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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Myriad Mapping of nanoscale minerals reveals calcium carbonate hemihydrate in forming nacre and coral biominerals

Abstract Calcium carbonate (CaCO 3 ) is abundant on Earth, is a major component of marine biominerals and thus of sedimentary and metamorphic rocks and it plays a major role in the global carbon cycle by storing atmospheric CO 2 into solid biominerals. Six crystalline polymorphs of CaCO 3 are known—3 anhydrous: calcite, aragonite, vaterite, and 3 hydrated: ikaite (CaCO 3 ·6H 2 O), monohydrocalcite (CaCO 3 ·1H 2 O, MHC), and calcium carbonate hemihydrate (CaCO 3 ·½H 2 O, CCHH). CCHH was recently discovered and characterized, but exclusively as a synthetic material, not as a naturally occurring mineral. Here, analyzing 200 million spectra with Myriad Mapping (MM) of nanoscale mineral phases, we find CCHH and MHC, along with amorphous precursors, on freshly deposited coral skeleton and nacre surfaces, but not on sea urchin spines. Thus, biomineralization pathways are more complex and diverse than previously understood, opening new questions on isotopes and climate. Crystalline precursors are more accessible than amorphous ones to other spectroscopies and diffraction, in natural and bio-inspired materials.

58 GEOSCIENCES↗
DOE OSTI2024

Electrothermal mineralization of per- and polyfluoroalkyl substances for soil remediation

Abstract Per- and polyfluoroalkyl substances (PFAS) are persistent and bioaccumulative pollutants that can easily accumulate in soil, posing a threat to environment and human health. Current PFAS degradation processes often suffer from low efficiency, high energy and water consumption, or lack of generality. Here, we develop a rapid electrothermal mineralization (REM) process to remediate PFAS-contaminated soil. With environmentally compatible biochar as the conductive additive, the soil temperature increases to >1000 °C within seconds by current pulse input, converting PFAS to calcium fluoride with inherent calcium compounds in soil. This process is applicable for remediating various PFAS contaminants in soil, with high removal efficiencies ( >99%) and mineralization ratios ( >90%). While retaining soil particle size, composition, water infiltration rate, and cation exchange capacity, REM facilitates an increase of exchangeable nutrient supply and arthropod survival in soil, rendering it superior to the time-consuming calcination approach that severely degrades soil properties. REM is scaled up to remediate soil at two kilograms per batch and promising for large-scale, on-site soil remediation. Life-cycle assessment and techno-economic analysis demonstrate REM as an environmentally friendly and economic process, with a significant reduction of energy consumption, greenhouse gas emission, water consumption, and operation cost, when compared to existing soil remediation practices.

Science & Technology - Other Topics↗
DOE OSTI2020

Mineral Fabric as a Hidden Variable in Fracture Formation in Layered Media

Two longstanding goals in subsurface science are to induce fractures with a desired geometry and to adaptively control the interstitial geometry of existing fractures in response to changing subsurface conditions. Here, we demonstrate that microscopic mineral fabric and structure interact with macroscopic strain fields to generate emergent meso-scale geometries of induced fractures. These geometries define preferential directions of flow. Using additively manufactured rock, we demonstrate that highly conductive flow paths can be formed in tensile fractures by creating corrugated surfaces. Generation, suppression and enhancement of corrugations depend on the relative orientation between mineral fabric and layering. These insights into the role of micro-scale structure on macro-scale flow provide a new method for designing subsurface strategies to maximize potential production or to inhibit flow.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The effect of differential mineral shrinkage on crack formation and network geometry

Rock, concrete, and other engineered materials are often composed of several minerals that change volumetrically in response to variations in the moisture content of the local environment. Such differential shrinkage is caused by varying shrinkage rates between mineral compositions during dehydration. Using both 3D X-ray imaging of geo-architected samples and peridynamic (PD) numerical simulations, we show that the spatial distribution of the clay affects the crack network geometry with distributed clay particles yielding the most complex crack networks and percent damage (99.56%), along with a 60% reduction in material strength. We also demonstrate that crack formation, growth, coalescence, and distribution during dehydration, are controlled by the differential shrinkage rates between a highly shrinkable clay and a homogeneous mortar matrix. Sensitivity tests performed with the PD models show a clay shrinkage parameter of 0.4 yields considerable damage, and reductions in the parameter can result in a significant reduction in fracturing and an increase in material strength. Additionally, isolated clay inclusions induced localized fracturing predominantly due to debonding between the clay and matrix. These insights indicate differential shrinkage is a source of potential failure in natural and engineered barriers used to sequester anthropogenic waste.

58 GEOSCIENCES↗
DOE OSTI2022

Ab initio molecular dynamics free energy study of enhanced copper (II) dimerization on mineral surfaces

Understanding the adsorption of isolated metal cations from water on to mineral surfaces is critical for toxic waste retention and cleanup in the environment. Heterogeneous nucleation of metal oxyhydroxides and other minerals on material surfaces is key to crystal growth and dissolution. The link connecting these two areas, namely cation dimerization and polymerization, is far less understood. In this work we apply ab initio molecular dynamics calculations to examine the coordination structure of hydroxide-bridged Cu(II) dimers, and the free energy changes associated with Cu(II) dimerization on silica surfaces. The dimer dissociation pathway involves sequential breaking of two Cu 2+ -OH – bonds, yielding three local minima in the free energy profiles associated with 0-2 OH – bridges between the metal cations, and requires the design of a (to our knowledge) novel reaction coordinate for the simulations. Cu(II) adsorbed on silica surfaces are found to exhibit stronger tendency towards dimerization than when residing in water. Cluster-plus-implicit-solvent methods yield incorrect trends if OH – hydration is not correctly depicted. The predicted free energy landscapes are consistent with fast equilibrium times (seconds) among adsorbed structures, and favor Cu 2+ dimer formation on silica surfaces over monomer adsorption.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Deep anoxic aquifers could act as sinks for uranium through microbial-assisted mineral trapping

Uptake of uranium (U) by secondary minerals, such as carbonates and iron (Fe)-sulfides, that occur ubiquitously on Earth, may be substantial in deep anoxic environments compared to surficial settings due to different environment-specific conditions. Yet, knowledge of U reductive removal pathways and related fractionation between 238 U and 235 U isotopes in deep anoxic groundwater systems remain elusive. Here we show bacteria-driven degradation of organic constituents that influences formation of sulfidic species facilitating reduction of geochemically mobile U(VI) with subsequent trapping of U(IV) by calcite and Fe-sulfides. The isotopic signatures recorded for U and Ca in fracture water and calcite samples provide additional insights on U(VI) reduction behaviour and calcite growth rate. The removal efficiency of U from groundwater reaching 75% in borehole sections in fractured granite, and selective U accumulation in secondary minerals in exceedingly U-deficient groundwater shows the potential of these widespread mineralogical sinks for U in deep anoxic environments.

36 MATERIALS SCIENCE↗
DOE OSTI2025

U redox state tracked in mineralized hydrothermal carbonate with implications for U-Pb geochronology

U-Pb carbonate geochronology can directly constrain the timing and rates of important geological processes. However, the mechanisms and controls on U incorporation, distribution, and retention in carbonate minerals remain unclear, limiting geological interpretations. Here X-ray absorption spectroscopy (µXAS) and in-situ U-Pb carbonate geochronology are combined to temporally track U distribution and redox state in a porphyry-epithermal system. In this setting, multiple generations of carbonate minerals record fluid conditions and processes which control the solubility and deposition of metals, including U. This novel approach provides the first evidence of both oxidized UO 2 2+ and reduced U 4+ species in temporally distinct generations of carbonate within a single sample. Preservation of two different U oxidation states during discrete precipitation events requires U retentivity within older domains, demonstrating that the U-Pb carbonate geochronometer is robust under hydrothermal conditions. Furthermore, crystal zones with abundant fluid/vapour inclusions linked to boiling processes coincide with relatively high levels of U and favourable U/Pb. Targeting carbonate domains with these textures may therefore increase success in U-Pb geochronology. U-Pb carbonate dating combined with µXAS can track the temporal evolution of processes critical for metal deposition in long-lived and multistage hydrothermal-magmatic ore deposit settings.

58 GEOSCIENCES↗
DOE OSTI2025

Carbon mineralization pathways in interfacial adsorbed water nanofilms

Carbon mineralization in humidified carbon dioxide offers a promising route to mitigate anthropogenic emissions in a world stressed by water security. Despite its technological importance, our understanding of carbonation in water-poor environments lags, as traditional dissolution-precipitation pathways struggle to explain the adsorbed water nanofilm-mediated reactivity. Here, we utilize in operando X-ray diffraction (XRD) and advanced molecular simulations to investigate nanoconfined reactions driving forsterite carbonation, the magnesium-rich olivine. By examining magnesium ion dissolution and transport in atomistic simulations of the forsterite-water-carbon dioxide interface and comparing these with the in operando XRD activation energies, we identify both processes as rate-limiting at saturation. Our simulations reveal a mechanistic view of interfacial carbonation, where dissolution and precipitation are mediated by anomalous quasi two-dimensional diffusion. The transport process involves intermittent diffusive hopping in the desorbed state, separated by crawling events that are spatially short but temporally long. This understanding transcends carbon mineralization, with implications for understanding the transport of contaminants in geosystems, the design of multifunctional materials, water desalination, and molecular recognition systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Structural water in amorphous carbonate minerals: ab initio molecular dynamics simulations of X-ray pair distribution experiments

Water is known to play a controlling role in directing mineralization pathways and stabilizing metastable amorphous intermediates in hydrous carbonate mineral MCO 3 ·nH 2 O systems, where M 2+ is a divalent metal cation. Despite this recognition, the nature of the controls on crystallization is poorly understood, largely owing to the difficulty in characterizing the dynamically disordered structures of amorphous intermediates at the atomic scale. Here, we present a series of atomistic models, derived from ab initio molecular dynamics simulation, across a range of experimentally relevant cations (M = Ca, Mg, Sr) and hydration levels (0 ≤ n ≤ 2). Theoretical simulations of the dependence of the X-ray pair distribution function on the hydration level n show good agreement with available experimental data and thus provide further evidence for a lack of significant nanoscale structure in amorphous carbonates. Upon dehydration, the metal coordination number does not change significantly, but the relative extent of water dissociation increases, indicating that a thermodynamic driving force exists for water dissociation to accompany dehydration. Mg strongly favors monodentate conformation of carbonate ligands and shows a marked preference to exchange monodentate carbonate O for water O upon hydration, whereas Ca and Sr exchange mono- and bidentate carbonate ligands with comparable frequency. Finally, water forms an extensive hydrogen bond network among both water and carbonate groups that exhibits frequent proton transfers for all three cations considered suggesting that proton mobility is likely predominantly due to water dissociation and proton transfer reactions rather than molecular water diffusion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Biomimetic mineralization of positively charged silica nanoparticles templated by thermoresponsive protein micelles: applications to electrostatic assembly of hierarchical and composite superstructures

High information content building blocks offer a path toward the construction of precision materials by supporting the organization and reconfiguration of organic and inorganic components through engineered functions. Here, we combine thermoresponsiveness with biomimetic mineralization by fusing the Car9 silica-binding dodecapeptide to the C-terminus of the (VPGVG) 54 elastin-like polypeptide (ELP). Using small angle X-ray scattering, we show that the short Car9 cationic block is sufficient to promote the conversion of disordered unimers into 30 nm micelles comprising about 150 proteins, 5 °C above the transition temperature of the ELP. While both species catalyze self-limiting silica precipitation, micelles template the mineralization of highly monodisperse (62 nm) nanoparticles, while unimers yield larger polydisperse species. Strikingly, and unlike traditional synthetic silica, these particles exhibit a positive surface charge, likely due to cationic Car9 sidechains projecting from their surface. Capitalizing on the high monodispersity and positive charge of the micelle-templated products, we use smaller silica and gold particles bearing a native negative charge to create a variety of superstructures via electrostatic co-assembly. Furthermore, this simple biomimetic route to positively charged silica eliminates the need for multiple precursors or surface modifications and enables the rapid creation of single-material and composite architectures in which components of different sizes or compositions are well dispersed and integrated.

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

Alkaline mineral residues from pulp mills as a sustainable and economical alternative to lime fertilizers

Lime is typically comprised of calcium carbonate (CaCO 3 ) or calcium magnesium carbonate (CaMg(CO 3 ) 2 ) and is needed to maintain a proper pH in agriculture and forestry soils, but it represents a major cost to growers and results in significant greenhouse gas emissions due to the mining, crushing, and transport required. There is a need to identify existing sources of alkaline mineral wastes and assess their potential as sustainable and cost-effective alternatives to lime. Dregs and grits (DGs) are highly alkaline mineral residues from biomass pulp mills that form during the recovery of pulping chemicals and are mostly comprised of CaCO 3 . For the first time, we assess the efficacy of industrially sourced DGs on 22 acidic soils across the Southeastern United States that are currently used in either agriculture or forestry operations. The application of DGs was found on average to result in the same soil pH response as calcite over multiple soil incubations (0 day to 120 days). An analysis of the carbon content of the soils after the incubation revealed that soils incubated with DGs experienced a statistically significant increase in soil carbon relative to control soils and those incubated with CaCO 3 . The generation and application of DGs emits 0.35 tonnes of CO 2 for every tonne of DGs, which compares favorably to the 0.86 tonnes of CO 2 for every tonne of agricultural lime generated and $85 per tonne lime reported in the literature. DGs prove to be a sustainable and economical substitute for agricultural lime in the acidic soils of the Southeastern United States.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Clear as mud redefined: Tunable transparent mineral scaffolds for visualizing microbial processes below ground

Microbes inhabiting complex porous microenvironments in sediments and aquifers catalyze reactions that are critical to global biogeochemical cycles and ecosystem health. However, the opacity and complexity of porous sediment and rock matrices have considerably hindered the study of microbial processes occurring within these habitats. Here, we generated microbially compatible, optically transparent mineral scaffolds to visualize and investigate microbial colonization and activities occurring in these environments, in laboratory settings and in situ. Using inexpensive synthetic cryolite mineral, we produced optically transparent scaffolds mimicking the complex 3D structure of sediments and rocks by adapting a suspension-based, freeze-casting technique commonly used in materials science. Fine-tuning of parameters, such as freezing rate and choice of solvent, provided full control of pore size and architecture. The combined effects of scaffold porosity and structure on the movement of microbe-sized particles, tested using velocity tracking of fluorescent beads, showed diverse yet reproducible behaviors. The scaffolds we produced are compatible with epifluorescence microscopy, allowing the fluorescence-based identification of colonizing microbes by DNA-based staining and fluorescence in situ hybridization (FISH) to depths of 100 µm. Additionally, Raman spectroscopy analysis indicates minimal background signal in regions used for measuring deuterium and 13 C enrichment in microorganisms, highlighting the potential to directly couple D 2 O or 13 C stable isotope probing and Raman-FISH for quantifying microbial activity at the single-cell level. To demonstrate the relevance of cryolite scaffolds for environmental field studies, we visualized their colonization by diverse microorganisms within rhizosphere sediments of a coastal seagrass plant using epifluorescence microscopy. The tool presented here enables highly resolved, spatially explicit, and multimodal investigations into the distribution, activities, and interactions of underground microbes typically obscured within opaque geological materials until now.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Bacterial community dynamics explain carbon mineralization and assimilation in soils of different land-use history

Soil dwelling microorganisms are key players in the terrestrial carbon cycle, driving both the degradation and stabilization of soil organic matter. Bacterial community structure and function vary with respect to land use; yet the ecological drivers of this variation remain poorly described and difficult to predict. For this work, we conducted a multi-substrate DNA-stable isotope probing experiment across cropland, old-field, and forest habitats to link carbon mineralization dynamics with the dynamics of bacterial growth and carbon assimilation. We tracked the movement of 13 C derived from five distinct carbon sources as it was assimilated into bacterial DNA over time. We show that carbon mineralization, community composition, and carbon assimilation dynamics all differed with respect to land use. We also show that microbial community dynamics affect carbon assimilation dynamics and are associated with soil DNA content. Soil DNA yield is easy to measure and may be useful in predicting microbial community dynamics linked to soil carbon cycling. Soil dwelling microorganisms are key players in the terrestrial carbon cycle, driving both the degradation and stabilization of soil organic matter. Microbial communities vary with respect to land use, but we still have an incomplete understanding of how variation in community structure links to variation in community function. DNA stable isotope probing (DNA-SIP) is a high-resolution method that can identify specific microbial taxa that assimilate carbon in situ. We conducted a large-scale multi-substrate DNA-SIP experiment to explore differences in bacterial activity across land-use regimes. We show that microbial community dynamics vary with land use, that these dynamics are linked to soil carbon cycling, and that they are associated with easily measured soil properties.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Wildfire‐Induced Losses of Soil Particulate and Mineral‐Associated Organic Carbon Persist for Over 4 Years in a Chaparral Ecosystem

ABSTRACT Wildfires can lower soil carbon (C) stocks directly through combustion, but also indirectly during post‐fire recovery if microbial C demands outpace photosynthetic C inputs. However, how much C is respired by soil microorganisms post‐fire may depend on wildfire effects on particulate organic carbon (POC; mostly plant material accessible to microbes) and/or mineral‐associated organic carbon (MAOC; considered C protected by minerals from decomposers), meaning assessment of wildfire impacts on these pools is necessary to predict microbial decomposition rates and, thus, the fate of soil C. Here, we measured POC, MAOC, pyrogenic organic matter C, plant cover, extracellular enzyme activity (EEA), and microbial community abundance and composition 17 days, and 1, 3, and 4 years after the Holy Fire burned 94 km 2 of fire‐adapted chaparral. The wildfire immediately decreased POC by 50% (from 51 ± 21 to 26 ± 6 g C kg −1 ) and MAOC by 33% (from 9.3 ± 0.9 to 6.3 ± 0.9 g C kg −1 ), consistent with MAOC being less vulnerable to loss than POC. POC decreased by another 38% 1 year post‐fire, consistent with increases in microbial abundance and EEA suggesting increased microbial decomposition. Between 1 and 4 years after the fire, cover of the dominant shrub (Arctostaphylos glandulosa) increased from 3.9% ± 1.6% to 16% ± 5.4% (compared to 58% ± 4.6% in unburned plots), marking the end of net soil C losses. Still, soil C did not increase between 1 and 4 years post‐fire, suggesting plant C inputs did not outpace microbial respiration, a finding consistent with isotopically heavier C from microorganisms raising bulk soil δ 13 C values. As global changes favor increases in wildfire frequency and severity, C losses via combustion and decomposition may outpace plant C inputs during the first 4 years post‐fire in chaparral, slowing the replenishment of soil C stocks.

Biodiversity & Conservation↗
DOE OSTI2022

Synthesis of mesoporous silica using a mineral silica source

Abstract Mesoporous silica has been applied in catalysis, separations, and drug delivery. It has generally been made using organosilicon precursors such as tetraethyl orthosilicate. For sustainability, it is necessary to find readily accessible mineral sources for making mesoporous silica. In this work, we demonstrate the successful synthesis of mesoporous silica with 10 nm average pore size using the mineral forsterite (Mg 2 SiO 4 ) as a silica source, providing a potentially cheaper and more Earth‐friendly route to making technologically important porous silica materials. Pure forsterite was synthesized by a solid‐state chemistry route at 1000°C and underwent dissolution–reprecipitation in aqueous hydrochloric acid containing the soft template surfactant, Pluronic P123. Variations of initial reaction pH (−0.2 to 0.6), reaction time (12–24 h), reaction temperature (50 to 90°C), and silica precursor (forsterite and fumed silica) were performed. The mesoporous silica aged at 70°C for 24 h had the highest porosity, with a surface area of 735 m 2 /g and a pore volume of 1.4 ml/g, comparable to mesoporous silica made using conventional starting materials. This novel geomimetic synthesis route supports the possibility of analogous formation of structured (mesoporous or zeolitic) silica in nature under abiotic or prebiotic conditions.

Materials Science↗
DOE OSTI2024

Nutri‐cereal tissue‐specific transcriptome atlas during development: Functional integration of gene expression to identify mineral uptake pathways in little millet ( Panicum sumatrense )

SUMMARY Little millet (Panicum sumatrenseRoth ex Roem. & Schult.) is an essential minor millet of southeast Asia and Africa's temperate and subtropical regions. The plant is stress‐tolerant, has a short life cycle, and has a mineral‐rich nutritional profile associated with unique health benefits. We report the developmental gene expression atlas of little millet (genotype JK‐8) from ten tissues representing different stages of its life cycle, starting from seed germination and vegetative growth to panicle maturation. The developmental transcriptome atlas led to the identification of 342 827 transcripts. The BUSCO analysis and comparison with the transcriptomes of related species confirm that this study presents high‐quality, in‐depth coverage of the little millet transcriptome. In addition, the eFP browser generated here has a user‐friendly interface, allowing interactive visualizations of tissue‐specific gene expression. Using these data, we identified transcripts, the orthologs of which inArabidopsisand rice are involved in nutrient acquisition, transport, and response pathways. The comparative analysis of the expression levels of these transcripts holds great potential for enhancing the mineral content in crops, particularly zinc and iron, to address the issue of “hidden hunger” and to attain nutritional security, making it a valuable asset for translational research.

Plant Sciences↗
DOE OSTI2025

Soil carbon formation is promoted by saturation deficit and existing mineral-associated carbon, not by microbial carbon-use efficiency

Mineral-associated organic carbon (MAOC) is the largest terrestrial pool of organic carbon, yet controls on its formation remain unresolved. Existing MAOC is thought to preclude additional C storage on minerals, but this perspective is difficult to reconcile with observations that MAOC stacks in multilayers, suggesting that existing MAOC could promote greater C retention. Here, in a manipulative experiment using 118 soils from 15 agricultural sites across the United States, we show that MAOC formation is promoted by both existing MAOC and its counterpart—MAOC saturation deficit. The positive effect of existing MAOC on the formation of new MAOC persists after accounting for soil physicochemical properties that covary with MAOC. In contrast with current theory, we found that MAOC formation was not clearly influenced by microbial carbon-use efficiency (CUE). Our findings demonstrate that existing MAOC and saturation deficit, not microbial CUE, are key to determining new MAOC formation in agricultural soils.

King, Alison E. [Colorado State Univ., Fort Collin↗
DOE OSTI2021

Discovery of davemaoite, CaSiO 3 -perovskite, as a mineral from the lower mantle

Calcium silicate perovskite, CaSiO 3 , is arguably the most geochemically important phase in the lower mantle, because it concentrates elements that are incompatible in the upper mantle, including the heat-generating elements thorium and uranium, which have half-lives longer than the geologic history of Earth. We report CaSiO 3 -perovskite as an approved mineral (IMA2020-012a) with the name davemaoite. The natural specimen of davemaoite proves the existence of compositional heterogeneity within the lower mantle. Furthermore, our observations indicate that davemaoite also hosts potassium in addition to uranium and thorium in its structure. Hence, the regional and global abundances of davemaoite influence the heat budget of the deep mantle, where the mineral is thermodynamically stable.

58 GEOSCIENCES↗