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At least 343 records · Page 19

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DOE OSTI2022

Upgrading the Performance and Stability of Lithium, Manganese-Rich Layered Oxide Cathodes with Combined-Formic Acid and Spinel Coating Treatment

We report improving sluggish rate performance and cycling stability of Li, Mn-rich cathode materials (LMR) is of great importance for practical implementation. Here, dual surface modification on LMR particles with formic acid washing and spinel coating improves the electrochemical performance. Dilute formic acid can remove the Li2CO3 surface impurities and selectively reduce Ni while significantly increasing specific surface area by ~32 %, unlocking more electrochemically active surfaces. Spinel coating enhances cycle stability by suppressing detrimental side reactions at electrode-electrolyte interfaces at high voltage. Post-annealing temperature was found to significantly affect the cathode performance. Higher temperature favors diffusion of transition metal (TM)/Li ions of the spinel coating from surface to the bulk, removing the coating by possible reconstruction into the layered structure and thus degrading the performance. The spinel coating also appears to increase Co 3+ segregation on the particle surface. Compared to the original material, the optimized sample demonstrates 47 % higher capacity retention at 3C and retains 89 % of initial capacity after 150 cycles at 0.5C. Besides, the specific energy density of 523 Wh kg -1 can be attained after 150 cycles at 0.5C. Moreover, the post-cycling analysis of modified sample verifies a better structural integrity with less particle cracking. Altogether, this study portrays an alternative strategy to overcome the shortcomings of LMR cathode materials.

25 ENERGY STORAGE↗

DOE OSTI2020

Particle Mass Flow Control and Measurement for High-Temperature Particle Receivers

This work is developing particle flow control and measurement methods for next-generation concentrating solar power systems employing particle-based technologies. Particle receivers are being pursued to provide substantial performance improvements through higher temperatures (>700 °C) for more efficient and cost-effective CSP systems with direct storage for electricity generation, process heating, thermochemistry, and solar fuels production. This specific work will develop technologies that enable more efficient particle receivers and scalable methods to accommodate variable irradiances during commercial on-sun operation. The development of next-generation particle-receiver systems and methods with potentially high consequences for improved performance and cost savings for CSP applications is an appropriate role for the government.

14 SOLAR ENERGY↗

DOE OSTI2022

Retrieval of the sea spray aerosol mode from submicron particle size distributions and supermicron scattering during LASIC

Abstract. Improved quantification of sea spray aerosol concentration and size is important for determining aerosol effects on clouds and the climate, though attempts to accurately capture the size distribution of the sea spray mode remain limited by the availability of supermicron size distributions. In this work, we introduce a new approach to retrieving lognormal mode fit parameters for a sea spray aerosol mode by combining submicron size distributions with supermicron scattering measurements using a Mie inversion. Submicron size distributions were measured by an ultra-high-sensitivity aerosol spectrometer (UHSAS), and supermicron scattering was taken as the difference between <10 µm and <1 µm three-wavelength integrating nephelometer measurements (NEPH). This UHSAS-NEPH method was applied during background marine periods of the Department of Energy Atmospheric Radiation Measurement Layered Atlantic Smoke Interactions with Clouds (LASIC) campaign on Ascension Island (November 2016–May 2017), when the contribution of sea spray aerosol was expected to represent a large fraction of the aerosol mass and total scattering. Lognormal sea spray modal parameters were retrieved from comparisons between nephelometer measurements and a lookup table of Mie theory-simulated scattering coefficients for low-error solutions that minimized the 0.4–1 µm residual in the UHSAS size distribution. We evaluated the UHSAS-NEPH method with a set of clean marine measurements in the North Atlantic that included supermicron size and chemical measurements, showing that measured supermicron size distributions are needed to constrain the sea spray number concentration but that mass concentration was reasonably characterized using supermicron scattering. For LASIC, the UHSAS-NEPH method retrieved sea spray mode properties for approximately 88 % of the background marine times when the scattering variability and total particle concentration were low (<± 5 Mm−1 and <400 cm−3, respectively), with mass mean diameter ranging from 0.6 to 1.9 µm (1.47 ± 0.17 µm), modal width ranging from 1.1 to 3.97 (2.4±0.3), and mass concentration ranging from 0.18 to 23.0 µg m−3 (8.37. ± 4.1 µg m−3). The measured nephelometer scattering at three wavelengths was found to constrain the mode width marginally at the largest particle sizes in the absence of additional size and chemical measurements for defining parameters for the Mie solutions. Comparing UHSAS-NEPH retrievals to those of a fitting algorithm applied only to the submicron UHSAS number size distribution showed that correlations between retrieved mass concentration and the available mass-based sea spray tracers (coarse scattering, wind speed, and chloride) are low when supermicron measurements are not considered. This work demonstrates the added value of supermicron scattering measurements for retrieving reasonable sea spray mass concentrations, providing the best-available observationally constrained estimate of the sea spray mode properties when supermicron size distribution measurements are not available.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Jet wake from linearized hydrodynamics

We explore how to improve the hybrid model description of the particles originating from the wake that a jet produced in a heavy ion collision leaves in the droplet of quark-gluon plasma (QGP) through which it propagates, using linearized hydrodynamics on a background Bjorken flow. Jet energy and momentum loss described by the hybrid model become currents sourcing linearized hydrodynamics. By solving the linearized hydrodynamic equations numerically, we investigate the development of the wake in the dynamically evolving droplet of QGP, study the effect of viscosity, scrutinize energy-momentum conservation, and check the validity of the linear approximation. We find that linearized hydrodynamics works better in the viscous case because diffusive modes damp the energy-momentum perturbation produced by the jet. We calculate the distribution of particles produced from the jet wake by using the Cooper-Frye prescription and find that both the transverse momentum spectrum and the distribution of particles in azimuthal angle are similar in shape in linearized hydrodynamics and in the hybrid model. Their normalizations are different because the momentum-rapidity distribution in the linearized hydrodynamics analysis is more spread out, due to sound modes. Since the Bjorken flow has no transverse expansion, we explore the effect of transverse flow by using local boosts to add it into the Cooper-Frye formula. After including the effects of transverse flow in this way, the transverse momentum spectrum becomes harder: more particles with transverse momenta bigger than 2 GeV are produced than in the hybrid model. Although we defer implementing this analysis in a jet Monte Carlo, as would be needed to make quantitative comparisons to data, we gain a qualitative sense of how the jet wake may modify jet observables by computing proxies for two example observables: the lost energy recovered in a cone of varying open angle, and the fragmentation function. We find that linearized hydrodynamics with transverse flow effects added improves the description of the jet wake in the hybrid model in just the way that comparison to data indicates is needed. Our study illuminates a path to improving the description of the wake in the hybrid model, highlighting the need to take into account the effects of both transverse flow and the broadening of the energy-momentum perturbation in spacetime rapidity on particle production.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Particle-based high-temperature thermochemical energy storage reactors

Solar and other renewable energy driven gas-solid thermochemical energy storage (TCES) technology is a promising solution for the next generation energy storage systems due to its high operating temperature, efficient energy conversion, ultra-long storage duration, and potential high energy density. Experimental and theoretical studies suggest that the respective gravimetric and volumetric TCES energy storage densities vary from 200 to 3000 kJ kg –1 and 1–3 GJ m –3 . Solar radiation or heat generated from electric furnaces powered by renewable electricity can be stored in the form of chemical energy through endothermic reactions, while the stored chemical energy can be converted to thermal energy via an exothermic reaction when needed. The design of highly effective reactors requires a deep understanding of materials, thermodynamics, chemical kinetics, and transport phenomena. At time of writing, TCES reactors are yet to be deployed at commercially relevant scales, leaving a substantial gap between development efforts and commercial feasibility. Therefore, this review aims to examine the state-of-the-art design and performance of particle-based TCES reactors with different reactive materials. Fundamentals related to TCES reactive materials, reaction conditions, thermodynamics and kinetics, and transport phenomena are reviewed in detail to provide a comprehensive understanding of the reactor design and operation. Five major types of TCES reactors have been comprehensively reviewed and compared, including fixed, moving, rotary, fluidized, and entrained bed reactors. Most reported prototype reactors in the literature operate at lab scale with thermal inputs below 40 kW, and scaled TCES reactors (e.g., at megawatt level) are yet to be demonstrated. The nominal reactor operating temperatures range from 300 to 1500 °C, depending on the selected chemistry, reactive material, and heat sources. To evaluate their designs, the reactors are assessed in aspects of performance, cost, and durability. Discrepancies in performance indicators of energy storage density, extent of reaction, and various energy efficiencies are highlighted. The scale-up of reactors and power block integration, which hold the key to the successful commercialization of TCES systems, are critically analyzed. Furthermore, advanced materials (both reactive materials and ceramic reactor housing materials), effective particle flow control, advanced modeling tools, and novel system design may bring significant improvement to the energy efficiency, storage density and cost competitiveness of particle-based TCES reactors.

25 ENERGY STORAGE↗

DOE OSTI2024

Mu2e: Modeling Drift of Ionized Particles with ML

The Mu2e experiment searches for charged lepton flavor violation through muon-to-electron conversion in the field of a nucleus. The signal is a monoenergetic electron with an energy of 104.97 MeV. Its momentum is reconstructed using information from drifting ionized particles in a straw tracker detector. This project analyzes the drift of ionized particles with a deep neural network to help improve the momentum reconstruction process. The model yields a 20% improvement in resolution from a reference linear model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Mu2e: Modeling Drift of Ionized Particles with ML

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

New electric force and charge exchange modules in discrete element model enables particle dynamics simulation in electric field

Discrete element modeling (DEM) is an important technique for particle dynamics simulation. The field of metal additive manufacturing often utilizes DEM to simulate the rheological behaviors of powder. Standard contact and short-range interactions are sufficient in most cases but insufficient to describe the particle dynamics with the influence of an electric field. Modeling such a system requires additional physics to describe the particle–field interactions. The relevant physics has been experimentally understood but is not yet available in DEM. Here, we develop a charge exchange and an electric force module. The electric force module governs particle response to the electric field, while the charge exchange module enables particles to acquire proper charge during contact with charged geometries. We validate the modules against analytical calculations and high-speed videos of electrostatic powder deposition experiments. Notably, the model struggles to capture the initial particle levitation. We later deploy a modified electric field, as supported by static electric field simulation, to better approximate the electric field penetration into the powder layer. This modification improves the model’s capability of simulating realistic particle levitation. The results highlight the challenges of modeling particle behaviors in the electric field while demonstrating the feasibility of obtaining quantitative results, which are difficult to measure experimentally.

charge exchange↗

DOE OSTI2020

Realizable hyperuniform and nonhyperuniform particle configurations with targeted spectral functions via effective pair interactions

The capacity to identify realizable many-body configurations associated with targeted functional forms for the pair correlation function $g_2(r)$ or its corresponding structure factor $\textit{S(k)}$ is of great fundamental and practical importance. While there are obvious necessary conditions that a prescribed structure factor at number density ρ must satisfy to be configurationally realizable, sufficient conditions are generally not known due to the infinite degeneracy of configurations with different higher-order correlation functions. A major aim of this paper is to expand our theoretical knowledge of the class of pair correlation functions or structure factors that are realizable by classical disordered ensembles of particle configurations, including exotic “hyperuniform” varieties. We first introduce a theoretical formalism that provides a means to draw classical particle configurations from canonical ensembles with certain pairwise-additive potentials that could correspond to targeted analytical functional forms for the structure factor. This formulation enables us to devise an improved algorithm to construct systematically canonical-ensemble particle configurations with such targeted pair statistics, whenever realizable. As a proof of concept, we test the algorithm by targeting several different structure factors across dimensions that are known to be realizable and one hyperuniform target that is known to be nontrivially unrealizable. Our algorithm succeeds for all realizable targets and appropriately fails for the unrealizable target, demonstrating the accuracy and power of the method to numerically investigate the realizability problem. Subsequently, we also target several families of structure-factor functions that meet the known necessary realizability conditions but are not known to be realizable by disordered hyperuniform point configurations, including $\textit{d}$-dimensional Gaussian structure factors, $\textit{d}$-dimensional generalizations of the two-dimensional one-component plasma (OCP), and the $\textit{d}$-dimensional Fourier duals of the previous OCP cases. Moreover, we also explore unusual nonhyperuniform targets, including “hyposurficial” and “antihyperuniform” examples. In all of these instances, the targeted structure factors are achieved with high accuracy, suggesting that they are indeed realizable by equilibrium configurations with pairwise interactions at positive temperatures. Remarkably, we also show that the structure factor of nonequilibrium perfect glass, specified by two-, three-, and four-body interactions, can also be realized by equilibrium pair interactions at positive temperatures. In this work, our findings lead us to the conjecture that any realizable structure factor corresponding to either a translationally invariant equilibrium or nonequilibrium system can be attained by an equilibrium ensemble involving only effective pair interactions. Our investigation not only broadens our knowledge of analytical functional forms for $g_2(r)$ and $\textit{S(k)}$ associated with disordered point configurations across dimensions but also deepens our understanding of many-body physics. Moreover, our work can be applied to the design of materials with desirable physical properties that can be tuned by their pair statistics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Advanced modeling of field enhanced thermionic emission

Shaped emitters are of interest to a broad range of applications in vacuum electronic devices. In particular, thermionic energy converters (TECs) take advantage of shaped emitters to increase the local surface field, thereby extracting more current for a given cathode temperature and applied voltage. However, modeling these devices is challenging; Warp [J.-L. Vay, D. P. Grote, R. H. Cohen, and A. Friedman, Comput. Sci. Discov. 5, 014019 (2012)] is a fully 3D particle-in-cell code capable of handling a wide range of physics problems and is well suited to modeling TECs. Additionally, recent improvements to Warp have enabled the accurate modeling of emitters with arbitrary curved surfaces. Specifically, the inclusion of subgrid resolution for computing the electrostatic potential and the ability to apply mesh refinement for specific areas of interest allow for a more accurate solution to the fields on these surfaces. These improvements coupled with Warp’s ability to handle variable particle weights make it an ideal candidate for simulating these complex devices. In this paper, the authors study the applicability of different subgrid configurations for simulating shaped emission surfaces and field convergence for different mesh-refinement techniques. They then implement a custom weighting algorithm that allows for uniform sampling of emission surfaces with a large variation in the surface electric field. They then use this algorithm to study emission for curved emitters in both the field-enhancement regime and the space-charge regime.

Edelen, Jonathan P. (ORCID:0000000215180652)↗

DOE OSTI2026

Improving missing transverse momentum estimation with a deep neural network

At hadron colliders, the net transverse momentum of particles that do not interact with the detector (missing transverse momentum, $^→_𝑝$$^{miss}_{T}$) is a crucial observable in many analyses. In the standard model, $^→_𝑝$$^{miss}_{T}$ originates from neutrinos. Many beyond-the-standard-model particles, such as dark matter candidates, are also expected to leave the experimental apparatus undetected. This paper presents a novel deep neural network based $^→_𝑝$$^{miss}_{T}$ estimator, DeepMET, developed by the CMS Collaboration at the LHC. The DeepMET algorithm produces a weight for each reconstructed particle based on its properties. The estimator is based on the negative vector sum of the weighted transverse momenta of all reconstructed particles in an event. Compared with other estimators currently employed by CMS, DeepMET improves the $^→_𝑝$$^{miss}_{T}$ resolution by 10%–30%, shows improvement for a wide range of final states, is easier to train, and is more resilient against the effects of additional proton-proton interactions accompanying the collision of interest.

artificial neural networks↗

DOE OSTI2023

Improved Separation between Recycled Anode and Cathode Materials from Li-Ion Batteries Using Coarse Flake Particle Flotation

Not provided.

Chemistry↗

DOE OSTI2022

Promoting Reversibility of Multielectron Redox in Alkali-Rich Sulfide Cathodes through Cryomilling

We report conventional cathodes for Li-ion batteries (LIBs) are reaching their theoretical capacity limits. One way to meet the growing demands for high-capacity LIBs is by developing so-called Li-rich cathode materials that greatly benefit from additional capacities from anionic moieties in the structure. Li-rich materials are intrinsically subject to higher degrees of (de)intercalation, leaving the particles more prone to fractures and thus rapid capacity fade. Alkali-rich LiNaFeS 2 reversibly cycles with capacities exceeding 300 mAh g -1 , but its capacity fades faster than an isostructural material Li 2 FeS 2 . Using synchrotron-based transmission X-ray microscopy (TXM), we demonstrate that the capacity fade of LiNaFeS 2 stems from particle fractures in the first charge cycle. We improve the cycling performance of LiNaFeS 2 by means of cryomilling, which enhances capacity retention at cycle 50 by 76%. Through crystallographic and morphological characterization techniques, we confirm that cryomilling not only decreases particle and crystallite size while increasing microstrain but also prevents particles from fracturing. Cryomilling is a powerful tool to engineer nanoscale battery materials, and TXM allows the direct observation of morphological changes of the particles, which can be leveraged to develop next-generation cathode materials for LIBs.

25 ENERGY STORAGE↗

DOE OSTI2024

Density profiles in stellarators: an overview of particle transport, fuelling and profile shaping studies at TJ-II

We provide an overview of activities carried out at the TJ-II stellarator for improving our understanding of- and developing plasma physics models for particle density profiles in stellarators. Namely, we report on recent progress in turbulent particle transport simulation, validation of pellet deposition models, density profile shaping for performance control and new experimental techniques for edge turbulence and plasma-neutral interaction.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Algorithmic and GPU enhancements for molecular dynamics in Cabana and LAMMPS

The focus of this milestone was to implement and test new algorithms and optimizations for improved GPU performance by molecular dynamics (MD) and related particle codes. The work was done in the CoPA Cabana library, the CabanaMD mini-app which uses Cabana to implement and benchmark prototypical MD models, and the LAMMPS MD code which is used by the ECP EXAALT project as well as for materials modeling generally. Efforts included (a) implementation of new or optimized algorithms for fundamental MD kernels like neighbor-list building and FFTs which are also widely used in other particle methods, (b) performance testing of data structure layouts for both simple pairwise and computationally intense neural network potentials, (c) optimizations aimed at improving GPU performance for models with small atom counts, and (d) optimizations specific to the SNAP interatomic potential due to its importance for the EXAALT project.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Calorimetric Identification of Composite Nuclei in LAr

In neutrino-nucleus interactions, Final State Interactions (FSI) can cause nucleons to scatter or form heavier composite particles like deuterons and tritons. Observing these particles would provide direct evidence of FSI and help improve interaction models, which is essential for precise neutrino energy reconstruction in future experiments like DUNE. Our Goal: Develop an analysis to detect particles heavier than protons in ICARUS data to better constrain FSI models.

McCright, Hannah [Maryland U., College Park]↗

DOE OSTI2025

Inching toward the QCD axions with axion magnetic resonance in helioscopes

Utilizing a helical magnet profile to enhance axion-photon conversion showed great promise in laboratory searches for high axion masses. We extend the mechanism, known as the axion-magnetic resonance (AMR), from laser experiments to axion helioscopes and demonstrate its potential in covering QCD axion parameter space. Specifically, we apply AMR to the CAST experiment legacy, make projections for the upcoming IAXO experiment, and assess its implications for both axion-like particles and QCD axions. We observe considerable improvement in the experiment’s sensitivity reach in all cases.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Transient Lattice Response upon Photoexcitation in CuInSe 2 Nanocrystals with Organic or Inorganic Surface Passivation

CuInSe 2 nanocrystals offer promise for optoelectronics including thin-film photovoltaics and printed electronics. Additive manufacturing methods such as photonic curing controllably sinter particles into quasi-continuous films and offer improved device performance. To gain understanding of nanocrystal response under such processing conditions, we investigate impacts of photoexcitation on colloidal nanocrystal lattices via time-resolved X-ray diffraction. We probe three sizes of particles and two capping ligands (oleylamine and inorganic S 2- ) to evaluate resultant crystal lattice temperature, phase stability, and thermal dissipation. Elevated fluences produce heating and loss of crystallinity, the onset of which exhibits particle size dependence. We find size-dependent recrystallization and cooling lifetimes ranging from 90 to 200 ps with additional slower cooling on the nanosecond time scale. Sulfide-capped nanocrystals show faster recrystallization and cooling compared to oleylamine-capped nanocrystals. Using these lifetimes, we find interfacial thermal conductivities from 3 to 28 MW/(m 2 K), demonstrating that ligand identity strongly influences thermal dissipation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗