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

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At least 19 records

Development and Experimental Optimization of High-Temperature Modeling Tools and Methods for Concentrated Solar Power Particle - Systems

A novel, open-source radiative modeling toolset was developed to extend the functionality of particle-based modeling software (e.g. discrete element method (DEM)) to environmental conditions relevant to concentrated solar power applications. This toolset was optimized for deployment on desktop workstations instead of high-performance computing systems, to render such tools more accessible to the research community. Both particle-based modeling and radiative exchange modeling are computationally expensive and often require specialized programming expertise, making these methods cumbersome to use. Recent developments in DEM software by DCS Computing have greatly reduced these challenges, providing a graphical-user-interface based platform and modeling optimization for desktop workstations, HPCs, and cloud computing. The University of Dayton leveraged the experience of DCS Computing in developing a user-friendly, open-source radiative heat transfer expansion for DEM modeling. The University of Dayton DEM+ radiative modeling toolset was developed using a combination of fundamental experimental measurements, modeling, and simplified flow experiments over a range of temperatures and flow conditions. The toolset provides researchers with access to multiple radiative models including an accelerated Monte-Carlo Ray Tracing (application agnostic, highly computationally expensive), an expanded database of distance-based approximations (application limited, computationally light), and a weighted blending of the two methods capable of achieving over 90% reduction in computation time with equivalent accuracy compared to Monte-Carlo Ray Tracing. Through a graphical user interface, users can customize the radiative models to match their desired accuracy and available computational resources, improving access to particle based modeling for the research community. Ceramic sintered bauxite proppants were used in modeling and experimentally as a baseline. Both the radiative heat transfer and flow properties for particulate systems were investigated at elevated temperatures up to 800 °C. The major accomplishments for this work include a verified, open-source radiative modeling toolset to be distributed amongst the research community and the fabrication of three small-scale test facilities to investigate particle behavior and tune DEM flow properties for operation up to 800 °C. The findings have been shared with the research community via conference modeling workshops, deployment of the tools in DCS Computing Aspherix®, and open-source access to the developed radiative modeling tool. The development of next-generation CSP facilities and thermal energy storage systems based on ceramic particles requires providing access to computationally efficient and accurate modeling tools. Particles will experience a wide range of environments (20-800 °C) and handling conditions (dilute curtains or dense packing), requiring specially designed and optimized equipment. Optimizing solid particle physics models and establishing best-practices for particle modeling in CSP environments will assist researchers with designing optimized equipment, accelerating the deployment of more economically-competitive CSP facilities.

14 SOLAR ENERGY

Image-based modeling of coupled electro-chemo-mechanical behavior of Li-ion battery cathode using an interface-modified reproducing kernel particle method

Abstract An interface-modified reproducing kernel particle method (IM-RKPM) is introduced in this work to allow for a direct model construction from image pixels of heterogeneous polycrystalline Li-ion battery microstructures. The interface-modified reproducing kernel (IM-RK) approximation is constructed through scaling of a kernel function by a regularized distance function in conjunction with strategic placement of interface node locations. This leads to RK shape functions with either weak or strong discontinuities across material interfaces, suitable for modeling various interface mechanics. With the placement of a triple junction node and distance-based scaling of kernel functions, the resulting IM-RK shape function also possesses proper discontinuities at the triple junctions. This IM-RK approximation effectively remedies the well-known Gibb’s oscillation in the smooth approximation of discontinuities. Different from the conventional meshfree approaches for interface discontinuities, this IM-RK approach is done without additional degrees of freedom associated with the enrichment functions, and it is formulated with the standard procedures in the RK shape function construction. This work focuses on identifying the accuracy and convergence properties of IM-RKPM for modeling the coupled electro-chemo-mechanical system. A linear patch test is formulated and numerically tested for the electro-chemo-mechanical coupled problem with a Butler–Volmer boundary condition representing the physical conditions in Li-ion battery microstructures. This is followed by verification of the optimal rates of convergence of IM-RKPM for solving the coupled problem with higher order solutions. The image-based modeling of Li-ion battery microstructures in the numerical examples demonstrates the applicability of the proposed method to realistic Li-ion battery materials modeling.

25 ENERGY STORAGE

Fragme∩t: An Open‐Source Framework for Multiscale Quantum Chemistry Based on Fragmentation

Fragment-based quantum chemistry offers a means to circumvent the nonlinear computational scaling of conventional electronic structure calculations, by partitioning a large calculation into smaller subsystems then considering the many-body interactions between them. Variants of this approach have been used to parameterize classical force fields and machine learning potentials, applications that benefit from interoperability between quantum chemistry codes. However, there is a dearth of software that provides interoperability yet is purpose-built to handle the combinatorial complexity of fragment-based calculations. To fill this void we introduce “Fragme∩t”, an open-source software application that provides a tool for community validation of fragment-based methods, a platform for developing new approximations, and a framework for analyzing many-body interactions. Fragme∩t includes algorithms for automatic fragment generation and structure modification, and for distance- and energy-based screening of the requisite subsystems. Checkpointing, database management, and parallelization are handled internally and results are archived in a portable database. Interfaces to various quantum chemistry engines are easy to write and exist already for Q-Chem, PySCF, xTB, Orca, CP2K, MRCC, Psi4, NWChem, GAMESS, and MOPAC. Applications reported here demonstrate parallel efficiencies around 96% on more than 1000 processors but also showcase that the code can handle large-scale protein fragmentation using only workstation hardware, all with a codebase that is designed to be usable by non-experts. Fragme∩t conforms to modern software engineering best practices and is built upon well established technologies including Python, SQLite, and Ray. The source code is available under the Apache 2.0 license.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

Medial axis and local thickness computation using the Fast Sweeping Method

This report describes an efficient and robust voxel-based methodology for computing the medial axis, local thickness, and distance-to-skeleton of arbitrary three-dimensional geometries. It is assumed that the object can be represented by an exact or approximate signed distance function on a discrete grid. The gradient of such function is used to formulate a hyperbolic partial differential equation (PDE) that models the collapse of the position vector in space. By exploiting the causality property of the PDE, the Fast Sweeping Method is able to obtain the solution in a finite number of sweeps independent of the mesh resolution. The intersection of characteristic lines leads to the formation of shocks and a discrete bisector function is used to identify the medial axis. The same PDE approach is used to compute the local thickness inside the object and obtain the distance-to-skeleton field. Multiple examples are given in two and three dimensions along with a resolution study. The methodology has optimal complexity and yields subsecond computational times for geometries with over a million zones on a single core. The methodology is also capable of parallelization across shared and distributed memory architectures.

97 MATHEMATICS AND COMPUTING

Effect of particle size and moisture on flow performance of loblolly pine anatomical fractions: Experimental findings and model predictions

The rising energy demand has highlighted biomass as a promising next-generation energy source. However, commercializing biomass-derived energy faces challenges, particularly in handling biomass feedstock. Factors like particle size, shape, moisture content, and surface roughness significantly impact biomass flowability. This study addresses a crucial knowledge gap by examining the effects of particle size and moisture content on the flow behavior and shear properties of different anatomical fractions of loblolly pine (Pinus taeda). The bulk shear behavior was examined using a Schulze ring shear tester, while flow performance was tested through gravity-driven flow experiments in a variable wedge-shape hopper. Results were incorporated into empirical and machine learning-based flow prediction models to evaluate their accuracy and limitations. The study found that samples with higher moisture content show higher unconfined yield strength. The critical arching distance increased with particle size, e.g., from approximately 13 and 33 mm for 2- and 6-mm whole chips, respectively at a 32-degree inclination angle. Conversely, the flow rate decreased for a given hopper opening as particle size increased. For instance, at a 60-mm hopper opening and a 32-degree inclination angle, the mass flow rates for 2- and 6-mm whole chips were 7.83 and 6.42 tonne/h, respectively. The empirical model consistently overpredicted the mass flow rate for all anatomical fractions, while the machine learning model more accurately predicted the central tendency of flow rate but was insensitive to varying tissue proportions. These novel findings provide comprehensive characterization of anatomical fractions, reveal significant combined effects of particle size and moisture content on biomass flow behavior, and demonstrate a better predictive accuracy of a machine learning model, all of which are useful for optimizing material handling strategies and biomass utilization technologies in the industry.

09 - BIOMASS FUELS

SAP-X2C: Optimally-Simple Two-Component Relativistic Hamiltonian with Size-Intensive Picture Change

We present a simple relativistic exact 2-component (X2C) Hamiltonian that models two-electron picture-change effects using Lehtola’s superposition of atomic potentials (SAP) [S. Lehtola, J. Chem. Theory Comput. 15, 1593−1604 (2019)]. The SAP-X2C approach retains the low cost and technical simplicity of the popular 1-electron X2C (1eX2C) predecessor but is significantly more accurate and has a well-defined thermodynamic limit, making it applicable to extended systems (such as large molecules and periodic crystals). The assessment of the SAP-X2C-based Hartree−Fock total and spinor energies, spin−orbit splittings, equilibrium bond distances, and harmonic vibrational frequencies suggests that SAP-X2C is similar to the more complex atomic meanfield (AMF) X2C counterparts in its ability to approximate the 4-component Dirac−Hartree−Fock reference.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

Semi-analytical covariance matrices for two-point correlation function for DESI 2024 data

We present an optimized way of producing the fast semi-analytical covariance matrices for the Legendre moments of the two-point correlation function, taking into account survey geometry and mimicking the non-Gaussian effects. We validate the approach on simulated (mock) catalogs for different galaxy types, representative of the Dark Energy Spectroscopic Instrument (DESI) Data Release 1, used in 2024 analyses. We find only a few percent differences between the mock sample covariance matrix and our results, which can be expected given the approximate nature of the mocks, although we do identify discrepancies between the shot-noise properties of the DESI fiber assignment algorithm and the faster approximation (emulator) used in the mocks. Importantly, we find a close agreement (≤ 8% relative differences) in the projected errorbars for distance scale parameters for the baryon acoustic oscillation measurements. This confirms our method as an attractive alternative to simulation-based covariance matrices, especially for non-standard models or galaxy sample selections, making it particularly relevant to the broad current and future analyses of DESI data.

79 ASTRONOMY AND ASTROPHYSICS

Comparative Evaluation of the Ability of the MYNN‐EDMF PBL Scheme in WRF Model to Reproduce Near Surface Wind Speed Over Different Topographical Types

Abstract This study systematically evaluates the performance of the Mellor‐Yamada‐Nakanishi‐Niino‐Eddy‐Diffusion‐Mass‐Flux planetary boundary layer (PBL) scheme within the Weather Research and Forecasting (WRF) model in simulating near‐surface wind speeds across various topographies in New York State (NYS). Simulated wind speeds are compared with in‐situ measurements from 22 surface sites, grouped into six topographic categories: continental plain (CT), lakeside (LS), river valley (RV), Long Island (LI), Block Island (BI), and offshore ocean (OO). A quantitative evaluation based on Relative Euclidean Distance shows that wind speeds at the OO site are the most accurately reproduced, followed by those at LI sites, while the model performs less accurately for the remaining topographic groups. Wind speeds over CT sites tend to be overestimated by approximately 1 m/s, although their diurnal variability (DV) is well captured. In contrast, the model underestimates wind DV at LS, RV, LI, and BI sites, with the largest biases occurring at LI and BI, resulting in underestimated daytime wind speed and/or overestimated nighttime wind speed. The OO winds exhibit minimal diurnal variation, accurately captured by our WRF model. The surface wind diurnal variation is closely linked to PBL development. Among the indicators of PBL development, surface potential temperature biases most strongly correlate with wind speed biases. Our WRF model faces challenges in capturing the distinctions between winds influenced by local circulations and those over continental plains, and the significantly stronger winds at OO compared to BI. Potential causes for these biases are discussed, offering pathways for improving surface wind simulations in future.

54 ENVIRONMENTAL SCIENCES

Image-Based Failure Assessment of Li-Ion Batteries

In energy storage materials, strong electrochemical-mechanical coupling and highly anisotropic material properties contribute to the formation and propagation of micro-cracking during charge/discharge cycling, resulting in reduced performance and service life. In this work, a digital twin is created to investigate the performance of a heterogeneous Li-ion battery cathode and simulate degradation accumulation. Pixel-based model construction is used to represent the complex material geometries from microstructural images supplied by the National Renewable Energy Laboratory (NREL). Because of the expected large deformation and crack opening, the reproducing kernel particle method (RKPM), a meshfree method with discretization at the image pixels, is used to approximate the field variables: electrostatic potential, concentration, and displacement. An interface modified reproducing kernel (IM-RK) is constructed by scaling a smooth kernel function with an interface-distance function to achieve strategic discontinuity types (i.e. weak discontinuities for strain discontinuities and strong discontinuities for cracks) and alleviate Gibbs oscillations near these transition zones. Applications to the heterogeneous microstructures of Li-ion battery cathodes will be presented to demonstrate the effectiveness of the proposed methods. IM-RK is additionally used to inform how crack evolution in turn affects the coupled electro-chemo-mechanical behavior of the Li-ion battery cathode.

image-based modeling

Predicting U 3 O 8 powder processing conditions: An AI/ML approach analyzing deep learning embeddings of SEM micrographs

High-resolution SEM images of uranium-oxide powders encode micro- and nanoscale clues to their synthesis route and calcination temperature. We trained a ResNet-50 model on 11 commercial-scale U₃O₈ classes, ammonium diuranate (ADU) or uranyl peroxide (H₂O₂) precursors calcined at temperatures ranging from 400 to 750 °C and added a 256-D projection head before the classifier to analyze the learned representation. The best of eight seeds reached 92.4 % accuracy on reserved testing data, but our focus is the structure of the embedding space rather than the accuracy and labels. We quantify class relatedness in the original 256-D space using centroid similarity and distributional distances, and we use Uniform Manifold Approximation Projection (UMAP) for visualization. ‘Unknown’ images from different preparation methods, SEM operators, and from the literature localized near the expected classes under a nearest-centroid analysis without retraining, as well as clustered in similar UMAP space. In conclusion, this embedding-centered workflow complements black-box classification by providing quantitative, similarity-based comparisons of U₃O₈ morphologies and reduces storage space by up to 98 % for image data used in millisecond vector search comparisons.

36 MATERIALS SCIENCE

Scale sensitivity of ethanol production via consolidated bioprocessing with consideration of feedstock cost

We examine feedstock cost and minimum selling price for ethanol production from corn stover as a function of scale, stover yield, participation rate, and price incentives for two conversion technologies: a conventional base case featuring thermochemical pretreatment with added cellulase, and an advanced case featuring consolidated bioprocessing with cotreatment (C-CBP). Delivered feedstock cost ranged from $\$85$ Mg −1 at small (10 million gallons year −1 or ~38 million L year −1 ) scale with high yield and participation rates to $\$124$ Mg −1 at large scale (60 million gallons year −1 or 227 million L year −1 ) and low yield and participation rates. The minimum ethanol selling price (MESP) was approximately twofold lower for the advanced case compared with the base case. The payback period was several times lower for the advanced case compared with the base case, with increasing disparity at smaller scales, and was highly sensitive to ethanol price supports. For both C-CBP and the conventional processing paradigm, MESP decreased with increasing scale, indicating that the cost penalty due to higher feedstock transport distances was more than outweighed by lower capital costs. However, the cost penalty for operation at small scale, expressed in $ gallon −1 ethanol, is lower for C-CBP than for the conventional paradigm by roughly twofold. Particularly for initial applications of C-CBP, we speculate that this cost penalty will likely be modest compared with the anticipated benefits of small-scale operation such as increased opportunity to use existing infrastructure, easier plant siting and supply chain establishment, and lower total investment required.

biorefinery scale

Direct Air Capture Using Trapped Small Amines in Hierarchical Nanoporous Capsules on Porous Electrospun Fibers (Final Technical Report)

This report summarizes the carbon capture research and development conducted by The State University of New York at Buffalo (UB) and GTI Energy (GTI) for award “DE-FE0031969: Direct Air Capture Using Trapped Small Amines in Hierarchical Nanoporous Capsules on Porous Electrospun Fibers” sponsored by the U.S. Department of Energy (DOE). The objective of this project is to develop an innovative sorbent structure of trapped small amines in HNC embedded in PEF for DAC. This involves tailoring both sorbent and PEF materials to achieve a compact system for DAC with high capacity for CO 2 at concentrations typically available in air and at near ambient conditions. An innovative sorbent structure of trapped small amines in hierarchical nanoporous capsules (HNC) embedded in porous electrospun fibers (PEF) was developed for direct air capture (DAC). This involves tailoring both sorbent and PEF materials to achieve a compact system for DAC with high capacity for CO 2 at concentrations typically available in air and at near ambient conditions. An interfacial polymerization process was developed, which utilized loaded amines inside mesoporous silica and trimesoyl chloride (TMC) dissolved in organic solvents as the precursors, to generate a polyamide (PA) coating layer on mesoporous silica and thus trap amines. Reaction conditions, including TMC concentration, organic solvents, reaction time, etc., for interfacial polymerization were optimized to effectively trap loaded amines, and cyclic heating-cooling operation was conducted to evaluate the coating quality. Larger pore volume mesoporous silica was also synthesized to increase amine loading and thus increase CO 2 capacity. The optimized sorbent material exhibited CO 2 capacity as high as 4.88 mmol/g under humid DAC conditions and negligible loss (<1%) during 10 cyclic heating-cooling operations. The optimized PA-coated sorbent also showed fast adsorption and desorption kinetics, with <20% t1/2 increase compared to uncoated sorbent. PEF fabrication conditions, including organic solvents for dissolving core and shell polymers, voltage, distance from the nozzle to the collection panel, etc. were adjusted to better incorporate HNC. After incorporating the optimized sorbent material into PEF, the structured sorbent had a CO 2 capacity of approximately 4.0 mmol/g under humid DAC conditions, with capacity loss of 0.17% per cycle and t1/2 increase less than 10%. A techno-economic analysis (TEA) for the process design for a DAC system based on our developed sorbent structure of trapped small amines in HNC embedded in PEF was conducted. The process design included process description and major equipment sizing and energy and mass balances in addition to scale-up research results and estimated capture cost. Aspen Adsorption Simulator was used to fit the experimentally measured breakthrough curves and extract equilibrium and kinetic data of the optimized sorbent. Our results indicated that for a DAC plant with CO 2 productivity of 3,000 tonne/year, the levelized cost of CO 2 capture was $\$$612/tonne, with the largest contribution of 44.33% from the fixed operation cost. Increasing CO 2 productivity, while maintaining similar fixed operation cost, is expected to significantly reduce the CO 2 capture cost. A sensitivity study was also conducted to understand the influence of total plant cost, sorbent cost, CO 2 concentration in the feed, sorbent mat lifetime, sorbent regeneration electricity, and adsorption blower pressure drop on the levelized cost of CO 2 capture, revealing a capture cost range of $\$$520-870/tonne.

36 MATERIALS SCIENCE

Measuring type Ia supernova angular-diameter distances with intensity interferometry

This paper investigates the potential of intensity interferometry, based on the Hanbury Brown-Twiss effect, for measuring supernova sizes and distances. With optimized telescope positioning, observing strategy, and advancements in single-photon detection technology, this method can provide precise angular size measurements of supernovae with apparent magnitudes as bright as 12 mag. For type Ia supernovae, this limiting brightness corresponds to a local volume extending to redshift z∼0.004 and an anticipated discovery rate of approximately 1 event per year. The combination of angular size data with known physical dimensions enables accurate distance determination. Multiple telescope pairs at different relative positions allow tomographic mapping of the ejecta structure while reducing distance uncertainties. As type Ia supernovae serve as standardizable candles for measuring the Universe’s expansion history, combining intensity interferometry distances with the supernova Hubble diagram facilitates measurements of the Hubble constant H0.

cosmological parameters

Improved Regional Moment Tensor Inversion for Moderately Large Earthquakes in the Western United States Using a 3D Earth Model Based on Full Waveform Tomography

The nature of seismic sources for moderately large (moment magnitude, M w 5.0–6.5) events are commonly characterized by their moment tensor (MT) solutions and obtained by inversion of regional distance (200–1600 km) long‐period (20–50 s) waveforms. Regional MT estimates are often calculated from average plane‐layered, one‐dimensional (1D) velocity models. However, 1D model calculations can produce misfits in the arrival times and waveform shapes that introduce errors, particularly at longer distances or for shorter periods, which are necessary for analyzing lower magnitude events. Approximate Earth models (e.g., 1D) representing broad areas may be inadequate, particularly in the crust and uppermost mantle of tectonically complex regions. In this study, we show how a three‐dimensional (3D) Earth model obtained from full waveform inversion tomography can improve waveform fits and decrease phase errors. We developed a platform and workflow to perform routine 3D MT inversions and inverted MTs for 25 earthquakes in the western United States and seven nuclear explosions using an average 1D and a recent 3D Earth model, WUS256 (Rodgers et al., 2022). Using the 3D model improves waveform fits (variance reduction and phase time shifts) compared with the 1D model, and the 3D MT solutions are stable across large distances. This study shows that 3D models obtained from full waveform tomography can improve MTs and source characterization especially at far regional distances (>800 km).

Geosciences

Investigation of onshore wind farm wake recovery with in situ aircraft measurements during AWAKEN

The share of wind power for electricity supply is increasing worldwide. This highly variable resource requires the improved prediction of power output for network stability. The interaction between wind farm wakes and the atmospheric boundary layer (ABL) introduces uncertainties in power production that warrant detailed investigation. The flow downwind of wind farms is characterized by a reduction in wind speed and an increase in turbulence, which both vary with atmospheric conditions. During the American WAKE experimeNt (AWAKEN), the Technische Universität Braunschweig conducted measurement flights with a research aircraft upwind and downwind of onshore wind farms in the southern Great Plains in Oklahoma in the USA. This study utilizes data from 20 flights conducted at approximately hub height in September 2023 to investigate the wind field variability downwind of the wind farms and vertical profiles to observe atmospheric stratification. The flights were aligned perpendicular to the main wind direction downwind of the King Plains and Armadillo Flats wind farms. Additionally, lidar data from both upwind and downwind ground-based measurement sites and sonic anemometer data were used for comprehensive analysis. Results indicate that under stable ABL conditions, the wake persists at greater downwind distances with a higher velocity deficit in the wake relative to the undisturbed flow compared to unstable stratification. In homogeneous terrain under stable conditions, wake recovery to 95 % occurs between a distance of 4.5 and 9 km downwind of the wind farm. In the semi-complex terrain characterized by shallow hills, slopes, and valleys, the wake exhibits a higher velocity deficit compared to homogeneous terrain, while in some cases the wake was amplified by the terrain resulting in higher velocity deficit 10 km downwind of the wind farm compared to the measurements closer to the wind farm. The turbulent kinetic energy (TKE) and “TKE difference” was found to be a valuable measure in understanding wakes in a semi-complex terrain, showing a clear wake recovery and formation depending on the stratification of the ABL.

17 WIND ENERGY

Integration of Condition-Based, Diagnostic, Prognostic, And Anomaly Detection Data into Reliability Models to Support a Predictive Maintenance Context

Reliability data employed in plant reliability models are an approximated integral representation of the past industrywide operational experience, and they neglect the present asset health status (available, for example, from online monitoring data and diagnostic assessments) and forecasted health projection (when available from prognostic models). Ideally, in a predictive maintenance context, system reliability models should support decision making by propagating actual health information from the asset to the system level in order to provide a quantitative snapshot of system health and identify the most critical assets. Asset health should be informed solely by that specific asset’s current and historical performance data and should not be an approximated integral representation of the past industrywide operational experience (as currently performed by system reliability models through Bayesian updating processes). This paper proposes a reliability modeling approach that relies on asset diagnostic and prognostic assessments, along with monitoring data to measure asset health. We show how state-of-the art condition-based, diagnostic, prognostic, and anomaly detection models can be linked to system reliability models not in probability terms, but in terms of margin where margin is defined as the “distance” between the present status and an undesired event (e.g., failure or unacceptable performance). Then, we show how the propagation of margin data from the asset to the system level is performed through classical reliability models such as fault trees or reliability block diagrams. The described method is in fact able to propagate heterogenous health data from the asset to the system level in order to analytically assess system health.

97 MATHEMATICS AND COMPUTING