Venus is in contact with a hot (~470° C), high pressure (92 bars), and caustic (CO 2 with S, but little H 2 O) atmosphere, which should cause progressive alteration of the crust in the form of sulfate and iron-oxide coatings; however, the exact rate of alteration and mineral species are not well constrained. Different experimental approaches, each with its own limitations, are currently being used to constrain mineralogy and alteration rate. One note is that no experimental approach has been able to fully replicate the necessary conditions and sustain them for a significant length of time. Further, geochemical modeling studies can also constrain surface alteration mineralogy, again with different assumptions and limitations. Here we review recent geochemical modeling and experimental studies to constrain the state of the art for alteration mineralogy, rate of alteration, open questions about the surface mineralogy of Venus, and what can be constrained before the fleet of missions arrive later this decade. Combining the new results confirm that basalt on the surface of Venus should react quickly and form coatings of sulfates and iron-oxides; however, the mineralogy and rate of alteration is dependent on physical properties of the protolith (including bulk composition, mineralogy, and crystallinity), as well as atmospheric composition, and surface temperature. Importantly, the geochemically modelling results show that the mineralogy is largely controlled by atmospheric oxygen fugacity, which is not well constrained for the near surface environment on Venus. Therefore, alteration experiments run over a range of oxygen and sulfur fugacities are needed across a wide range of Venus analog materials with varying mineralogy and crystallinity.

Justin Filiberto↗
NASA NTRS2002

Emergence of RNA and Early Life; Experimental Modeling and Geochemical Constraints

Support from this grant continues to fund our research on two related problems. One involves attempts to model the abiotic formation of simple source compounds for functional biomolecules, their concentration from dilute state in the hydrosphere and in several cases surface induced reactions to form precursor monomers for bioactive end products. The second area is a search for the earliest traces of life on Earth and the early environments on Earth and Mars. For this purpose we have analyzed the isotopic compositions of carbon and nitrogen in graphitic residues that have been thought to represent the remains of microorganisms. The results of these studies have been presented in a number of publication, listed as references.

Arrhenius, Gustaf↗
NASA NTRS2013

Does Aspartic Acid Racemization Constrain the Depth Limit of the Subsurface Biosphere?

Previous studies of the subsurface biosphere have deduced average cellular doubling times of hundreds to thousands of years based upon geochemical models. We have directly constrained the in situ average cellular protein turnover or doubling times for metabolically active micro-organisms based on cellular amino acid abundances, D/L values of cellular aspartic acid, and the in vivo aspartic acid racemization rate. Application of this method to planktonic microbial communities collected from deep fractures in South Africa yielded maximum cellular amino acid turnover times of approximately 89 years for 1 km depth and 27 C and 1-2 years for 3 km depth and 54 C. The latter turnover times are much shorter than previously estimated cellular turnover times based upon geochemical arguments. The aspartic acid racemization rate at higher temperatures yields cellular protein doubling times that are consistent with the survival times of hyperthermophilic strains and predicts that at temperatures of 85 C, cells must replace proteins every couple of days to maintain enzymatic activity. Such a high maintenance requirement may be the principal limit on the abundance of living micro-organisms in the deep, hot subsurface biosphere, as well as a potential limit on their activity. The measurement of the D/L of aspartic acid in biological samples is a potentially powerful tool for deep, fractured continental and oceanic crustal settings where geochemical models of carbon turnover times are poorly constrained. Experimental observations on the racemization rates of aspartic acid in living thermophiles and hyperthermophiles could test this hypothesis. The development of corrections for cell wall peptides and spores will be required, however, to improve the accuracy of these estimates for environmental samples.

cellular↗
DOE OSTI2024

UV-Vis spectrophotometric determination of rare earth elements (REE) speciation at near-neutral to alkaline pH. Part I: m-cresol purple properties from 25-75 °C and Er hydrolysis

The speciation and mobility of rare earth elements (REE) strongly depends on pH which controls the formation of charged aqueous hydroxyl species. The latter potentially play an important role in controlling heavy REE adsorption on clay minerals in near-neutral to alkaline waters such as in regolith-hosted REE mineral deposits. However, accurate REE hydrolysis constants are needed for developing geochemical models that can predict the role of these charged species in natural systems. Here, we develop a robust experimental UV-Vis spectrophotometric method using m-cresol purple to determine in situ pH from 25 to 75 °C. This method is used to derive the average ligand number and hydrolysis constants of erbium (Er) at 25 °C in aqueous solutions with low ionic strength (≤ 0.001 mol/L) at pH from ~7 to 9.5 and in the presence of Er concentrations from 0 to 0.057 mM. The average ligand number ranges between 1 and 3 indicating that Er(OH) 2+ , Er(OH) 2 + and Er(OH) 3 0 control speciation in the experiments. The logarithm of the Er hydrolysis constants (log*β n ° , n= 1 to 3) derived at infinite dilution for the reaction Er 3+ + nH 2 O = Er(OH) n 3-n + nH + are: *β 1 ° = –7.22 ± 0.10, *β 2 ° = –14.52 ± 0.08, *β 3 ° = –23.24 ± 0.04. Implementation of these experimental data into a geochemical model indicates that the Er(OH) 2 + and Er(OH) 3 0 species are both stable in a much wider pH range than previously predicted. Consequently, the positively charged REE hydroxyl complexes can potentially control the fractionation of light vs. heavy REE via adsorption as observed in the formation of certain regolith-hosted REE deposits.

58 GEOSCIENCES↗
DOE OSTI2024

Hydrothermal solubility of Dy hydroxide as a function of pH and stability of Dy hydroxyl aqueous complexes from 25 to 250 °C

The rare earth elements (REE) have important applications in green energy technologies. The formation of mineral deposits in geologic systems commonly involves hydrothermal fluids which can mobilize the REE. However, the REE speciation is not well known as a function of pH. The thermodynamic properties of REE hydroxyl complexes used in geochemical models are based on the Helgeson-Kirkham-Flowers (HKF) equation of state parameters which were derived by extrapolation of low temperature experimental and estimated data. In this study, Dy hydroxide solubility experiments are combined with available literature data to improve these models from 25 to 250 °C and optimize the thermodynamic properties of Dy 3+ and Dy hydroxyl complexes using GEMSFITS. Batch-type solubility experiments were conducted from 150 to 250 °C and at saturated water vapor pressure in perchloric acid solutions with initial pH values of 2 to 5 in 0.5 pH unit increments. The measured solubility of Dy hydroxide is retrograde with temperature and decreases with pH. The logarithm of total dissolved Dy molality ranges from –2.3 to –5.3 at 150 °C (pH 4.7–5.5), from –2.4 to –5.6 at 200 °C (pH 3.9–5.1), and from –3.7 to –6.9 at 250 °C (pH of 3.4 and 5.0). The optimized standard partial molal Gibbs energies of formation (Δ f G° T ) derived for Dy 3+ and DyOH 2+ display a close to linear relationship with temperature, fitting with previous optimizations based on DyPO 4 solubility data in the literature. A comparison of the optimized ΔfG°T values for aqueous Dy species with predictions from available HKF parameters indicates significant differences ranging from +11 to –26 kJ/mol between 25 and 250 °C. The experimental fits are used to derive the Dy hydroxide solubility products (K s0 ) and formation constants for the hydrolysis of Dy (β n with n = 1 to 3; Dy 3+ + nOH – = DyOH n 3-n ) as a function of temperature. The optimization method presented yields accurate thermodynamic properties for the Dy 3+ aqua ions and the DyOH 2+ species at the acidic to mildly acidic pH studied whereas more experimental work is needed at near-neutral and alkaline conditions to better constrain the other hydroxyl complexes. Furthermore, the optimized thermodynamic data have a significant impact on geochemical modeling of the mobility and solubility of REE minerals in acidic hydrothermal fluids.

58 GEOSCIENCES↗
NASA NTRS1987

Mutual interactions of redox couples via electron exchange in silicate melts - Models for geochemical melt systems

The mutual interactions via electron exchange of redox couples in glass-forming melts were investigated both theoretically and experimentally. A thermodynamic approach for considering the mutual interactions leads to conclusion that the degree of mutual interaction in the melt should be proportional in part to the difference in relative reduction potentials of the interacting redox couples. Experimental studies verify this conclusion for numerous redox couples in several composition/temperature/oxygen fugacity regimes. Geochemical systems simultaneously possess many potentially multivalent elements; the stabilized redox states in the resulting magmas can be explained in part by mutual interactions and by redox buffering through the central Fe(III)- Fe(II) couples in the melts. The significance of these results for basaltic magmas of the earth, moon, and meteorites is addressed.

Schreiber, Henry D.↗
DOE OSTI2025

AquaMEND: Reconciling multiple impacts of salinization on soil carbon biogeochemistry

Soil salinization, exacerbated by climate change, poses a global threat to coastal ecosystem function and soil quality. Salinity influences carbon cycling through direct effects on microbial activity and indirect alterations to soil physicochemical properties including cation exchange, pH, and soil organic carbon availability. Current models inadequately represent these complexities, relying on linear reduction functions that overlook specific physicochemical changes induced by salinity. To address this gap, we propose an integrated model framework, AquaMEND, that combines microbial-explicit carbon decomposition and geochemical models. This model allows cation exchange and surface complexation processes to capture solute chemistry and nutrient availability in soils upon saltwater intrusion. Using response functions that capture salinity impacts on both salt-sensitive and salt-resistant microbial processes, AquaMEND simulates how the abiotic and biotic mechanisms work individually and collectively to regulate organic and inorganic pools and fluxes. Here, the parallel structure of aqueous and non-aqueous phases, together with microbial functions, result in a versatile model for solving dynamic coupling of organics, minerals and microbes under various environmental settings.

54 ENVIRONMENTAL SCIENCES↗