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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 829 records · Page 46

Multiscale modeling of packed-bed microwave reactors and estimation of intrinsic materials' permittivity

Modeling of packed-bed microwave reactors relies on an accurate representation of particle size, shape, and distribution within the bed, as well as the particles' dielectric properties. The measured permittivity of microwave susceptors (powders or structured materials) depends on the geometric features of the particles and the porosity of the bed, as well as the specific form factor of a structured material. These are effective properties and cannot be used to analyze other reactor configurations unless the geometric effects are removed. Therefore, we introduce a methodology for extracting the intrinsic particle permittivity from experimentally measured effective permittivity by combining cavity-based measurements with multiscale simulations and machine learning. Further, we develop the first multiscale model of packed-bed microwave reactors that incorporate particle effects (geometric features, random packing, and particle contact). This approach bridges macroscopic observables with mesoscopic physics, enabling analysis of local hotspots, arcing, and contact effects that control reactor performance. Using polymer-based spherical activated carbon (PBSAC) and silicon carbide (SiC) as examples, we demonstrate that the inferred particle permittivity is consistent with independent experimental heating profiles we collect from microwave reactors without adjustable parameters. Finally, this methodology establishes a foundation for predictive, multiscale design of microwave packed-bed reactors that explicitly accounts for particle-scale effects, enabling the estimation of intrinsic permittivity for the first time.

97 MATHEMATICS AND COMPUTING↗

The Leading Modes of Asian Summer Monsoon Variability as Pulses of Atmospheric Energy Flow

Monsoon rainfall anomalies are often organized into dynamical modes that are more predictable than rainfall at specific locations. Here a linear response function (LRF) is constructed to extract the neutral modes (NM) of the dynamical atmospheric system and their optimal forcing that govern precipitation variability, providing a dynamical underpinning for the empirically derived, recurrent rainfall patterns. The leading mode (NM1) features a shift in the Atlantic ITCZ, a drying over the Indian Ocean and Indian subcontinent, and a “South-Flood-North Drought (SFND)” pattern over eastern China, a pattern inferable from changes in the atmospheric energy flow forced by the corresponding optimal forcing and further enhanced by the water vapor and cloud feedbacks. Moreover, the slow evolving component of the NM1 in response to CO2 forcing can be skillfully predicted by running the ocean heat uptake through the LRF, implicating a deterministic ocean dynamic source for the NM1-like trend under climate warming.

monsoon mode of variability, EBM, climate change, ↗

Probing activated radioprotection of simple hydrophilic phosphonic acids in aqueous solution

Prior exploration into the radiation chemistry of the ligand octylphenyl-N,N-diisobutylcarbamoylmethyl phosphine oxide (CMPO) and its analogues demonstrated their ability to undergo activated radioprotection in an organic solvent – a feature most advantageous for spent nuclear fuel reprocessing scenarios. This phenomenon was dependent on these organophosphorus compounds forming a sacrificial complex involving extracted nitric acid and the presence of an adjacent phenylphosphine oxide motif in the molecule. However, the hydrophobic nature of these compounds prevented elucidation of which components were essential for activated radioprotection; for example, does the phenylphosphine oxide motif only require protonation, or simply the presence of complexed nitrate anion(s), or both? To begin to address these questions, we report on the effect of dissolved nitrate on the radiation chemistry of a series of simple hydrophilic phosphonic acids (methyl, ethyl, phenyl, and benzyl) in aqueous solution. An extensive suite of gamma irradiations supported by high performance liquid chromatography and nuclear magnetic resonance techniques was used to demonstrate that all four compounds were unable to undergo activated radioprotection. While some nitrate protection was observed, this was attributed to changes in the available suite of radiolysis products, and not to the formation of nitrate-phosphonic acid sacrificial complexes. The absence of activated radioprotection and evidence for the formation of a [PhPA•NO 3 -] complex further supports the necessity of complex formation to activate the radioprotection mechanism.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Comparison of three measurement modalities for 3D characterization of manufactured features and process-induced porosity in titanium alloy additively manufactured parts

Nondestructive characterization of internal features and defects within complex components is vital for many industrial applications, particularly with the advent of additive manufacturing (AM) technologies. However, community understanding of the limitations of nondestructive methods such as X-ray Computed Tomography (CT) can be limited in certain industrial sectors as these may be emergent applications. In this paper, we investigate the limits of X-ray CT measurements and compare extracted data with mechanical polishing serial sectioning (MPSS) and confocal laser scanning microscopy (CLSM). The test object is an additively manufactured titanium alloy disk that contains both process-induced porosity and machined features, including focused ion beam milled features designed to probe the resolution limits of X-ray CT. Results show that each of these characterization techniques has advantages and disadvantages. We compare data acquisition times, spatial resolution, geometric measurement accuracy and defect visualization fidelity across these modalities to establish a practical framework.

Additive manufacturing↗

Circular dichroism in photoelectron images from aligned nitric oxide molecules

We have used velocity map photoelectron imaging to study circular dichroism of the photoelectron angular distributions (PADs) of nitric oxide following two-color resonanceenhanced two-photon ionization via selected rotational levels of the A 2 Σ + , v' = 0 state. By using a circularly polarized pump beam and a counter-propagating, circularly polarized probe beam, cylindrical symmetry is preserved in the ionization process, and the images can be reconstructed using standard algorithms. The VMI set up enables individual ion rotational states to be resolved with excellent collection efficiency, rendering the measurements considerably simpler to perform than previous measurements conducted with a conventional photoelectron spectrometer. The results demonstrate that circular dichroism is observed even when cylindrical symmetry is maintained, and serve as a reminder that dichroism is a general feature of the multiphoton ionization of atoms and molecules. Furthermore, the observed PADs are in good agreement with calculations based on parameters extracted from previous experimental results obtained by using a time-offlight electron spectrometer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Rapid subsurface analysis of frequency-domain thermoreflectance images with K-means clustering

K-means clustering analysis is applied to frequency-domain thermoreflectance (FDTR) hyperspectral image data to rapidly screen the spatial distribution of thermophysical properties at material interfaces. Performing FDTR while raster scanning a sample consisting of 8.6 μm of doped-silicon (Si) bonded to a doped-Si substrate identifies spatial variation in the subsurface bond quality. Routine thermal analysis at select pixels quantifies this variation in bond quality and allows assignment of bonded, partially bonded, and unbonded regions. Performing this same routine thermal analysis across the entire map, however, becomes too computationally demanding for rapid screening of bond quality. To address this, K-means clustering was used to reduce the dimensionality of the dataset from more than 20 000 pixel spectra to just K = 3 component spectra. The three component spectra were then used to express every pixel in the image through a least-squares minimized linear combination providing continuous interpolation between the components across spatially varying features, e.g., bonded to unbonded transition regions. Fitting the component spectra to the thermal model, thermal properties for each K cluster are extracted and then distributed according to the weighting established by the regressed linear combination. Thermophysical property maps are then constructed and capture significant variation in bond quality over 25 μm length scales. The use of K-means clustering to achieve these thermal property maps results in a 74-fold speed improvement over explicit fitting of every pixel.

36 MATERIALS SCIENCE↗

DarkSide: Latest results and future perspectives

DarkSide is direct-detection dark-matter experimental project based on radiopure argon. The main goal of the DarkSide program is the detection of rare nuclear elastic collisions with hypothetical dark-matter particles. The present detector, DarkSide-50, placed at Laboratori Nazionali del Gran Sasso (LNGS), is a dualphase time projection chamber (TPC) filled with ultra-pure liquid argon, extracted from underground sources. Surrounding the TPC to suppress the background there are neutron and muon active vetoes. One of argon key features is the capability to distinguish between electron and nuclear recoils, exploiting the different shapes of the signals. DarkSide-50 new results, obtained using a live-days exposure of 532.4 days, are presented. This analysis sets a 90% C.L. upper limit on the dark matter-nucleon spin-independent cross-section of 1.1 × 10 -44 cm 2 for a WIMP mass of 100 GeV/c 2 . The next phase of the project, DarkSide-20k, will be a new detector with a fiducial mass of ~ 20 tons, equipped with cryogenic silicon photomultipliers (SiPM).

79 ASTRONOMY AND ASTROPHYSICS↗

Predicting future well performance for environmental remediation design using deep learning

Here in this study, we developed a deep learning (DL) framework with a multi-channel three-dimensional convolutional neural network (MC3D-CNN) to predict well performance and thereby assist future environmental remediation design. Such prediction of extraction well performance at designated locations is critical for configuring pump-and-treat (P&T) well network design and operation, setting reasonable target closure dates for overall remedying, and estimating remedy costs. The framework is developed with operational and monitoring data routinely collected during P&T remedy operations, including well extraction and injection rates as well as in situ contaminant concentrations. Traditionally, the collected data were rarely used for purposes other than assessing past well performance and the accuracy of the conceptual site model. However, recent advances in data-driven computational approaches enable better use of the large datasets to inform future well performance, enhance site characterization, and improve remediation planning. In this study, we established a DL framework to integrate transient three-dimensional contaminant plumes and multiple aquifer properties (e.g., hydraulic conductivity and hydrostratigraphic maps) to identify characteristic patterns controlling and representing extraction well mass recovery, aiming at providing future mass recovery estimates for existing wells and candidate wells at any proposed locations. We evaluated our framework by using a realistic synthetic dataset generated from a well-calibrated flow and transport model used in the 200 West Area of the U.S. Department of Energy’s Hanford Site in southeastern Washington state. The multi-channel feature in our framework allows integration of various types and temporal densities of training datasets for DL model development. Overall, we found that the trained DL model achieved an accuracy of over 90% in ranking extraction well performance in validation datasets, and over 80% in predicting high-performance-ranking well locations. This data-informed approach provides a flexible tool to support adaptive site management, streamline decision-making, and potentially reduce remediation time and costs. Our DL framework can be used as a filtering tool to improve the current P&T network optimization design by reducing the number of candidate well locations.

54 ENVIRONMENTAL SCIENCES↗

Adaptive Online Multivariate Signal Extraction With Locally Weighted Robust Polynomial Regression

High-frequency, multivariate data collected in real-time and used to control or make decisions regarding a process’ operation often contain some noise and outliers. Thus, a method to extract the signal is needed in order to reduce the number and magnitude of control-based adjustments that are implemented. Such a method must be (i) online, depending only on past and current observations; (ii) fast, producing a smooth value more quickly than the measurement frequency; (iii) robust, ignoring brief bursts of erroneously measured values; (iv) multivariate, ignoring observations that are jointly unusual; (v) adaptive, adjusting to periods of rapid fluctuation in the signal versus periods of stability; and (vi) purely data-driven, not incorporating any information about the process from which the data are collected. Most existing methods are only able to address a subset of these six features. Furthermore, we also require the method to be nonlinear, providing a local nonlinear estimate of the signal. In this work, we propose a novel, real-time signal extraction method based on a local, robust polynomial fit. We demonstrate the performance of our method compared to a state-of-the-art competitor through simulation. For illustration, the methodology is applied to data collected from a reverse osmosis water treatment process.

97 MATHEMATICS AND COMPUTING↗

Data processing pipeline for Tianlai experiment

The Tianlai project is a 21cm intensity mapping experiment for detecting dark energy by measuring the baryon acoustic oscillation (BAO) features in the large scale structure power spectrum. This experiment provides an opportunity to test the data processing methods for cosmological 21cm signal extraction, which is still a great challenge in current radio astronomy research. The 21cm signal is much weaker than the foregrounds and easily aected by the imperfections in the instrumental responses. Furthermore, processing the large volumes of interferometer data poses a practical challenge. We have developed a data processing pipeline called tlpipe to process the drift scan survey data from the Tianlai experiment. It performs oine data processing tasks such as radio frequency interference (RFI) agging, array calibration, binning, and map-making, etc. It also includes utility functions needed for the data analysis, such as data selection, transformation, visualization and others. A number of new algorithms are implemented, for example the eigenvector decomposition method for array calibration and the Tikhnov regularization for m-mode analysis. In this paper we describe the design and implementation of the pipeline and illustrate its functions with some analysis of real data. Finally, we outline directions for future development of this publicly code.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Photoinduced Charge Transfer versus Fragmentation Pathways in Lanthanum Cyclopentadienyl Complexes

This study compares two competing pathways of photoexcitations in gas-phase metal–organic complexes: first, a sequence of phonon-assisted electronic transitions leading to dissipation of the energy of photoexcitations and, second, a sequence of light-driven electronic transitions leading to photolysis. Phonon-assisted charge carrier dynamics is investigated by combination of the density matrix formalism and on-the-fly nonadiabatic couplings. Light-driven fragmentation is modeled by a time-dependent excited-state molecular-dynamics (TDESMD) algorithm based on Rabi theory and principles similar to the trajectory surface hopping approximation. Numerical results indicate that, under the medium intensity of the laser field, light-driven electronic transitions are more probable than phonon-assisted ones. The formation of multiple products is observed in TDESMD trajectories. Simulated mass spectra are extracted from TDESMD simulations and compared to experimental photoionization time-of-flight (PI-TOF) mass spectra. It is found that several features in the experimental mass spectra are reproduced by the simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Esterification of 3-quinuclidinol, a marker for the incapacitant BZ, for analysis by EI-GC-MS in OPCW test matrices

The analysis by EI-GC-MS of 3-quinuclidinol (3Q), a marker for the riot control and incapacitating agent quinuclinidyl benzilate (BZ), using several, new acylation strategies is described. After evaluating and optimizing conditions for the acylations, these were tested on their ability to successfully derivatize 3Q in three different matrices featured in the 44th Organisation for the Prohibition of Chemical Weapons (OPCW) proficiency test (PT). As 3Q is a highly polar compound, the work here describes acylation strategies that generate 3Q analogs with superior gas chromatographic profiles relative to the underivatized material. The acyl groups studied in this work included acetyl, benzoyl, pentafluorobenzoyl and the bis(3,5-trifluoromethyl)benzoyl. The acylated 3Q products provide sharp, detectable peaks with significantly different retention times from that of the unmodified 3Q. Thus, the retention times for acetyl-, benzoyl-, pentafluorobenzoyl- and 3,5-bis(trifluoromethyl)benzoyl-3Q were determined to be 15.9, 24.9, 22.8 and 22.1 min respectively, in stark contrast to the unmodified 3Q which provides a sharp peak with a retention time centered at ~ 13.5 min only at high concentrations (> 10 µg/mL or µg/g) while a broad peak (RT ~ 15–15.5 min) at low concentrations (< 5 µg/mL or µg/g). The developed protocol was used to derivatize 3Q in three separate matrices. The first two matrices were liquid samples featured during the 44th OPCW PT at two separate concentrations in each (5 and 50 µg/mL). The last matrix was a soil sample featured in the same 44th OPCW PT wherein the 3Q had been spiked at a 12 µg/g concentration. The approach involves the extraction of 3Q from all matrices followed by its acylation resulting in a second reportable analytical method for an OPCW PT. The presented derivatization strategies should find wide applicability particularly in laboratories involved with the analysis of this chemical weapon agent degradation product and those participating in the yearly OPCW PTs.

3-quinuclidinol↗

Constraining neutrino-nucleon form factors with charged-current scattering at the Electron-Ion Collider

Next-generation neutrino oscillation experiments such as the Deep Underground Neutrino Experiment require percent-level knowledge of neutrino-nucleon interaction cross sections. The nucleon axial form factor 𝐹 𝐴 ⁡(𝑄 2 ), parametrized by the axial mass 𝑀 𝐴 , is the dominant source of uncertainty in the quasielastic channel, and the parity-violating structure function 𝑥⁢𝐹 3 is poorly constrained on free nucleons. We propose using charged-current (CC) electron-proton scattering at the Electron-Ion Collider (EIC) to address both problems simultaneously. The measurement exploits three key features of the EIC: (1) helicity-selective electron bunches provide in situ electromagnetic background rejection; (2) a longitudinally polarized proton target enables extraction of 𝐹 𝐴 ⁡(𝑄 2 ) through the target-spin asymmetry 𝐴 𝑈⁢𝐿 ; and (3) the 𝑦-distribution leverage in CC deep inelastic scattering (DIS) separates 𝐹 2 and 𝑥⁢𝐹 3 on a free proton, without nuclear corrections. Using a Fisher information analysis at $\sqrt{𝑠}$ =141 GeV with 500 fb −1 of integrated luminosity, we project the Cramér-Rao statistical floor of 𝛿⁢𝑀 𝐴 ≈0.03 GeV (3%). Incorporating first-order realistic detector effects, such as zero-degree calorimeter acceptance, 𝑄 2 smearing (5%), and background noise from helicity subtraction, the projected sensitivity is severely background-limited due to the small signal-to-background ratio (𝑆/𝐵 ≈ 3 ×10 −4 ) in the elastic channel. Achieving competitive sensitivity (𝛿⁢𝑀 𝐴 ≈ 0.14 GeV) would require ∼10 −7 background suppression, 3 orders of magnitude beyond current projections. The CC DIS 𝑦 distribution provides subpercent extraction of 𝑥⁢𝐹$^{𝑊^{−}}_{3}$ over 0.05 < 𝑥 < 0.5, representing the most robust electroweak measurement in the near term.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Anomalous thermal effect in Zr Te 5 observed via photothermal measurements

In this study, we explore the magneto-thermoelectric power (MTP) of $ZrTe$ 5 , a canonical Dirac semimetal, through a novel photothermal technique. Unlike conventional thermoelectric studies that rely on on-chip heaters and are limited by fabrication processes, especially for stress-sensitive materials, our approach utilizes photothermal effects to induce temperature gradients. Our experiments, applying a magnetic field approximately parallel and transverse to the photocurrent detection direction, reveal that the photothermal method efficiently and reliably extracts both diagonal and off-diagonal components of the thermoelectric coefficient of $ZrTe$ 5 . Here, we observe that the longitudinal MTP reproduces features previously reported in thermal transport studies, while the photoinduced transverse MTP confirms the anomalous Nernst effect. This photothermal measurement technique opens new avenues for investigating transport properties in a wide range of quantum materials, both in 3D and 2D systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Azimuthal correlations of prompt D mesons with charged particles in pp and p–Pb collisions at \({\sqrt{s_\mathrm{NN}}} = 5.02\ \hbox {TeV}\)

The measurement of the azimuthal-correlation function of prompt D mesons with charged particles in pp collisions at \(\sqrt{s} =5.02\ \hbox {TeV}\) and p–Pb collisions at \(\sqrt{s_{\mathrm{NN}}} = 5.02\ \hbox {TeV}\) with the ALICE detector at the LHC is reported. The \(\mathrm{D}^{0}\) , \(\mathrm{D}^{+} \) , and \(\mathrm{D}^{*+} \) mesons, together with their charge conjugates, were reconstructed at midrapidity in the transverse momentum interval \(3< p_\mathrm{T} < 24\ \hbox {GeV}/c\) and correlated with charged particles having \(p_\mathrm{T} > 0.3\ \hbox {GeV}/c\) and pseudorapidity \(|\eta | < 0.8\) . The properties of the correlation peaks appearing in the near- and away-side regions (for \(\Delta \varphi \approx 0\) and \(\Delta \varphi \approx \pi \) , respectively) were extracted via a fit to the azimuthal correlation functions. The shape of the correlation functions and the near- and away-side peak features are found to be consistent in pp and p–Pb collisions, showing no modifications due to nuclear effects within uncertainties. The results are compared with predictions from Monte Carlo simulations performed with the PYTHIA, POWHEG+PYTHIA, HERWIG, and EPOS 3 event generators.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

A High-Throughput Computing Infrastructure to Generate Custom, Open Community Geothermal Datasets

The most significant challenge facing geothermal research, development, and deployment is a lack of comprehensive datasets describing the geological and economical properties of North America. Automated knowledge base construction, the process of designing algorithms to analyze text and images to programmatically build new datasets, is one possible solution to this problem. The xDD library of full-text scientific articles (https://xdd.wisc.edu) is one of the largest collections of open and controlled-access scientific documents available for knowledge base construction in the world, but it has been underutilized by experts in geothermal research. The xDD development team attributed the lack of engagement by software developers and geothermal researchers to two perceived shortcomings of the system. First, the workflow for obtaining data from xDD for local development and testing of data mining applications was unnecessarily abstruse and required significant manual intervention by xDD systems administrators. Second, although xDD already held articles from a broad cross-section of scientific literature with an emphasis on the geosciences, it did not have an explicit set of geothermal research documents that could serve as the nucleus of a geothermal data mining application. To address these issues, the Automated Data Extraction PlaTform (ADEPT) was proposed to extend the data distribution capabilities of the xDD system. The ADEPT extension added the following four key features to xDD: 1) integration of National Geothermal Data System (NGDS) documents into the xDD library to provide an explicitly geothermally-themed collection; 2) improved RESTful (i.e., https-protocol driven) web services for external partners to access xDD data for machine learning application development; 3) a web platform for end-users and xDD administrators to coordinate the development of data mining applications from the initial step of browsing available documents to the final stage of deploying a production-quality machine learning application on high-throughput computing infrastructure; and 4) the development of demonstration data mining applications to illustrate the new workflow to potential collaborators. A total of 21,674 geothermal documents from NGDS were fully ingested into the xDD library and the associated metadata is publicly available through the xDD web services; furthermore, the ADEPT web platform is now publicly accessible and fully live at https://xdd.wisc.edu/adept/.

15 GEOTHERMAL ENERGY↗

Automatic Échelle Spectrograph Wavelength Calibration

Time-domain astronomy and the increasing number of exoplanet candidates call for reliable, robust, and automatic wavelength calibration. We present an algorithm for wavelength-calibrating échelle spectrographs that uses order-by-order extracted spectra and a list of laboratory wavelengths. Our approach is fully automatic and does not need the pixel locations of certain spectral features with which to anchor the wavelength solution, nor the true order number of each diffraction order. We use spectral features that are duplicated in adjacent orders to establish the scale-invariant component of the wavelength solution. We then match the central wavelengths of spectral features to laboratory wavelengths to establish the scale and higher-order components of the wavelength solution. We demonstrate our method on the four spectrographs of Las Cumbres Observatory’s Network of Robotic Échelle Spectrographs (NRES), on the High Accuracy Radial Velocity Planet Searcher (HARPS) spectrograph, and on synthetic data. We obtain a velocity-equivalent precision of ∼10 m s{sup −1} on NRES. We achieve ∼1 m s{sup −1} on HARPS, which agrees with the precision reported by the HARPS team. On synthetic data, we achieve the velocity precision set by Gaussian centroiding errors. Our algorithm likely holds for a wide range of spectrographs beyond the five presented here. We provide an open-source Python package, xwavecal, which outputs wavelength-calibrated spectra as well as the wavelengths of spectral features.

79 ASTRONOMY AND ASTROPHYSICS↗

BatteryPro: A Python Toolkit for Battery Data Analysis and Machine Learning Predictions

Analyzing battery test data for research & development can be time-consuming since battery tests often run on the order of months to years, generating large volumes of data. BatteryPro is a comprehensive Python package and software designed to facilitate advanced analysis and performance predictions for battery test data. Developed for battery researchers, it supports data types from widely used battery testing instruments, including MACCOR and Biologic cycling systems. The software provides a variety of tools for extracting and plotting key battery parameters such as time, voltage, capacity, current, and pressure. In addition to its extensive data analysis capabilities, BatteryPro features a dedicated machine learning module that employs a Bayesian Gaussian Mixture Model (GMM) to predict battery performance and degradation. Users can generate synthetic capacity fade data, calculate fade metrics, and leverage predictive models to forecast long-term battery behavior. The software's graphical user interface (GUI) enhances usability, allowing researchers to upload, merge, and analyze multiple data files with full customizability. The GUI also supports machine learning predictions, enabling users to fit models and make predictions based on selected data and parameters. BatteryPro is built using QtDesigner, scikit-learn, matplotlib, and pandas, ensuring a high level of customization, flexibility, and accuracy in battery data analysis. This tool aims to empower researchers with the ability to perform detailed battery analysis and make informed predictions, ultimately advancing the field of battery research.

25 - ENERGY STORAGE↗