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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 OSTI2022

COOL-LAMPS. II. Characterizing the Size and Star Formation History of a Bright Strongly Lensed Early-type Galaxy at Redshift 1.02

We present COOL J1323+0343, an early-type galaxy at z = 1.0153 ± 0.0006, strongly lensed by a cluster of galaxies at z = 0.353 ± 0.001. This object was originally imaged by DECaLS and noted as a gravitational lens by COOL-LAMPS, a collaboration initiated to find strong-lensing systems in recent public optical imaging data, and confirmed with follow-up data. With ground-based grzH imaging and optical spectroscopy from the Las Campanas Observatory and the Nordic Optical Telescope, we derive a stellar mass, metallicity, and star formation history from stellar-population synthesis modeling. The lens modeling implies a total magnification, summed over the three images in the arc, of μ ~ 113. The stellar mass in the source plane is M * ~ 10.64 M ⊙ and the 1σ upper limit on the star formation rate (SFR) in the source plane is SFR ~ 3.75 × 10 -2 M ⊙ yr -1 (log sSFR = -12.1 yr -1 ) in the youngest two age bins (0–100 Myr), closest to the epoch of observation. Our measurements place COOL J1323+0343 below the characteristic mass of the stellar mass function, making it an especially compelling target that could help clarify how intermediate-mass quiescent galaxies evolve. We reconstruct COOL J1323+0343 in the source plane and fit its light profile. This object is below the expected size evolution of an early-type galaxy at this mass with an effective radius r e ~ 0.5 kpc. This extraordinarily magnified and bright lensed early-type galaxy offers an exciting opportunity to study the morphology and star formation history of an intermediate-mass early-type galaxy in detail at z ~ 1.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

First-Principles Simulation of Beam-Induced Processes Underlying Atomic Manipulation in Electron Microscopes

The development of experimental methods and apparatuses capable of promoting atomically precise material manipulations holds great promise for realizing the ultimate limit of feature miniaturization in materials and devices. The ability to modify materials atom by atom is anticipated to usher in new technologies in areas as diverse as separation science, medicine, and quantum information science. Historically, scanning probe-based techniques have been the most prominent approaches in this space. However, these methods are best suited for the manipulation of surface-exposed regions of materials, as the strong perturbations required for bond scission are delivered most effectively to atoms in the near-proximity to the scanning probe. In contrast, convergent electron beams with energies tuned slightly below the threshold for inducing irreversible knock-on damage have recently been employed (within scanning transmission electron microscopy) to promote atomic-scale bond rearrangements in various beam-stable solids. Currently, however, the efficiency and selectivity of beam-induced atomic manipulation processes with focused electron beams are such that long irradiation times are required to induce a desired atomic rearrangement. With a better understanding of the underlying physics dictating the outcome of a given irradiation event, methods can be devised to improve the efficiency of these techniques so that their promise can be fully realized through widespread adoption.To this end, this Account details our recent efforts to develop and apply tractable first-principles simulation approaches for studying the response of materials to electric beam-like external electric potentials applied in real space. We briefly review the concepts and capabilities in the area of atomically precise materials manipulation and review the early demonstrations of accomplishments in this area, focusing on studies using scanned convergent electron beam probes in particular. We expound upon the depth of the challenge and identify critical shortcomings of theoretical methods that have previously been employed in the simulation of beam-induced processes. We then describe the computational methods that we have generalized from the concepts and tools most commonly applied to the study of molecular photochemistry and how our adaptations of these methods can be employed to capture the relevant dynamical phenomena for beam-induced processes ranging from the initial electron scattering to the ensuing multistate reactions. Here, we contextualize these methods within the current state of the art in this area, which has historically focused primarily on the simulation of inelastic image formation in the electron microscope for the purpose of interpreting the results of quantitative electron microscopy experiments. We demonstrate that the spatial distribution of state-specific excitation rates due to the presence of an external (probe) electric charge is inhomogeneous, such that irradiation at particular locations in materials can favor specific electronic transitions (and disallow others). In addition to the potential for excited-state reaction pathways to be accessed through the initial inelastic scattering of the tightly focused electron beam from the targeted atoms, we also identify favorable conditions for the electronically nonadiabatic evolution of the highly vibrationally excited system to open complex multistate reaction pathways. Implications of the early results for understanding the mechanisms and potential routes to improved efficiency and selectivity in beam-induced reactions are discussed. We conclude with a summary of the current state of theory and modeling capabilities in this area and provide our perspective on future directions for theoretical and experimental developments that we view as crucial to advancing the use of convergent electron beams in mode-specific, atomically precise platforms for direct-write materials modifications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

An Assessment of Homogeneous Mixture Method Cavitation Models in Predicting Cavitation in Nozzle Flow

The homogeneous mixture method (HMM) is a popular class of models used in the computational prediction of cavitation. Several cavitation models have been developed for use with HMM to govern the development and destruction of vapor in a fluid system. Two models credited to Kunz and Schnerr–Sauer are studied in this paper. The goal of this work is to provide an assessment of the two cavitation submodels in their ability to predict cavitation in nozzle flow. Validation data were obtained via experiments which employ both passive cavitation detection, (PCD) via acoustic sensing and optical cavitation detection (OCD) via camera imaging. The experiments provide quantitative information on cavitation inception and qualitative information on the vapor in the nozzle. The results show that initial vapor formation is not predicted precisely but within reason. A sensitivity analysis of the models to input parameters shows that the Schnerr–Sauer method does not depend upon the estimation of nuclei size and number density. Small changes in the vapor formation rate but not the total vapor volume can be seen when weighting parameters are modified. In contrast, changes to the input parameters for the Kunz model greatly change the final total vapor volume prediction. The assessment also highlights the influence of vapor convection within the method. Finally, the analysis shows that if the fluid and nozzle walls do not support nuclei larger than 40 μm, the methods would still predict cavitation when indeed there would be none in practice.

Engineering↗
DOE OSTI2025

Dynamics of implosion, bounce, and re-implosion of a shell directly driven by a time-shaped laser pulse

Gas-filled plastic spherical shells have been imploded using the 60-beam OMEGA laser. The same laser pulse was used as in a previous experiment, which demonstrated the dynamic formation of a shell by irradiating a homogeneous plastic foam sphere. In the present experiment, the shell initially implodes, bounces, and expands; a new shell then forms and undergoes a second implosion. Analysis of x-ray self-emission-streaked images and sequences of 2D x-ray self-emission framing camera images show shell evolution that is in reasonable agreement with 1D simulations. Shell integrity and symmetry are well maintained until the formation of the new shell. The final implosion, instead, is affected by substantial asymmetries.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Robust Carbon Dioxide Plume Imaging Using Joint Tomographic Inversion of Seismic Onset Time and Distributed Pressure and Temperature Measurements (Final Report)

We develop and demonstrate rapid and cost-effective methodologies for spatiotemporal tracking of CO2 plumes during geologic sequestration using joint inversion of seismic data and distributed pressure and temperature measurements. Key elements of our methodology are: (a) a computationally efficient approach to pressure and temperature propagation, (b) analysis of time lapse seismic data using a novel ‘seismic onset time’ approach to detect fluid front propagation, and (c) data assimilation and uncertainty assessment via joint inversion of pressure, temperature and time lapse seismic data, and (d) validating the numerical tomographic inversion using a CO2 injection demonstration projects, specifically data collected from the from the Petra Nova Parish Holdings CCUS project in the West Ranch Field, Texas and the Chester-16 reef CO2 injection site in Northern Michigan which is part of the DOE Midwestern Carbon Sequestration Project. The research team is led by Texas A&M University and includes Battelle as a subcontractor with support from Shell, Anadarko, Chevron and JX Nippon. A carbon dioxide (CO2) water-alternating-gas (WAG) pilot was conducted to gain insights into tertiary oil recovery potential via CO2 flood in the West Ranch Field as part of the Petra Nova project, the world’s largest post-combustion CO2 capture and utilization initiative. With a fluvial formation geology and large contrasts in permeability, this is a challenging and novel application of CO2 enhanced oil recovery (EOR). We build a predictive dynamic model of the subsurface that incorporates the multiphase and compositional data acquired during the pilot operation. The calibrated model is used for the carbon dioxide plume imaging. The study began with an initialization of the pilot sector model extracted from a calibrated full-field model. The pilot model calibration follows a two-step hierarchical workflow. First, we performed a large-scale update of the permeability distribution by integrating available bottomhole pressure and multiphase production data. In the second step, local permeability field is fine-tuned using a streamline-based method to match CO2 breakthrough times at the producers. The predictive capability of the calibrated model was verified through two blind validation tests: (1) the model showed good agreement with saturation logs acquired at two observation wells; and (2) the model reproduced the CO2 recovery as a fraction of the injected CO2. The use of seismic onset times has shown great promise for integrating near-continuous seismic surveys for updating geologic models. In this study, we analyze the impact of seismic survey frequency on the onset time approach aiming to extend the application of onset time to infrequent seismic surveys. In addition, we quantitatively examine the nonlinearity of the onset time method and compare it to the commonly used amplitude inversion method. We carry out a sensitivity analysis of seismic survey frequency based on the complete seismic survey data (over 175 surveys) of steam injection in a heavy oil reservoir (Peace River Unit) in Canada. Our results show that an adequate onset time map can be obtained from the infrequent seismic surveys by interpolation between seismic surveys as long as there is no change in the dominant underlying physics between the successive surveys. The study also shows that nonlinearity of the onset time method can be -smaller than that of the amplitude inversion method by several orders of magnitude. Application to the Brugge benchmark case shows that the onset time method obtains comparable permeability update as the traditional seismic amplitude inversion method with faster computation and improved convergence characteristics. We extend the streamline-based data integration approach to incorporate distributed temperature sensor (DTS) data using the concept of thermal tracer travel time. Then, a hierarchical workflow composed of evolutionary and streamline methods is employed to jointly history match the DTS and pressure data. Finally, CO2 saturation and streamline maps are used to visualize the CO2 plume movement during the sequestration process. The hierarchical workflow is applied to a carbon sequestration project in a carbonate reef reservoir within the Northern Niagaran Pinnacle Reef Trend in Michigan, USA. The monitoring data set consists of distributed temperature sensing (DTS) data acquired at the injection well and a monitoring well, flowing bottom-hole pressure data at the injection well, and time-lapse pressure measurements at several locations along the monitoring well. The history matching results indicate that the CO2 movement is mostly restricted to the intended zones of injection which is consistent with an independent warm-back analysis of the temperature data. In addition to employing simulation models and inverse methods for CO2 plume imaging, we also initialized a data-driven technology for detecting inter-well connectivity based on production and pressure data. Our machine-learning framework is built on the statistical recurrent unit (SRU) model and interprets well-based injection/production data into inter-well connectivity without relying on a geologic model. We test it on synthetic and field-scale CO2 EOR projects utilizing the water-alternating-gas (WAG) process. The validation of the proposed data-driven inter-well connectivity assessment is performed using synthetic data from simulation models where inter-well connectivity can be easily measured using the streamline-based flux allocation. The SRU model is shown to offer excellent prediction performance on the synthetic case. Despite significant measurement noise and frequent well shut-ins imposed in the field-scale case, the SRU model offers good prediction accuracy, the overall relative error of the phase production rates at most producers ranges from 10% to 30%. It is shown that the dominant connections identified by the data-driven method and streamline method are in close agreement. Texas A&M University, the lead organization in the project, was primarily responsible for the development of tomographic approaches for CO2 plume mapping in conjunction with distributed pressure, temperature and seismic onset time data. Battelle, as a subcontractor, was primarily responsible for the development of analytical and empirical methods for analyzing transient injection rate and pressure data from point/line sources such as injection and monitoring wells. An additional area of emphasis for Battelle was the use of machine learning for such tasks as inferring reservoir connectivity information from injection-production data, and identifying variable importance for machine learning-based proxy models developed from full-physics simulations. The two organizations also collaborated on the application of the tomographic inversion methodology for a field data set.

02 PETROLEUM↗
DOE OSTI2021

Oxidation and Associated Pore Structure Modification During Experimental Alteration of Granite

Weathering plays a crucial role in a number of environmental processes, and the microstructure and evolution of multi-scale pore space is a critically important factor in the weathering of geological formations. In igneous rocks the infiltration of meteoric water into initially relatively dry material can cause the rock to begin to disaggregate, increasing porosity and surface area, and allowing further disaggregation and weathering to occur. These processes, in turn, allow biota to colonize the rock, further enhancing the weathering rate. In some igneous rocks this may be driven by oxidation of primary minerals. One such mineral, biotite, has been repeatedly mentioned as a cause of cracking during oxidation. However, the scale-dependence of the processes by which this occurs are poorly understood. We cannot, therefore, accurately extrapolate laboratory reaction rates to the field in predictive numerical models. In order to better understand the effects of oxidation and test the hypothesis that fracture and disaggregation are initiated by swelling of oxidizing biotites, we reacted granite cores in a selenic acid-rich aqueous solution at 200°C for up to 438 days. Elevated temperatures and selenic acid were used to provide relatively fast reaction rates and highly oxidizing conditions in sealed reaction vessels. These experiments were analyzed using a combination of imaging, X-ray diffraction, Mössbauer spectroscopy, and small- and ultra-small angle neutron scattering to interrogate porosity and microfracture formation. The experimental results show little observable biotite swelling, but significant transport and growth of iron oxides and/or clays along grain boundaries throughout the sample. Significant increases in porosity were also observed at the sample rim, likely associated with feldspar alteration. Fractures and transport were observed throughout the core, suggesting that stresses due to crystallization pressures caused by the growing iron phases may be the initiating factors in granite weathering, possibly followed by biotite swelling after sufficient permeability is achieved.

Anovitz, Lawrence M.↗
DOE OSTI2021

Global ion heating/transport during merging spherical tokamak formation

Here we report global ion heating/transport characteristics of magnetic reconnection during merging spherical tokamak formation experiment on TS-6 (TS-3U). Using the 96CH/320CH ultra high resolution ion Doppler tomography diagnostics, the full- 2 D imaging measurement clearly revealed that magnetic reconnection initially forms localized hot spots in the downstream region of outflow jet with inboard/outboard asymmetry (more deposition in the high field side) but the continuous accumulation of the heating coupled with transport process expands the high temperature region globally and forms characteristic poloidally ring-like structure aligned with field lines. The dynamic ion heating/transport process is also affected by the polarity of toroidal field and poloidally tilted/rotating global structure has experimentally been found both during and after merging. The characteristic poloidal asymmetry gets flipped when toroidal field direction is reversed and it was found that higher temperature appears in the positive potential side, which is opposite to the conventional understanding/prediction of guide field reconnection. Through the parallel acceleration process coupled with global heat transport, poloidally asymmetric non-classical feature has experimentally been found for the first time.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Multipoint Observations of Dispersive Scale Alfvénic Field‐Line Resonances Associated With Substorm Auroral Beads

We present a case study of the field-aligned current (FAC) systems that transpire within the high-altitude auroral acceleration region of an “auroral bead” initiated double oval substorm observed on 23 February 2001 by the Cluster fleet. Conjunctive Cluster measurements and auroral images from IMAGE reveal that auroral bead current system formation and evolution is a multi-scale, injection-mediated process. The FACs at large scales vary on substorm evolution time scales (~minutes) in response to the injection and evolution of hotter denser magnetospheric plasma. Embedded within the large-scale FACs are intense short-scale (≲ few 10s of km) currents comprising dispersive scale Alfvén wave (DAW) fluctuations. The DAWs are a complex mixture of ingoing and reflected components that regularly interfere to form a broad spectrum of kinetic (dispersive) scale Alfvénic field-line resonances (KFLRs). The Alfvénic currents appear as a nested series of upward and downward FAC densities with amplitudes reaching a few 100 nA/m 2 . Energized field-aligned or counterstreaming electrons near keV energies and below are observed with parallel skews that vary in concert with variations in the DAW current sense. Positive correlations between DAW electric field energy densities and the energies of energized H + , He + , and O + outflow are observed, indicative of ion energization within the DAW fields. Due to their L-shell location (L~5.8–7.0) and associations with injections, the KFLRs are interpreted as the high-altitude auroral zone analog of KFLRs observed in the equatorial inner magnetosphere.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Imaging the initial condition of heavy-ion collisions and nuclear structure across the nuclide chart

High-energy nuclear collisions encompass three key stages: the structure of the colliding nuclei, informed by low-energy nuclear physics, the initial condition , leading to the formation of quark–gluon plasma (QGP), and the hydrodynamic expansion and hadronization of the QGP, leading to final-state hadron distributions that are observed experimentally. Recent advances in both experimental and theoretical methods have ushered in a precision era of heavy-ion collisions, enabling an increasingly accurate understanding of these stages. However, most approaches involve simultaneously determining both QGP properties and initial conditions from a single collision system, creating complexity due to the coupled contributions of these stages to the final-state observables. To avoid this, we propose leveraging established knowledge of low-energy nuclear structures and hydrodynamic observables to independently constrain the QGP’s initial condition. By conducting comparative studies of collisions involving isobar-like nuclei—species with similar mass numbers but different ground-state geometries—we can disentangle the initial condition’s impacts from the QGP properties. This approach not only refines our understanding of the initial stages of the collisions but also turns high-energy nuclear experiments into a precision tool for imaging nuclear structures, offering insights that complement traditional low-energy approaches. Opportunities for carrying out such comparative experiments at the Large Hadron Collider and other facilities could significantly advance both high-energy and low-energy nuclear physics. Additionally, this approach has implications for the future electron-ion collider. While the possibilities are extensive, we focus on selected proposals that could benefit both the high-energy and low-energy nuclear physics communities. Originally prepared as input for the long-range plan of U.S. nuclear physics, this white paper reflects the status as of September 2022, with a brief update on developments since then.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Bubble explosion induced melt pool instabilities in electron beam melting of aluminum alloy

Electron beam melting (EBM) is an additive manufacturing technology that can process materials and manufacture components otherwise impossible or uneconomical. However, defects, including porosity and surface irregularities, are widely reported in EBM-built components, and their formation mechanisms are not fully understood. Here, using in-situ high-speed synchrotron X-ray imaging, we reveal that bubble explosions in Al6061 during EBM induce melt pool instabilities contributing to defect formation. The melt pool and keyhole evolve through three stages: (1) initial formation of a melt pool, (2) subsurface bubble formation and explosion, and (3) periodic keyhole oscillation. During scanning, periodic bubble explosions can eject molten liquid as spatters and disturb the vapor depression and melt pool, contributing to surface humping, that may trigger lack-of-fusion defects in subsequent layers. The physical insights we report could provide guidance for EBM machine development, process innovation, alloy design and model development.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A Machine Learning Framework to Predict Images of Edge-on Protoplanetary Disks

The physical structure and properties of protoplanetary disks are typically derived from spatially resolved disk images. Edge-on disks in particular provide an important view point on the vertical structure and degree of settling of disks. Such analyses rely on radiative transfer (RT) calculations that are generally computationally intensive due to the high optical depth of disks. Here we present a machine learning framework that has the potential to dramatically speed up the forward modeling process by approximating the results of RT calculations. This framework, trained on an initial set of RT calculations, utilizes an autoencoder neural network to enable the generation of synthetic scattered light images of edge-on disks directly from a set of physical parameters. We demonstrate that this framework generates synthetic images 2–3 orders of magnitude faster than using RT calculations. These machine learning-generated images appear to approximate the RT images well, in particular preserving their size and shape. We also find a strong correlation between the latent space representations of the generated disk images and several of their associated physical parameters. Finally, we discuss potential changes to the framework, such as methods to further improve the image quality, extending the framework to multiple wavelengths, and inverting the process to infer physical parameters from observed images. Overall, these new tools have the potential to enable a more efficient and uniform analysis of edge-on disk properties and the initial conditions of planet formation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Characterization of edge damage induced on REBCO superconducting tape by mechanical slitting

Abstract Rare-earth barium-copper-oxide (REBCO) superconductors are high-field superconductors fabricated in a tape geometry that can be utilized in magnet applications well in excess of 20 T. Due to the multilayer architecture of the tape, delamination is one cause of mechanical failure in REBCO tapes. During a mechanical slitting step in the manufacturing process, edge cracks can be introduced into the tape. These cracks are thought to be potential initiation sites for crack propagation in the tapes when subjected to stresses in the fabrication and operation of magnet systems. We sought to understand which layers were the mechanically weakest by locating the crack initiation layer and identifying the geometrical conditions of the slitter that promoted or suppressed crack formation. The described cracking was investigated by selectively etching and characterizing each layer with scanning electron microscopy, laser confocal microscopy, and digital image analysis. Our analysis showed that the average crack lengths in the REBCO, LaMnO 3 (LMO) and Al 2 O 3 layers were 34 μ m, 28 μ m, and 15 μ m, respectively. The total number of cracks measured in 30 mm of wire length was between 3000 and 5700 depending on the layer and their crack densities were 102 cracks mm −1 for REBCO, 108 cracks mm −1 for LMO, and 183 cracks mm −1 for Al 2 O 3 . These results indicated that there are separate crack initiation mechanisms for the REBCO and the LMO layers, as detailed in the paper. With a better understanding of the crack growth behavior exhibited by REBCO tapes, the fabrication process can be improved to provide a more mechanically stable and cost-effective superconductor.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

A Search for Correlations between Turbulence and Star Formation in LITTLE THINGS Dwarf Irregular Galaxies

Turbulence has the potential for creating gas density enhancements that initiate cloud and star formation (SF), and it can be generated locally by SF. To study the connection between turbulence and SF, we looked for relationships between SF traced by FUV images, and gas turbulence traced by kinetic energy density (KED) and velocity dispersion (v {sub disp}) in the LITTLE THINGS sample of nearby dIrr galaxies. We performed 2D cross-correlations between FUV and KED images, measured cross-correlations in annuli to produce correlation coefficients as a function of radius, and determined the cumulative distribution function of the cross-correlation value. We also plotted on a pixel-by-pixel basis the locally excess KED, v {sub disp}, and H i mass surface density, Σ{sub HI}, as determined from the respective values with the radial profiles subtracted, versus the excess SF rate density Σ{sub SFR}, for all regions with positive excess Σ{sub SFR}. We found that Σ{sub SFR} and KED are poorly correlated. The excess KED associated with SF implies a ∼0.5% efficiency for supernova energy to pump local H i turbulence on the scale of the resolution here, which is a factor of ∼2 too small for all of the turbulence on a galactic scale. The excess v {sub disp} in SF regions is also small, only ∼0.37 km s{sup −1}. The local excess in Σ{sub HI} corresponding to an excess in Σ{sub SFR} is consistent with a H i consumption time of ∼1.6 Gyr in the inner parts of the galaxies. The similarity between this timescale and the consumption time for CO implies that CO-dark molecular gas has comparable mass to H i in the inner disks.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Nucleation, growth, and superlattice formation of nanocrystals observed in liquid cell transmission electron microscopy

This work reviews the advancements and prospects of liquid cell transmission electron microscopy (TEM) imaging and analysis methods in understanding the nucleation, growth, etching, and assembly dynamics of nanocrystals. The bonding of atoms into nanoscale crystallites produces materials with nonadditive properties unique to their size and geometry. The recent application of in situ liquid cell TEM to nanocrystal development has initiated a paradigm shift, (1) from trial-and-error synthesis to a mechanistic understanding of the “synthetic reactions” responsible for the emergence of crystallites from a disordered soup of reactive species (e.g., ions, atoms, molecules) and shape-defined growth or etching; and (2) from post-processing characterization of the nanocrystals’ superlattice assemblies to in situ imaging and mapping of the fundamental interactions and energy landscape governing their collective phase behaviors. Imaging nanocrystal formation and assembly processes on the single-particle level in solution immediately impacts many existing fields, including materials science, nanochemistry, colloidal science, biology, environmental science, electrochemistry, mineralization, soft condensed-matter physics, and device fabrication.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Nanoscale structural evolution and phase transformation of geopolymers: In situ SAXS/WAXS investigation under uniaxial tension at elevated temperatures

This investigation delves into the degradation mechanisms of high-density polyethylene geomembranes (PE GMXs) under a spectrum of conditions, replicating real-world scenarios within a rigorously controlled laboratory setting. The treatment protocols applied induced a notable increase in the crystallinity of the treated specimens relative to the untreated controls. Small-angle x-ray scattering (SAXS) analysis identified an initial long period (interlamellar distance) of 16.9 nm for the untreated polymer, which expanded by 19.5% at a strain of 16.7 percent. Conversely, the treated PE GMXs exhibited a more gradual elongation of the long period, with an increase of merely 10.6% at a strain of 23.3 percent. At an elevated temperature of 65°C, both samples exhibited pronounced strain hardening, with the treated PE GMXs demonstrating superior stability even at a strain of 150 percent. Wide-angle x-ray scattering (WAXS) experiments corroborated these observations, revealing that the diffraction patterns of the untreated PE remained stable up to a strain of 16.7%, whereas those of the treated PE remained distinct up to a strain of 46.1 percent. Scanning electron microscopy (SEM) images substantiated the formation of a shish–kebab structure in the treated samples. The study concludes that the geopolymer underwent oxidation and material degradation as a result of the chemical and mechanical treatments, transitioning to a more crystalline state and concomitantly losing its initial elasticity.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Correlating chemistry and mass transport in sustainable iron production

Steelmaking contributes 8% to the total CO 2 emissions globally, primarily due to coal-based iron ore reduction. Clean hydrogen-based ironmaking has variable performance because the dominant gas–solid reduction mechanism is set by the defects and pores inside the mm- to nm-sized oxide particles that change significantly as the reaction progresses. While these governing dynamics are essential to establish continuous flow of iron and its ores through reactors, the direct link between agglomeration and chemistry is still contested due to missing measurements. In this work, we directly measure the connection between chemistry and agglomeration in the smallest iron oxides relevant to magnetite ores. Using synthesized spherical 10-nm magnetite particles reacting in H 2 , we resolve the formation and consumption of wüstite (Fe 1-x O)—the step most commonly attributed to whiskering. Using X-ray diffraction, we resolve crystallographic anisotropy in the rate of the initial reaction. Complementary imaging demonstrated how the particles self-assemble, subsequently react, and grow into elongated “whisker” structures. Our insights into how morphologically uniform iron oxide particles react and agglomerate in H 2 reduction enable future size-dependent models to effectively describe the multiscale aspects of iron ore reduction.

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

Melting temperature of bismuth to 55 GPa using synchrotron X-ray phase contrast imaging

The melting temperature of elemental bismuth under high pressure has been measured to 55 GPa using synchrotron X-ray phase-contrast imaging in the laser-heated diamond anvil cell. Imaging of solid-liquid interface formation, combined with radiometric temperature and X-ray diffraction measurements, reveals a pronounced reduction in melting boundary slope in Bi-V with pressure. The unusually steep initial slope is attributed to low configurational entropy of melting, arising from structural ordering and coordination matching in the cool liquid, while slope reduction is driven by entropy increase correlated with significant liquid structure changes with rising pressure and temperature. Finally, the data rule out kinetic effects on melting in shock compression experiments and demonstrate the need for improved theoretical phase diagrams.

Materials science↗
DOE OSTI2022

The effect of original and initial saturation on residual nonwetting phase capillary trapping efficiency

Injection of supercritical carbon dioxide (CO 2 ) into geological formations is a strategy for both atmospheric greenhouse gas reduction (climate change mitigation) and enhanced oil recovery. To understand CO 2 trapping efficiency, the capillary trapping behaviors that immobilize subsurface fluids were analyzed at the pore-scale using pairs of proxy fluids representing the range of in situ nonwetting and wetting fluid properties encountered in geologic storage reservoirs. The pairs of fluids were cycled through imbibition and drainage processes using a flow cell apparatus containing a sintered glass bead column. Computed x-ray microtomography (microCT) was used to identify immobilized nonwetting fluid after imbibition and drainage events. From microCT images, the trapped residual (post-secondary imbibition) nonwetting phase was spatially correlated to both the original (post-primary imbibition) and the initial (post-primary drainage) nonwetting phase; this relationship is referred to here as the original saturation dependence (SO-dependence) and initial saturation dependence (SI-dependence), respectively. Significant trends of decreasing SO- and SI-dependence with increasing wetting and nonwetting fluid phase viscosities were observed. This finding implies that the amount of CO 2 injected and ultimately trapped is dependent on the nonwetting phase (e.g. oil or gas) already present in the formation, as well as on the manner in which supercritical CO 2 is initially injected, which are factors not considered in current trapping models. To explore the potential effect that varying viscosity and interfacial tension (IFT) might have on this process, we report on a variety of fluid pairs with different viscosities and IFT.

42 ENGINEERING↗