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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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DOE OSTI2021

An Adaptive-Importance-Sampling-Enhanced Bayesian Approach for Topology Estimation in an Unbalanced Power Distribution System

The reliable operation of a power distribution system relies on a good prior knowledge of its topology and its system state. Although crucial, due to the lack of direct monitoring devices on the switch statuses, the topology information is often unavailable or outdated for the distribution system operators for real-time applications. Apart from the limited observability of the power distribution system, other challenges are the nonlinearity of the model, the complicated, unbalanced structure of the distribution system, and the scale of the system. To overcome the above challenges, we, in this paper, propose a Bayesian-inference framework that allows us to simultaneously estimate the topology and the state of a three-phase, unbalanced power distribution system. Specifically, by using the very limited number of measurements available that are associated with the forecast load data, we efficiently recover the full Bayesian posterior distributions of the system topology under both normal and outage operation conditions. This is performed through an adaptive importance sampling procedure that greatly alleviates the computational burden of the traditional Monte-Carlo (MC)-sampling-based approach while maintaining a good estimation accuracy. The simulations conducted on the IEEE 123-bus test system and an unbalanced 1282-bus system reveal the excellent performances of the proposed method.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2016

THE INNER DEBRIS STRUCTURE IN THE FOMALHAUT PLANETARY SYSTEM

Fomalhaut plays an important role in the study of debris disks and small bodies in other planetary systems. The proximity and luminosity of the star make key features of its debris, like the water ice line, accessible. Here we present ALMA cycle 1, 870 μm (345 GHz) observations targeted at the inner part of the Fomalhaut system with a synthesized beam of 0.″45 × 0.″37 (∼3 AU linear resolution at the distance of Fomalhaut) and an rms of 26 μJy beam{sup −1}. The high angular resolution and sensitivity of the ALMA data enable us to place strong constraints on the nature of the warm excess revealed by Spitzer and Herschel observations. We detect a point source at the star position with a total flux consistent with thermal emission from the stellar photosphere. No structures that are brighter than 3σ are detected in the central 15 AU × 15 AU region. Modeling the spectral energy distribution using parameters expected for a dust-producing planetesimal belt indicates a radial location in the range of ∼8–15 AU. This is consistent with the location where ice sublimates in Fomalhaut, i.e., an asteroid-belt analog. The 3σ upper limit for such a belt is <1.3 mJy at 870 μm. We also interpret the 2 and 8–13 μm interferometric measurements to reveal the structure in the inner 10 AU region as dust naturally connected to this proposed asteroid belt by Poynting–Robertson drag, dust sublimation, and magnetically trapped nanograins.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Before the bar: kinematic detection of a spheroidal metal-poor bulge component

We present 947 radial velocities of RR Lyrae variable stars in four fields located toward the Galactic bulge, observed within the data from the ongoing Bulge RR Lyrae Radial Velocity Assay (BRAVA-RR). We show that these RR Lyrae stars (RRLs) exhibit hot kinematics and null or negligible rotation and are therefore members of a separate population from the bar/pseudobulge that currently dominates the mass and luminosity of the inner Galaxy. Our RRLs predate these structures and have metallicities, kinematics, and spatial distribution that are consistent with a “classical” bulge, although we cannot yet completely rule out the possibility that they are the metal-poor tail of a more metal-rich ([Fe/H]∼−1 dex) halo–bulge population. The complete catalog of radial velocities for the BRAVA-RR stars is also published electronically.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

MECHANICAL STRENGTH RESPONSES OF POLED LEAD ZIRCONATE TITANATE UNDER EXTREME ELECTRIC FIELD AND VARIOUS TEMPERATURE CONDITIONS

PZT (lead zirconate titanate), particularly PZT-5A, is used in a variety of critical actuation and sensing systems because of its high Curie temperature and large piezoelectric coefficients. However, PZT is susceptible to mechanical failure. The evaluation of the mechanical strength of the material under the target working conditions is very important. This study presents part of the recent experimental developments in mechanical testing and evaluation of PZT materials at Oak Ridge National Laboratory. Ball-on-ring and four-point bending testing setups were used, with modifications made to account for testing requirements from high-level electric field and elevated temperature. The poled PZT-5A or equivalent material was tested under various specimen and testing conditions. The parameters of the distribution of strengths (characteristic strength and Weibull modulus) are discussed in relation to the testing conditions. Fractographic results based on scanning electron microscopy are also presented and discussed. The related data can serve as input for the design of piezoceramic devices, not only those used in energy systems like fuel injectors in heavy-duty diesel engines, but also those used in structural health monitoring, energy harvesting, and other critical systems in aerospace and civil engineering.

electric field↗
DOE OSTI2025

Advanced Interactive 3D Visualization Tool for Customizable Analyses of Tomography Datasets in Material Science

Current methods for visualizing and analyzing 3D tomography datasets in materials science often lack the interactivity and depth required for detailed structural insights. This limitation restricts a researchers' ability to accurately interpret complex data, which is critical for advancing material innovations and understanding structural properties. To address this issue, we have developed a novel, web-based interactive 3D visualization and analysis tool from the Trame framework that offers customizable features to enhance data interpretability. The tool allows users to adjust parameters such as visible range, slice planes, data rotation, and layering, providing a more detailed and dynamic view of complex structures. Its user-friendly web interface increases the accessibility and ease of use for both novice and experienced researchers, to visualize large volumetric datasets. The tool supports a diverse range of data formats, making it versatile for various research applications. Unique capabilities include real-time data manipulation, automated feature detection, context-sensitive feedback, and real-time volume calculations and distributions per sliced region or layer, alongside the ability to quickly generate high-quality screenshots and videos for presentations and reports. These advancements offer a comprehensive solution for enhanced 3D data exploration, significantly improving the analysis process and communication of results in materials science.

36 - MATERIALS SCIENCE↗
DOE OSTI2023

Accelerating full-waveform inversion using source stacking: synthetic experiments at the global scale in a realistic 3-D earth model

SUMMARY The spectral element method is currently the method of choice for computing accurate synthetic seismic wavefields in realistic 3-D earth models at the global scale. However, it requires significantly more computational time, compared to normal mode-based approximate methods. Source stacking, whereby multiple earthquake sources are aligned on their origin time and simultaneously triggered, can reduce the computational costs by several orders of magnitude. We present the results of synthetic tests performed on a realistic radially anisotropic 3-D model, slightly modified from model SEMUCB-WM1 with three component synthetic waveform ‘data’ for a duration of 10 000 s, and filtered at periods longer than 60 s, for a set of 273 events and 515 stations. We consider two definitions of the misfit function, one based on the stacked records at individual stations and another based on station-pair cross-correlations of the stacked records. The inverse step is performed using a Gauss–Newton approach where the gradient and Hessian are computed using normal mode perturbation theory. We investigate the retrieval of radially anisotropic long wavelength structure in the upper mantle in the depth range 100–800 km, after fixing the crust and uppermost mantle structure constrained by fundamental mode Love and Rayleigh wave dispersion data. The results show good performance using both definitions of the misfit function, even in the presence of realistic noise, with degraded amplitudes of lateral variations in the anisotropic parameter ξ. Interestingly, we show that we can retrieve the long wavelength structure in the upper mantle, when considering one or the other of three portions of the cross-correlation time series, corresponding to where we expect the energy from surface wave overtone, fundamental mode or a mixture of the two to be dominant, respectively. We also considered the issue of missing data, by randomly removing a successively larger proportion of the available synthetic data. We replace the missing data by synthetics computed in the current 3-D model using normal mode perturbation theory. The inversion results degrade with the proportion of missing data, especially for ξ, and we find that a data availability of 45 per cent or more leads to acceptable results. We also present a strategy for grouping events and stations to minimize the number of missing data in each group. This leads to an increased number of computations but can be significantly more efficient than conventional single-event-at-a-time inversion. We apply the grouping strategy to a real picking scenario, and show promising resolution capability despite the use of fewer waveforms and uneven ray path distribution. Source stacking approach can be used to rapidly obtain a starting 3-D model for more conventional full-waveform inversion at higher resolution, and to investigate assumptions made in the inversion, such as trade-offs between isotropic, anisotropic or anelastic structure, different model parametrizations or how crustal structure is accounted for.

Geochemistry & Geophysics↗
DOE OSTI2019

Dynamical systems and nonlinear transient rheology of the far-from-equilibrium Bjorken flow

In relativistic kinetic theory, the one-particle distribution function is approximated by an asymptotic perturbative power series in the Knudsen number which is divergent. For the Bjorken flow, we expand the distribution function in terms of its moments and study their nonlinear evolution equations. The resulting coupled dynamical system can be solved for each moment consistently using a multiparameter transseries which makes the constitutive relations inherit the same structure. A new nonperturbative dynamical renormalization scheme is born out of this formalism that goes beyond the linear response theory.We show that there is a Lyapunov function, also known as dynamical potential, which is, in general, a function of the moments and time satisfying Lyapunov stability conditions along renormalization group flows connected to the asymptotic hydrodynamic fixed point. As a result, the transport coefficients get dynamically renormalized at every order in the time-dependent perturbative expansion by receiving nonperturbative corrections present in the transseries. The connection between the integration constants and the UV data is discussed using the language of dynamical systems. Furthermore, we show that the first dissipative correction in the Knudsen number to the distribution function is not only determined by the known effective shear viscous term but also a new high-energy nonhydrodynamic mode. It is demonstrated that the survival of this new mode is intrinsically related to the nonlinear mode-to-mode coupling with the shear viscous term. Finally, we comment on some possible phenomenological applications of the proposed nonhydrodynamic transport theory.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Vibrational spectroscopy analysis of silica and silicate glass networks

Vibrational spectroscopy has been widely used to investigate various structural aspects of the glass network, and there are a plethora of papers reporting subtle but consistent changes in infrared and Raman spectral features of glass upon alterations of glass compositions, thermal histories, mechanical stresses, or surface treatments. However, interpretations of such spectral features are still obscured due to the lack of well-established physical principles accurately describing vibrational modes of the non-crystalline glass network. Due to the non-equilibrium nature of the glass network, three-dimensionally connected without any long-range orders, vibrational spectral features of glass cannot be interpreted using the analogy with those of isolated molecular moieties or crystalline counterparts. Here, this feature article explains why such comparisons are outdated and describes the recent advances made from theoretical calculations of vibrational spectral features of amorphous networks or comparisons of computational results with experimental data. For the interpretation of vibrational spectral features of silica and silicate glasses, the following empirical relationships are suggested: (i) the intensity-weighted peak position of the Si-O-Si stretch mode negatively correlates with the weighted average of the Si-O bond length distribution, and (ii) the broad band of the Si-O-Si bending mode negatively correlates with the Si-O-Si bond angle distribution. Selected examples of vibrational spectroscopic imaging of surface defects are discussed to deliberate the implication of these findings in the structure-property relationship of silica and silicate glass materials. Unanswered questions and continuing research challenges are identified.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Full time-dependent SOLPS-ITER simulation of the SPARC tokamak: actuator design for particle and divertor condition control *

Abstract This paper presents the application of full time-dependent SOLPS-ITER simulations for actuator design in the SPARC tokamak. This study employs both the EIRENE module, a neutral solver, and the B2.5 plasma module in a time-dependent mode. This is in contrast to most SOLPS simulations, which focus on steady-state solutions, where the neutral distribution is evolved without any time limit or for a time step of 1 ⋅ 10 − 3 second, which is several orders of magnitude larger than the fluid plasma time step. The time-dependent EIRENE was tested with a fixed B2.5 background and compared with a simple conductance based model in a simplified pump chamber geometry. This comparison aimed to verify the reliability of the neutral relaxation timescale derived from the time-dependent EIRENE. Subsequently, a full time-dependent simulation was performed in a realistic geometry, with the Monte-Carlo neutral time step synchronized with the plasma fluid time step. The numerical setup of the code, including relative time steps and the size of the census data used to store Monte-Carlo particle information is considered. The full-time dependent simulations are then applied to inform the design of the SPARC louver structure, which affects divertor plasma parameters by regulating the neutral conductance from the divertor to the pump. The response of the plasma and neutral parameters was captured on a timescale that enables the design of the actuator to consider time-dependent control capability. It was found that changing the louver opacity has an equivalent effect as varying the gas throughput via puff actuation. Therefore, equivalent divertor plasma conditions can be obtained from both actuators, while the neutral pressure distribution in the pump and divertor differs for each actuator.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Multiscale Persistent Functions for Biomolecular Structure Characterization

Here in this paper, we introduce multiscale persistent functions for biomolecular structure characterization. The essential idea is to combine our multiscale rigidity functions (MRFs) with persistent homology analysis, so as to construct a series of multiscale persistent functions, particularly multiscale persistent entropies, for structure characterization. To clarify the fundamental idea of our method, the multiscale persistent entropy (MPE) model is discussed in great detail. Mathematically, unlike the previous persistent entropy (Chintakunta et al. in Pattern Recognit 48(2):391–401, 2015; Merelli et al. in Entropy 17(10):6872–6892, 2015; Rucco et al. in: Proceedings of ECCS 2014, Springer, pp 117–128, 2016), a special resolution parameter is incorporated into our model. Various scales can be achieved by tuning its value. Physically, our MPE can be used in conformational entropy evaluation. More specifically, it is found that our method incorporates in it a natural classification scheme. This is achieved through a density filtration of an MRF built from angular distributions. To further validate our model, a systematical comparison with the traditional entropy evaluation model is done. Additionally, it is found that our model is able to preserve the intrinsic topological features of biomolecular data much better than traditional approaches, particularly for resolutions in the intermediate range. Moreover, by comparing with traditional entropies from various grid sizes, bond angle-based methods and a persistent homology-based support vector machine method (Cang et al. in Mol Based Math Biol 3:140–162, 2015), we find that our MPE method gives the best results in terms of average true positive rate in a classic protein structure classification test. More interestingly, all-alpha and all-beta protein classes can be clearly separated from each other with zero error only in our model. Finally, a special protein structure index (PSI) is proposed, for the first time, to describe the “regularity” of protein structures. Basically, a protein structure is deemed as regular if it has a consistent and orderly configuration. Our PSI model is tested on a database of 110 proteins; we find that structures with larger portions of loops and intrinsically disorder regions are always associated with larger PSI, meaning an irregular configuration, while proteins with larger portions of secondary structures, i.e., alpha-helix or beta-sheet, have smaller PSI. Essentially, PSI can be used to describe the “regularity” information in any systems.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Dark Energy Survey Year 3 results: Measurement of the baryon acoustic oscillations with three-dimensional clustering

The three-dimensional correlation function offers an effective way to summarize the correlation of the large-scale structure even for imaging galaxy surveys. We have applied the projected three-dimensional correlation function, ξ p to measure the baryonic acoustic oscillations (BAO) scale on the first-three years Dark Energy Survey data. The sample consists of about 7 million galaxies in the redshift range 0.6< z p < 1.1 over a footprint of 4108 deg 2 . Our theory modeling includes the impact of realistic true redshift distributions beyond Gaussian photo-z approximation. ξ p is obtained by projecting the three-dimensional correlation to the transverse direction. To increase the signal-to-noise of the measurements, we have considered a Gaussian stacking window function in place of the commonly used top-hat. ξ p is sensitive to D M (z eff )/r s , the ratio between the comoving angular diameter distance and the sound horizon. Using the full sample, D M (z eff )/r s is constrained to be19.00 ± 0.67 (top-hat) and 19.15 ± 0.58 (Gaussian) at z eff = 0.835. The constraint is weaker than the angular correlation w constraint 18.84 ± 0.50), and we trace this to the fact that the BAO signals are heterogeneous across redshift. While ξ p responds to the heterogeneous signals by enlarging the error bar, w can still give a tight bound on D M s in this case. When a homogeneous BAO-signal subsample in the range 0.7 < z p <1.0 (z eff = 0.845) is considered, ξp yields 19.80 ± 0.67 (top-hat) and 19.84 ± 0.53 (Gaussian). The latter is mildly stronger than the w constraint (19.86 ± 0.55). We find that the ξ p results are more sensitive to photo-z because ξ p keeps the three-dimensional clustering information causing it to be more prone to photo-z noise. The Gaussian window gives more robust results than the top-hat as the former is designed to suppress the low signal modes. ξ p and the angular statistics such as w have their own pros and cons, and they serve an important crosscheck with each other.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Stratigraphic and structural controls on groundwater flow in an outcropping fossil fan delta: the case of Sant Llorenç del Munt range (NE Spain)

Hydrogeological models of mountain regions present the opportunity to understand the role of geological factors on groundwater resources. The effects of sedimentary facies and fracture distribution on groundwater flow and resource exploitation studied in the ancient fan delta of Sant Llorenç de Munt (central Catalonia, Spain) by integrating geological field observations (using sequence stratigraphy methods) and hydrogeological data (pumping tests, hydrochemistry and environmental isotopes). A comprehensive analysis of data portrays the massif as a single unit, constituted by different compartments determined by specific layers and sets of fractures. Two distinct flow systems—local and regional—are identified based on pumping test analysis as well as hydrochemical and isotopic data. Drawdown curves derived from pumping tests indicate that the behavior of the saturated layers, whose main porosity is given by the fracture network, corresponds to a confined aquifer. Pumping tests also reflect a double porosity within the system and the occurrence of impervious boundaries that support a compartmentalized model for the whole aquifer system. Hydrochemical data and associated spatial evolution show the result of water–rock interaction along the flow lines. Concentration of magnesium, derived from dolomite dissolution, is a tracer of the flow-path along distinct stratigraphic units. Water stable isotopes indicate that evaporation (near a 5% loss) occurs in a thick unsaturated zone within the massif before infiltration reaches the water table. The hydrogeological analysis of this outcropping system provides a methodology for the conceptualization of groundwater flow in similar buried systems where logging and hydrogeological information are scarce.

58 GEOSCIENCES↗
DOE OSTI2023

Sequence2Self: Self-supervised image sequence denoising of pixel-level spray breakup morphology

Optical imaging of fast and transient phenomena such as the turbulent breakup of liquid sprays exhibit low signal-to-noise ratios due to the limited illumination intensity relative to the short exposure time. Image denoising is required to facilitate physical studies over these data but is challenging due to the absence of clean ground-truths and the stringency of the denoising task (e.g., strong and complex noise, limited resolution, preserving physical fidelity), preventing supervised and existing un-/self-supervised deep learning methods. To this end, Sequence2Self (Seq2S) is proposed, an extension of Self2Self (S2S) to image sequences that leverages both the signal’s spatial and temporal correlation. Seq2S is demonstrated on time-resolved x-ray phase contrast imaging of liquid jet fuel sprays in a gas turbine combustor, which possesses all of challenges detailed above. Experiments are conducted across four fuels with different breakup morphology using various state-of-the-art methods. Overall, many of the methods failed and Seq2S was most successful: (1) Accurate spray structures were reconstructed with consistent evolution across frames void of artifacts. (2) The performance was robust, invariant to the hyperparameter choice. (3) Computational time is short and can be made eligible for real-time denoising. In particular, the images denoised by Seq2S showed spray droplet diameter distributions with near-zero Kullback–Leibler divergence (0.01 ± 0.01) to a cleaner reference, whereas the second best method yielded 0.06 ± 0.03. In conclusion, this suggests that Seq2S can be reliably used prior to subsequent quantitative spray analyses as it retains (if not, improves) the statistical physical properties of the data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Multipole analysis of redshift-space distortions around cosmic voids

We perform a comprehensive redshift-space distortion analysis based on cosmic voids in the large-scale distribution of galaxies observed with the Sloan Digital Sky Survey. To this end, we measure multipoles of the void-galaxy cross-correlation function and compare them with standard model predictions in cosmology. Merely considering linear-order theory allows us to accurately describe the data on the entire available range of scales and to probe void-centric distances down to about 2 h {sup −1}Mpc. Common systematics, such as the Fingers-of-God effect, scale-dependent galaxy bias, and nonlinear clustering do not seem to play a significant role in our analysis. We constrain the growth rate of structure via the redshift-space distortion parameter β at two median redshifts, β( z-bar =0.32)=0.599{sup +0.134}{sub −0.124} and β( z-bar =0.54)=0.457{sup +0.056}{sub −0.054}, with a precision that is competitive with state-of-the-art galaxy-clustering results. While the high-redshift constraint perfectly agrees with model expectations, we observe a mild 2σ deviation at z-bar =0.32, which increases to 3σ when the data is restricted to the lowest available redshift range of 0.15< z <0.33.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Structural Changes during the Growth of Atomically Precise Metal Oxido Nanoclusters from Combined Pair Distribution Function and Small-Angle X-ray Scattering Analysis

The combination of in situ pair distribution function (PDF) analysis and small-angle X-ray scattering (SAXS) enables analysis of the formation mechanism of metal oxido nanoclusters and cluster–solvent interactions as they take place. Herein, we demonstrate the method for the formation of clusters with a [Bi 38 O 45 ] core. Upon dissolution of crystalline [Bi 6 O 5 (OH) 3 (NO 3 ) 5 ]∙3 H 2 O in DMSO, an intermediate rapidly forms, which slowly grows to stable [Bi 38 O 45 ] clusters. To identify the intermediate, we developed an automated modeling method, where smaller [Bi x O y ] structures based on the [Bi 38 O 45 ] framework are tested against the data. [Bi 22 O 26 ] was identified as the main intermediate species, illustrating how combined PDF and SAXS analysis is a powerful tool to gain insight into nucleation on an atomic scale. PDF also provides information on the interaction between nanoclusters and solvent, which is shown to depend on the nature of the ligands on the cluster surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

An integrated view of the methane system in the pockmarks at Vestnesa Ridge, 79°N

The Vestnesa Ridge is a NW-SE trending, ~ 100 km-long, 1–2 km-thick contourite sediment section located in the Arctic Ocean, west of Svalbard, at 79°N. Pockmarks align along the ridge summit at water depths of ~ 1200 m; they are ~ 700 m in diameter and ~ 10 m deep relative to the surrounding seafloor. Observations of methane seepage in this area have been reported since 2008. In this report we summarize and integrate the available information to date and report on the first detailed seafloor imaging and camera-guided multicore sampling at two of the most active pockmarks along Vestnesa Ridge, named Lomvi and Lunde. We correlate seafloor images with seismically defined subseafloor structures, providing a geological and ecological context to better understand pockmark formation. Subbottom and seismic surveys, water column imaging, geochemical data and seafloor observations indicate ongoing fluid flow at these pockmarks. Visual inspection and sampling using a high-resolution deep-sea camera and multicorer system show exposed gas hydrate and authigenic carbonate in association with biota within two of these pockmarks. Distributed methane venting at both Lomvi and Lunde supports extensive chemosynthetic communities that include filamentous sulfide-oxidizing bacteria and siboglinid tubeworms, all of which utilize chemical energy provided by the seeping fluids. Focused venting forms shallow gas hydrate, and sustains localized gas discharge from 50-m wide pits within the pockmarks. Cycles of carbonate precipitation and/or exhumation of carbonate deposits are indicated by scattered blocks of various size, pavements, and massive carbonate blocks up to 3 m high. Consistent with other observations along continental margin settings, we show that the extensive authigenic carbonate deposits in the Vestnesa pockmarks represent an important and prolonged methane carbon sink that prevents much of the upwardly flowing methane from reaching the overlying ocean.

58 GEOSCIENCES↗
DOE OSTI2017

The effects of burial diagenesis on multiscale porosity in the St. Peter Sandstone: An imaging, small-angle, and ultra-small-angle neutron scattering analysis

To examine the effects of burial diagenesis on heirarchical pore structures in sandstone and compare those with the effects of overgrowth formation, we obtained samples of St. Peter Sandstone from drill cores obtained in the Illinois and Michigan Basins. The multiscale pore structure of rocks in sedimentary reservoirs and the mineralogy associated with those pores are critical factors for estimating reservoir properties, including fluid mass in place, permeability, and capillary pressures, as well as geochemical interactions between the rock and the fluid. The combination of small- and ultra-small-angle neutron scattering with backscattered electron or X ray-computed tomographic imaging, or both, provided a means by which pore structures were quantified at scales ranging from aproximately 1 nm to 1 cm—seven orders of magnitude. Larger scale (>10 µm) porosity showed the expected logarithmic decrease in porosity with depth, although there was significant variation in each sample group. However, small- and ultra-small-angle neutron scattering data showed that the proportion of small-scale porosity increased with depth. Porosity distributions were not continuous, but consisted of a series of log normal-like distributions at several distinct scales within these rocks. Fractal dimensions at larger scales decreased (surfaces smoothed) with increasing depth, and those at smaller scales increased (surfaces roughened) and pores become more isolated (higher lacunarity). Furthermore, data suggest that changes in pore-size distributions are controlled by both physical (compaction) and chemical effects (precipitation, cementation, dissolution).

58 GEOSCIENCES↗
DOE OSTI2022

Atomic-scale characterization of (electro-)catalysts and battery materials by atom probe tomography

To optimise the performance of heterogeneous (electro-)catalysts and battery electrodes, it is essential to establish the structure-property relationships. This can only be achieved by obtaining a full three-dimensional (3D) characterisation of atomic-scale structure and chemistry of these advanced materials. Atom probe tomography (APT) can provide unique insights into 3D elemental distribution, including low atomic mass elements, with sub-nanometer spatial resolution. Despite its superior chemical analytical capability and spatial resolution, APT has limited applications for sustainable energy materials due to technical and analytical challenges. The recent developments in experimental setups, sample preparation methods and data analysis algorithms have opened the door to the possibility of analysing heterogeneous (electro-)catalysts and battery electrodes. This perspective provides an overview of these developments, exemplified by recent achievements of analyzing model heterogeneous model (electro-)catalysts, nanoparticles, zeolites, MOFs and Li-ion battery electrodes, followed by a discussion of limitations, opportunities, and potentials of APT for future scientific exploration.

atom probe tomography↗