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At least 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Carbon Mineralization in Fractured Mafic and Ultramafic Rocks: A Review

Mineral carbon storage in mafic and ultramafic rock masses has the potential to be an effective and permanent mechanism to reduce anthropogenic CO 2 . Several successful pilot-scale projects have been carried out in basaltic rock (e.g., CarbFix, Wallula), demonstrating the potential for rapid CO 2 sequestration. However, these tests have been limited to the injection of small quantities of CO 2 . Thus, the longevity and feasibility of long-term, large-scale mineralization operations to store the levels of CO 2 needed to address the present climate crisis is unknown. Moreover, CO 2 mineralization in ultramafic rocks, which tend to be more reactive but less permeable, has not yet been quantified. In these systems, fractures are expected to play a crucial role in the flow and reaction of CO 2 within the rock mass and will influence the CO 2 storage potential of the system. Therefore, consideration of fractures is imperative to the prediction of CO 2 mineralization at a specific storage site. In this review, we highlight key takeaways, successes, and shortcomings of CO 2 mineralization pilot tests that have been completed and are currently underway. Laboratory experiments, directed toward understanding the complex geochemical and geomechanical reactions that occur during CO 2 mineralization in fractures, are also discussed. Experimental studies and their applicability to field sites are limited in time and scale. Many modeling techniques can be applied to bridge these limitations. We highlight current modeling advances and their potential applications for predicting CO 2 mineralization in mafic and ultramafic rocks.

25 ENERGY STORAGE↗
DOE OSTI2021

MFIX DEM Enhancement for Industry-Relevant Flows (Final Report)

The overall goal of this two-phase project is to implement performance improvements of the Multiphase Flow with Interphase Exchanges (MFIX) Discrete Element Model (DEM) code that enable a transformative shift for industrial use. Prior to this effort, the largest simulations performed using MFIX are O(10 7 ) particles. This falls short of the O(10 9 ) particle simulations that must be completed on a timescale of days or weeks (vs. months or years) to enable simulations with physically-relevant domain sizes to be incorporated into industrial design cycles within five years. This was accomplished by tailoring best-in-class practices to bear on the unique challenges posed by the MFIX-DEM algorithm and code base. Scientific simulations (e.g., in cosmology, turbulent combustion) routinely use massively parallel computing to update far more particles in short wall clock times. Results from Phase 1 (1.5 years in duration) indicated significant gains in speed were possible for a wide range of benchmark cases. Moreover, a survey sent to >35 companies indicates that the timing is ideal for such an enhanced tool, with >80% of the respondents indicating that DEM is already value-added or will be within the next 5 years, and >70% of the respondents indicating that improved speed is the top computational priority. In Phase 2 (3.5 years in duration), the two major barriers that hinder industry from effectively using multiphase Computational Fluid Dynamics (CFD) to cut costs and improve performance, namely computational overhead and confidence in predictions, continued to be addressed. Regarding the former, the results from Phase 1 to guide the effort, with enhancements focused on an improved time-stepping algorithm and particle sorting. Four target problems of 1 billion particles each and increasing complexity were identified: homogeneous cooling, tumbler with continuous particle size distribution, discharge from a rectangular hopper and a cylindrical riser. Each of these were successfully simulated for relevant time scales (on order of seconds) using less than 24 hours of wall clock time. These represent the first 1-billion particle DEM simulations performed with MFIX, namely using the MFIX-Exa code. This code is currently under development at NETL in collaboration with Lawrence Berkeley National Laboratory. Regarding the second barrier on predictive uncertainty, experiments from Phase 1 (interacting nozzles - hydrodynamics only) and Phase 2 (very small-scale segregation experiments) were used to demonstrate the ability of two simplified approaches to uncertainty quantification (UQ). By limiting the number of particles, UQ based on the simplified treatment was compared to standard UQ, which was shown to have much higher computational demands. Experiments were also performed on a pilot-scale stripper unit to provide validation data for future CFD-DEM simulations and UQ.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2026

Impact of the continuum on the γ decay of the lowest 2 + states in 14 C

The half-life, T 1/2 =14.6(33) fs, of the 7012-keV 2$^{+}_{1}$ state in 14 C was measured in an experiment employing the 9 Be( 6 Li,pγ) fusion-evaporation reaction and the GODDESS setup. The γ decay from the 2$^{+}_{2}$ near-threshold resonance, located 142 keV above the 8176-keV neutron-emission threshold, was also investigated. An upper limit of 4.0 × 10 –5 was established for the γ-decay branching ratio with respect to the neutron-decay channel. The B(E2) transition probabilities for these 2$^{+}_{1}$ and 2$^{+}_{2}$ states were compared to predictions from the Shell Model Embedded in the Continuum (SMEC). Significant modifications of these B(E2) probabilities, with respect to the standard shell model, are expected due to the coupling to the continuum. For calculations using the YSOX interaction, agreement was found for large negative values of V 0 , the coupling constant to the continuum. The central value V 0 = −645 MeV fm 3 results in a retardation by a factor ∼ 3.5 for the 2$^{+}_{1}$ → 0$^{+}_{1}$ transition, and an enhanced probability by a factor ∼ 2.5 for the γ-decay out of the 2$^{+}_{2}$ state. The latter factor reflects the effect of collectivization of the 2$^{+}_{2}$ excitation when the coupling to the continuum is taken into account.

14C↗
DOE OSTI2024

High-throughput approach for investigating interdiffusion in medium- and high-entropy alloys

Interdiffusion experiments are usually time-consuming and tedious since diffusion couples must be annealed at several temperatures for a long time. The efforts required to study interdiffusion in multicomponent alloys increase dramatically as multiple diffusion couples are required to cover broad composition ranges and determine the diffusivities of individual elements in different chemical environments. To circumvent this challenge, we present a high-throughput approach applicable to single-phase and compositionally complex alloys, which are assumed to approximate ideal solid solutions. Here, a simple diffusion-multiple experiment combined with a physically based kinetic model is proposed to efficiently determine the diffusion coefficients of the constituent elements in quaternary CrFeCoNi alloys. Compared with tracer diffusivities reported in the literature, the results, thus, obtained do not differ by more than a factor of 2 and were obtained from a single interdiffusion experiment. In contrast, the diffusivities simulated with commercial mobility and thermodynamic databases are strongly overestimated by a factor ranging from 1 to 16. Therefore, our approach enables high-throughput determination of diffusivities and can help in the design of alloys for high-temperature applications where diffusion plays a key role.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Tracking ion intercalation into layered Ti 3 C 2 MXene films across length scales

Enhancing the energy stored and power delivered by layered materials relies strongly on improved understanding of the intricate interplay of electrolyte ions, solvents, and electrode interactions as well as the role of confinement. Here we report a highly integrated study with multiscale theory/modelling and experiments to track the intercalation of aqueous Li + , Na + , K + , Cs + , and Mg 2+ ions into Ti 3 C 2 MXene. The integrated analysis of experiments assisted by theory/modelling allows for a deep understanding of energy storage processes highlighting the importance of the dynamics of cations, their positionings between MXene sheets, their effects on mechanical properties and capacitive energy storage. Computational simulations and operando calorimetry measurements prove the processes involving cation dehydration and H+ rehydration, showing a good correlation for heat variations between experiments and theory. Operando liquid AFM mapped energy dissipation of ions appears non-uniformly across the MXene surface, indicating heterogeneities of ions inside the MXene and confirming partially the ion behaviour obtained in theory. We directly demonstrate that the average distance between the cation and MXene surface follows a modified two-sided Helmholtz model when plotted versus the open circuit potential capacitance, revealing a different electrical double layer mechanism in confinement. This new fundamental understanding lays the foundation for improved functional devices utilizing electrodes and membranes made of two-dimensional materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Excited Rydberg states in MoSe 2 /WSe 2 heterostructures

The functional form of Coulomb interactions in the transition metal dichalcogenides (TDMs) and other van der Waals solids is critical to many of their unique properties, e.g. strongly-correlated electron states, superconductivity and emergent ferromagnetism. This paper presents measurements of key excitonic energy levels in MoSe 2 /WSe 2 heterostructures. These measurements are obtained from resonance Raman experiments on specific Raman peaks only observed at excited states of the excitons. This data is used to validate a model of the Coulomb potential in these structures which predicts the exciton energies to within ~5 meV. This model is used to determine the effect of heterostructure formation on the single-particle band gaps of the layers and will have a wide applicability in designing the next generation of more complex TDM structures.

Materials Science↗
DOE OSTI2024

Generating Buoyancy-Driven Convection in Membrane Distillation

Membrane distillation (MD) is a thermally-driven desalination process that can treat hypersaline brines. Considerable MD literature has focused on mitigating temperature and concentration polarization. This literature largely neglects that temperature and concentration polarization increase the feed density near the membrane. With gravity properly oriented, this increase in density could trigger buoyancy-driven convection and increase permeate production. Convection could also be strengthened by heating the feed channel wall opposite the membrane. To investigate that possibility, we perform a series of experiments using a plate-and-frame direct contact MD system with an active membrane area of 300 cm2 and a feed channel wall heated using a resistive heater. The experiments measure the average transmembrane permeate flux for two gravitational orientations, feed Reynolds numbers between 128 and 1128, and wall heat fluxes up to 12 kW/m2. The results confirm that with gravity properly oriented, wall-heating can trigger buoyancy-driven convection for a wide range of feed Reynolds numbers, and increase permeate production between roughly 20 and 130 %. We estimate, however, that at high Reynolds numbers (Re > 800), more than 70 % of the wall heat is carried out of the MD system by the feed flow, without contributing to permeate production. This suggests the need for longer membranes and heat recovery steps in any future practical implementation.

buoyancy-driven convection↗
DOE OSTI2023

Measurement of the 2 ν β β Decay Rate and Spectral Shape of Mo 100 from the CUPID-Mo Experiment

Neutrinoless double beta decay (0νββ) is a yet unobserved nuclear process that would demonstrate Lepton number violation, a clear evidence of beyond standard model physics. The process two neutrino double beta decay (2νββ) is allowed by the standard model and has been measured in numerous experiments. In this Letter, we report a measurement of 2νββ decay half-life of 100 Mo to the ground state of 100 Ru of [7.07±0.02(stat)±0.11(syst)]×10 18 yr by the CUPID-Mo experiment. With a relative precision of ±1.6% this is the most precise measurement to date of a 2νββ decay rate in 100 Mo. In addition, we constrain higher-order corrections to the spectral shape, which provides complementary nuclear structure information. We report a novel measurement of the shape factor ξ 3,1 =0.45±0.03(stat)±0.05(syst) based on a constraint on the ratio of higher-order terms from theory, which can be reliably calculated. This is compared to theoretical predictions for different nuclear models. Finally, we also extract the first value for the effective axial vector coupling constant obtained from a spectral shape study of 2νββ decay.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Beneficiation of Bastnaesite Ore with New Flotation Collector Ligands

Interest in Rare Earth Elements (REEs) has increased due to their distinct properties and new applications. China currently has a monopoly on rare earth production due to the lack of an economically viable process used outside of China. Bastnaesite, a rare earth fluorocarbonate, is one of the most common minerals containing REEs, which is mostly comprised of cerium and other light REEs. The objective of this research is to find a novel collector for the beneficiation of bastnaesite through froth flotation experiments to increase the grade and recovery of rare earth oxides while rejecting the major gangue minerals. Microflotation and rougher bench flotation studies were evaluated to find optimal collector(s) from 19 possible candidates. Collectors 2, 5, and 8 were the top performing collectors chosen from microflotation experiments. A design of experiment matrix was set up to evaluate the variables, variable interactions, and provide a reference matrix for future optimization studies. Collector 2 was assessed to be the optimal collector. A rougher flotation experiment produced a rare earth oxide grade and recovery of 41% and 78%, respectively with a 91.5% rejection of calcite. Collector 8 and 14 also showed promising results to replace fatty acid. As such, this patent pending technology can serve to provide a pathway for efficient domestic REE production.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Flotation of Bastnaesite Ore Using Novel Collectors

Interest in rare earth elements (REEs) has increased due to their distinct properties and new applications. China currently has a monopoly on rare earth production due to the lack of an economically viable process used outside of China. Bastnaesite, a rare earth fluorocarbonate, is one of the most common minerals containing REEs, which is mostly comprised of cerium and other light REEs. The objective of this research is to find a novel collector for the beneficiation of bastnaesite through froth flotation experiments to increase the grade and recovery of rare earth oxides while rejecting the major gangue minerals. Microflotation and rougher bench flotation studies were evaluated to find optimal collector(s) from 19 possible candidates. Collector 2, 5, and 8 were the top performing collectors chosen from microflotation experiments. A design of experiment matrix was set up to evaluate the variables, variable interactions and provide a reverence matrix for future optimization studies. Collector 2 was assessed to be the optimal collector. A rougher flotation experiment produced a rare earth oxide grade and recovery of 41% and 78% respectively and a 91.5% rejection of calcite. Collector 8 and 14 also showed promising results in replace fatty acid.

Everly, Dylan↗
DOE OSTI2023

Thermohydraulic experiments on a supercritical carbon dioxide–air microtube heat exchanger

Heat exchangers are critical components in supercritical CO 2 Brayton cycles and provide necessary heat input, recovery, and dissipation. Tubular heat exchangers with unconventionally small tube sizes (tube diameters less than 5 mm) are promising components for supercritical CO 2 cycles and potentially provide excellent structural stability with wide scope of application. This paper provides essential design and fabrication guidelines for a compact shell-and-tube heat exchanger with microtubes (with an inner diameter equal to 1.75 mm). A heat exchanger test rig is used to evaluate the thermohydraulic performance of this heat exchanger with supercritical CO 2 and air as working fluids. Thermohydraulic data are reported for more than forty sets of experiments with varying Reynolds numbers for shell and tube flows. Critical performance metrics are calculated from the data and compared with predictions from a previously described numerical model. The average deviations between the experimental and model results fall within 10% for all critical metrics. This excellent agreement validates the numerical model for supercritical CO 2 heat exchanger optimization and scale-up.

42 ENGINEERING↗
DOE OSTI2022

Molecular Properties of Thorium Hydrides: Electron Affinities and Thermochemistry

In this work, high-level electronic structure calculations of the ground and low-lying energy electronic states for ThH x and ThH x – for x = 2–5 are reported and compared to available anion photoelectron detachment experiments. The adiabatic electron affinities (EAs) are predicted to be 0.82, 0.88, 0.51, and 2.36 eV for x = 2 to 5, respectively, at the Feller– Peterson–Dixon (FPD) level. The vertical detachment energies (VDEs) are predicted to be 0.84, 0.88, 0.81, and 4.38 eV for x = 2–5, respectively. The corresponding experimental VDEs are 0.871 eV for x = 2, 0.88 eV for x = 3, and 4.09 eV for x = 5. As for ThH, there is a significant spin–orbit (SO) correction for the EA of ThH 2 , and this correction decreases substantially for x > 2. The observed ThH 2 – photoelectron spectrum has many transitions as predicted at the CASPT2-SO level. The FPD bond dissociation energies (BDEs) increase from 67 to 75 kcal/mol for x = 2 to x = 4 at the FPD level. The BDE for ThH 5 is much lower as it is a complex of H 2 with ThH 3 . The hydride affinities for x = 2 to 4 are all comparable and near 70 kcal/mol. A natural bond orbital analysis is consistent with a significant Th + –H– ionic contribution to the Th–H bonds. There is very little participation of the 5f orbitals in the bonding and the valence electrons on the Th are dominated by 7s and 6d for the neutrals and anions except for ThH 2 – where there is a significant contribution from the 7p.

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

Radiocarbon Analyses Quantify Peat Carbon Losses With Increasing Temperature in a Whole Ecosystem Warming Experiment

Abstract Climate warming is expected to accelerate peatland degradation and release rates of carbon dioxide (CO 2 ) and methane (CH 4 ). Spruce and Peatlands Responses Under Changing Environments is an ecosystem‐scale climate manipulation experiment, designed to examine peatland ecosystem response to climate forcings. We examined whether heating up to +9 °C to 3 m‐deep in a peat bog over a 7‐year period led to higher C turnover and CO 2 and CH 4 emissions, by measuring 14 C of solid peat, dissolved organic carbon (DOC), CH 4 , and dissolved CO 2 (DIC). DOC, a major substrate for heterotrophic respiration, increased significantly with warming. There was no 7‐year trend in the DI 14 C of the ambient plots which remained similar to their DO 14 C. At +6.75 °C and +9 °C, the 14 C of DIC, a product of microbial respiration, initially resembled ambient plots but became more depleted over 7 years of warming. We attributed the shifts in DI 14 C to the increasing importance of solid phase peat as a substrate for microbial respiration and quantified this shift via the radiocarbon mass balance. The mass‐balance model revealed increases in peat‐supported respiration of the catotelm depths in heated plots over time and relative to ambient enclosures, from a baseline of 20%–25% in ambient enclosures, to 35%–40% in the heated plots. We find that warming stimulates microorganisms to respire ancient peat C, deposited under prior climate (cooler) conditions. This apparent destabilization of the large peat C reservoir has implications for peatland‐climate feedbacks especially if the balance of the peatland is tipped from net C sink to C source.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Two-step electroweak symmetry-breaking: theory meets experiment

We study the phenomenology of a hypercharge-zero SU(2) triplet scalar whose existence is motivated by two-step electroweak symmetry-breaking. We consider both the possibility that the triplets are stable and contribute to the dark matter density, or that they decay via mixing with the standard model Higgs boson. The former is constrained by disappearing charged track searches at the LHC and by dark matter direct detection experiments, while the latter is constrained by existing multilepton collider searches. We find that a two-step electroweak phase transition involving a stable triplet with a negative quadratic term is ruled out by direct detection searches, while an unstable triplet with a mass less than 230 GeV is excluded at 95% confidence level.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

CO 2 Uptake and Stability Enhancement in Vinyltrimethoxysilane‐Treated SBA‐15 Solid Amine‐Based Sorbents

Abstract Silica‐supported amine absorbents, including materials produced by tethering aminosilanes or infusion of poly(ethyleneimine), represent a promising class of materials for CO 2 capture applications, including direct air and point source capture. Various silica surface treatments and functionalization strategies are explored to enhance stability and CO 2 uptake in amine‐based solid sorbent systems. Here, the synthesis and characterization of novel vinyltrimethoxysilane‐treated Santa Barbara Amorphous‐15 (SBA‐15) supports and the corresponding enhancement in CO 2 uptake compared to various SBA‐15‐based control supports are presented. The relationship between CO 2 diffusion and amine efficiency in these systems is explored using a previously reported kinetic model. The synthesized materials are characterized with CO 2 and H 2 O isotherms, diffuse reflectance infrared Fourier transform spectroscopy, 1 H T 1 – T 2 relaxation correlation NMR, and rapid thermal cycling experiments. The novel support materials are shown to enable high amine efficiencies, approaching a fourfold improvement over standard SBA‐15‐supported amines, while simultaneously exhibiting excellent stability when cycled rapidly under humid conditions. As the poly(ethyleneimine) loadings are held constant across the various samples, enhancements in CO 2 uptake are attributed to differences in the way the poly(ethyleneimine) interacts with the support surface.

Vallace, Anthony↗
DOE OSTI2021

A density functional theory and neutron diffraction study of the ambient condition properties of sub-stoichiometric yttrium hydride

Several mechanical and thermophysical properties are required as a function of non-stoichiometry for the successful implementation of YH 2-x for nuclear reactor moderator applications. Density functional theory calculations, in combination with neutron diffraction experiments, were used to study the structural and mechanical properties of YH 2-x . Point defect analysis indicated H occupation primarily at the tetrahedral site within an fcc Y sub-lattice, confirming a fluorite YH 2 structure. The small positive formation energy for H vacancies under Y-rich conditions predicted that hypo-stoichiometry is accommodated by Y+YH 2 at ambient conditions and by H vacancies in the YH 2-x single phase that is relevant to high temperatures. Neutron diffraction studies were used to confirm both the occupation of H on tetrahedral sites and the near-stoichiometric composition of the hydride phase in the two-phase Y+YH 2 region of the phase diagram that dominates at room temperature. Energy minimized special-quasirandom-structures of H vacancies were used to calculate lattice parameters, elastic constants, and several other properties as a function of composition for the single phase YH 2-x . The lattice parameter of YH 2-x decreased by only 0.004 Å with increasing H/Y for the range 1.31 ≤ H / Y ≤ 2.0 indicating a negligible effect on lattice parameters due to vacancy formation. In the two-phase region, however, calculations predicted the density of z Y + ( 1 - z ) Y H 2 - x to increase with decreasing H/Y at lower temperatures due to the increased fraction of high-density Y metal. Additionally, for the high temperature single phase, decreasing H/Y reduced the density as a consequence of the lattice expansion associated with vacancy formation. All elastic constants and moduli increased with increasing hydrogen content in single-phase YH 2-x .

36 MATERIALS SCIENCE↗
DOE OSTI2025

The potential for New Mexico basalts to sequester CO2 with a focus on critical element mobility

This study investigates the potential for New Mexico basalts to serve as geologic CO₂ sequestration media through mineral carbonation. Batch-type experiments were conducted using crushed basalts from the Carrizozo and Taos regions at low PCO₂ (0.7–2 bar) and temperatures up to 40°C over 180 days. The experiments evaluated the kinetics of CO₂-water-rock interaction, cation release, and critical element mobility (Cu, Ni, Co, Zn). Solid and fluid samples were analyzed using SEM, EMPA, ICP-OES, and ICP-MS, and geochemical modeling was performed with GEM-Selektor and PHREEQC. Results indicated that up to 80% of the injected CO₂ was mineralized within 100 days, forming secondary carbonates such as siderite and ankerite. Additionally, significant mobilization of critical metals was observed, which has implications for resource recovery and mine-waste valorization in future CO₂ sequestration projects.

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

Extracellular electron transfer across bio-nano interfaces for CO 2 electroreduction

Acetogenic bacteria represent a class of organisms capable of converting reducing equivalents and carbon dioxide into products with carbon–carbon bonds. Materials-based bio-electrochemical approaches are attractive for supplying biological organisms directly with grid-supplied electrons to convert carbon dioxide to value-added chemicals. Carbon nanotube-modified biocathodes have emerged as promising candidates for microbial electrosynthesis with high yields of carbon product formation, but a fundamental understanding of extracellular charge transfer at this electrode-biofilm interface is still lacking. Here, we utilize solid-state interfaces between semiconducting single-walled carbon nanotubes (s-SWCNT) and a model acetogenic bacterium for mechanistic studies of electro-catalytic CO 2 conversion to acetate. Studies of bacteria/s-SWCNT interactions in a transistor-based device suggest direct extracellular electron transfer (EET) at the bio-nano interface. Deuterium isotope labeling experiments confirmed that the availability of electrochemically produced H 2 as a redox mediator does not limit the efficiency of EET and CO 2 electro-reduction for C. ljungdahlii biofilms, suggesting the primary reducing equivalents are the electrons delivered across the electrode/bacterium interface or involvement of biological redox mediators. Additional isotope labeling studies demonstrate high Faradaic efficiency for CO 2 electro-reduction at the SWCNT/bacterium interface. These results provide important information about EET across the bacterium/material interface in a model biocathode.

77 NANOSCIENCE AND NANOTECHNOLOGY↗