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At least 1,297 records · Page 72

Reaction inhomogeneity coupling with metal rearrangement triggers electrochemical degradation in lithium-rich layered cathode

High-energy density lithium-rich layered oxides are among the most promising candidates for next-generation energy storage. Unfortunately, these materials suffer from severe electrochemical degradation that includes capacity loss and voltage decay during long-term cycling. Present research efforts are primarily focused on understanding voltage decay phenomena while origins for capacity degradation have been largely ignored. Here, we thoroughly investigate causes for electrochemical performance decline with an emphasis on capacity loss in the lithium-rich layered oxides, as well as reaction pathways and kinetics. Advanced synchrotron-based X-ray two-dimensional and three-dimensional imaging techniques are combined with spectroscopic and scattering techniques to spatially visualize the reactivity at multiple length-scales on lithium- and manganese-rich layered oxides. These methods provide direct evidence for inhomogeneous manganese reactivity and ionic nickel rearrangement. Coupling deactivated manganese with nickel migration provides sluggish reaction kinetics and induces serious structural instability in the material. Our findings provide new insights and further understanding of electrochemical degradation, which serve to facilitate cathode material design improvements.

25 ENERGY STORAGE↗

An Ultrastable Aqueous Iodine-Hydrogen Gas Battery

Rechargeable hydrogen gas batteries are highly desirable for large-scale energy storage because of their long life cycle, high round trip efficiency, fast reaction kinetics, and hydrogen gas profusion. Coupling advanced cathode chemistries with hydrogen gas anode is an emerging and exciting area of research. Here, a novel high-performance aqueous iodine-hydrogen gas (I 2 -H 2 ) battery using iodine as cathode and hydrogen gas as the electrocatalytic anode in environmentally benign aqueous electrolytes is reported. The working chemistry of the battery involves I 2 /I - solid-liquid reactions occurring over the cathode along with H 2 /H 2 O gas-liquid reactions at the anode, achieving a high rate performance of 100 C and long-lasting stability of over 60 000 cycles. Additionally, the static aqueous I 2 -H 2 battery displays a volumetric capacity of 15.5 Ah L -1 along with good self-healing capability towards cell overcharge. The current battery design exhibits robust electrochemical performance irrespective of acidic, neutral, and alkaline electrolyte systems. This study paves the way towards the industrialization of economically effective, high-power density, and long-term I 2 -H 2 batteries for large-scale energy storage applications.

08 HYDROGEN↗

Design of a Compact Dry Cooler With an Aluminum Heat Exchanger Core for a Supercritical CO2 Power Cycle Is Evaluated for a Concentrating Solar Power Application

Abstract As the supercritical CO2 power cycle develops and the component technologies mature, there is still a need to reduce the associated capital and operating costs to maintain a competitive levelized cost of electricity (LCOE) in order to enter the market. When considering concentrating solar power (CSP) coupled with an sCO2 power block and sensible thermal storage, the technology presents a clean source for utility-scale power generation to support baseload or peak-load electrical demand. However, the LCOE of the technology is still considered higher than the competing technologies and should be reduced to better compete in the market; 2030 targets for dispatchable solar plants are 5¢/kWh for baseload CSP and 10¢/kWh for peaker plants, as set by the United States Department of Energy. In response to this need, this study is targeting improvements in the power cycle precooler to reduce power block contribution to LCOE. This study considers a dry cooler, as CSP plants are sensitive to water consumption because many installations are slated for remote or arid locations where solar irradiance is very high, but water is scarce. Furthermore, the power block footprint for an sCO2 system is quite compact, especially as compared to a steam cycle. Therefore, there is interest in installing a more compact dry cooler that is proportional to the reduced footprint sCO2 power block, while conventional dry coolers are an order of magnitude larger. The competing goals of size, performance, and cost were considered in this study to develop a compact dry cooler that can easily be packaged with the power block, significantly reducing the installation and transport cost compared to the current state of the art, while maintaining or improving upon the heat transfer performance and impact on plant LCOE. This paper details the high-level findings of a large dry cooler sensitivity study for design point selection, design of the compact dry cooler, expected year-round performance for the dry cooler and the power cycle, and the predicted LCOE for a 30-year plant life. It was found that an aluminum heat exchanger core can be suitably designed to meet the pressure and temperature requirements for a precooler in an sCO2 recompression Brayton cycle. The dry cooler assembly was found to have improved heat transfer performance, allowing for increased cycle efficiencies and a reduced plant LCOE. When coupled with a centrifugal blower and compact transition duct, the dry cooler assembly was able to reduce the installation footprint by over 50%.

14 SOLAR ENERGY↗

Enabling AI-Accelerated Multiscale Modeling of Thrombogenesis at Millisecond and Molecular Resolutions on Supercomputers

We report the first congruent integration of HPC, AI, and multiscale modeling (MSM) for solving a mainstream biomechanical problem of thrombogenesis involving 6 million particles at record molecular-scale resolutions in space and at simulation rates of milliseconds per day. The two supercomputers, the IBM Summit-like AiMOS and our University’s SeaWulf, are used for scalability analysis of, and production runs with, the LAMMPS with our customization and AI augmentation and they attained optimal simulation speeds of 3,077 µs/day and 266 µs/day respectively. The long-time and large scales simulations enable the first study of the integrated platelet flowing, flipping, aggregating dynamics in one dynamically-coupled production run. The platelets’ angular and translational speeds, membrane particles’ speeds, and the membrane stress distributions are presented for the analysis of platelets’ aggregations.

Zhu, Yicong↗

Dynamic Competition between Hubbard and Superexchange Interactions Selectively Localizes Electrons and Holes through Polarons

Controlling the effects of photoexcited polarons in transition metal oxides can enable the long time-scale charge separation necessary for renewable energy applications and controlling new quantum phases through dynamically tunable electron–phonon coupling. In previously studied transition metal oxides, polaron formation is facilitated by a photoexcited ligand-to-metal charge transfer (LMCT). When the polaron is formed, oxygen atoms move away from iron centers, which increases carrier localization at the metal center and decreases charge hopping. Studies of yttrium iron garnet and erbium iron oxide have suggested that strong electron and spin correlations can modulate photoexcited polaron formation. To understand the interplay between strong spin and electronic correlations in highly polar materials, we studied gadolinium iron oxide (GdFeO 3 ), which selectively forms photoexcited polarons through an Fe–O–Fe superexchange interaction. Excitation-wavelength-dependent transient extreme ultraviolet (XUV) spectroscopy selectively excites LMCT and metal-to-metal charge transfer (MMCT) transitions. Here, the LMCT transition suppresses photoexcited polaron formation due to the balance between superexchange and Hubbard interactions, while MMCT transitions result in photoexcited polaron formation within 250 ± 40 fs. Ab initio theory demonstrates that electron and hole polarons localize on iron centers following MMCT. In addition to understanding how strong electronic and spin correlations can control strong electron–phonon coupling, these experiments separately measure electron and hole polaron interactions on neighboring metal centers for the first time, providing insight into a large range of charge-transfer and Mott–Hubbard insulators.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Observed and Projected Changes of Large‐Scale Environments Conducive to Spring MCS Initiation Over the US Great Plains

Abstract Mesoscale convective systems (MCSs) are frequent over the US Great Plains during spring. The link between large‐scale environments and spring MCS initiation were well established. Here, historical and future changes of spring large‐scale environments favorable for MCS initiation are investigated using an MCS tracking data set, ERA5 reanalysis, and 20 Coupled Model Intercomparison Project Phase 6 (CMIP6) models. The frequency of Great Plains low‐level jet (GPLLJ)‐related MCS environments is found to have increased by ∼41% from 1979 to 2019, consistent with the enhanced GPLLJ and more frequent MCSs. Comparing CMIP6 AMIP and historical experiments, we find that the observed GPLLJ strengthening and more frequent MCS environments are mainly due to the decadal sea‐surface temperature variations rather than external forcings. Under a high emission scenario, the frequency of GPLLJ‐related environments favorable for MCS initiation will increase by ∼65% during 2015–2100, along with a stronger GPLLJ, suggesting more frequent MCSs over the US Great Plains in a warming world.

54 ENVIRONMENTAL SCIENCES↗

Recommendations for Comprehensive and Independent Evaluation of Machine Learning‐Based Earth System Models

Abstract Machine learning (ML) is a revolutionary technology with demonstrable applications across multiple disciplines. Within the Earth science community, ML has been most visible for weather forecasting, producing forecasts that rival modern physics‐based models. Given the importance of deepening our understanding and improving predictions of the Earth system on all time scales, efforts are now underway to develop Earth‐system models (ESMs) capable of representing all components of the coupled Earth system (or their aggregated behavior) and their response to external changes over long timescales. Building trust in ESMs is a much more difficult problem than for weather forecast models, not least because the model must represent the alternate (e.g., future or paleoclimatic) coupled states of the system for which there are no direct observations. Given that the physical principles that enable predictions about the response of the Earth system are often not explicitly coded in these ML‐based models, demonstrating the credibility of ML‐based ESMs thus requires us to build evidence of their consistency with the physical system. To this end, this paper puts forward five recommendations to enhance comprehensive, standardized, and independent evaluation of ML‐based ESMs to strengthen their credibility and promote their wider use.

54 ENVIRONMENTAL SCIENCES↗

Generalized Relationship Linking Water Balance and Vegetation Productivity across Site-to-Regional Scales

Evapotranspiration (ET) is a pivotal component in catchment-scale water balance and is essential for informed watershed management. Nevertheless, uncertainties in ET observation or modeling have been hindering effective water resources management. This study addresses this gap by establishing a robust, generalized linear relationship between ET and gross primary productivity (GPP) at the catchment scale. We test the linearity of the relationships between monthly GPP and ET data at 380 near-natural catchments across various climatic and landscape conditions in the contiguous U.S., yielding Pearson’s r ≥ 0.6 for 97% of the 380 catchments. We then develop a regionalization strategy to parameterize this GPP-ET relationship at the catchment scale by identifying and utilizing the linkages between the parameter values and extensively available hydroclimatic and landscape data. We demonstrate the efficacy of the proposed GPP-ET relationship and parameter regionalization strategy by their combined predictive capacity, where the predicted monthly GPP matches well with remote-sensing-based GPP product, achieving Kling-Gupta Efficient (KGE) values ≥ 0.5 for 92% of the catchments. In addition, we verify the relationship and its parameter regionalization at 35 AmeriFlux sites with KGE ≥ 0.5 for 25 sites, suggesting that the new relationship is transferable across the site, catchment, and regional scales. Furthermore, our findings are valuable for improving remote-sensing-based estimation of monthly ET and diagnosing coupled water–carbon simulations in land surface and Earth system models.

54 ENVIRONMENTAL SCIENCES↗

Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations

The high computational scaling with the basis set size and the number of correlated electrons is a bottleneck limiting applications of coupled cluster algorithms, in particular for calculations based on two- or four-component relativistic Hamiltonians, which often employ uncontracted basis sets. This problem may be alleviated by replacing canonical Hartree–Fock virtual orbitals by natural orbitals (NOs). Here, in this paper, we describe the implementation of a module for generating NOs for correlated wavefunctions and, in particular, second order Møller–Plesset perturbation frozen natural orbitals (MP2FNOs) as a component of our novel implementation of relativistic coupled cluster theory for massively parallel architectures [Pototschnig et al. J. Chem. Theory Comput. 17, 5509, (2021)]. Our implementation can manipulate complex or quaternion density matrices, thus allowing for the generation of both Kramers-restricted and Kramers-unrestricted MP2FNOs. Furthermore, NOs are re-expressed in the parent atomic orbital (AO) basis, allowing for generating coupled cluster singles and doubles NOs in the AO basis for further analysis. By investigating the truncation errors of MP2FNOs for both the correlation energy and molecular properties—electric field gradients at the nuclei, electric dipole and quadrupole moments for hydrogen halides HX (X = F–Ts), and parity-violating energy differences for H 2 Z 2 (Z = O–Se)—we find MP2FNOs accelerate the convergence of the correlation energy in a roughly uniform manner across the Periodic Table. It is possible to obtain reliable estimates for both energies and the molecular properties considered with virtual molecular orbital spaces truncated to about half the size of the full spaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Digital quantum simulation of cavity quantum electrodynamics: insights from superconducting and trapped ion quantum testbeds

We explore the potential for hybrid development of quantum hardware where currently available quantum computers simulate open cavity quantum electrodynamical (CQED) systems for applications in optical quantum communication, simulation and computing. Our simulations make use of a recent quantum algorithm that maps the dynamics of a singly excited open Tavis–Cummings model containing N atoms coupled to a lossy cavity. We report the results of executing this algorithm on two noisy intermediate-scale quantum computers: a superconducting processor and a trapped ion processor, to simulate the population dynamics of an open CQED system featuring N = 3 atoms. By applying technology-specific transpilation and error mitigation techniques, we minimize the impact of gate errors, noise, and decoherence in each hardware platform, obtaining results which agree closely with the exact solution of the system. These results can be used as a recipe for efficient and platform-specific quantum simulation of cavity–emitter systems on contemporary and future quantum computers.

cavity QED↗

Scaling behavior and giant field enhancement of the thermal conductivity in the honeycomb antiferromagnet BaCo 2⁢ (AsO 4 ) 2

The layered honeycomb material BaCo 2 (AsO 4 ) 2 is of topical interest because its magnetic state is related to that of the Kitaev magnet α-RuCl 3 . Using thermal transport to probe how magnetic excitations interact with phonons in the magnetically disordered regime, we have uncovered an unusually large enhancement of the thermal conductivity κ xx in an in-plane magnetic field H. Just above the Néel temperature T N , a field of 13 T increases κ xx by a factor of ∼ 211, which is very large compared to other magnetic insulators. Interestingly, κ xx (H, T) exhibits a scaling behavior in the entire magnetically disordered region that surrounds the ordered zigzag state. The ratio Δκ xx (H, T)/κ xx (13, T), measured throughout the disordered region, collapses to a one-parameter scaling function exp(−1/gx) (where x = μ B B/k B T and g is a constant).

36 MATERIALS SCIENCE↗

Classical and quantum evolution in a simple coherent neutrino problem

The extraordinary neutrino flux produced in extreme astrophysical environments like the early Universe, core-collapse supernovae and neutron star mergers may produce coherent quantum neutrino oscillations on macroscopic length scales. The Hamiltonian describing this evolution can be mapped into quantum spin models with all-to-all couplings arising from neutrino-neutrino forward scattering. To date many studies of these oscillations have been performed in a mean-field limit where the neutrinos time evolve in a product state. In this paper we examine a simple two-beam model evolving from an initial product state and compare the mean-field and many-body evolution. The symmetries in this model allow us to solve the real-time evolution for the quantum many-body system for hundreds or thousands of spins, far beyond what would be possible in a more general case with an exponential number (2 N ) of quantum states. We compare mean-field and many-body solutions for different initial product states and ratios of one- and two-body couplings, and find that in all cases in the limit of infinite spins the mean-field (product state) and many-body solutions coincide for simple observables. This agreement can be understood as a consequence of the fact that the typical initial condition represents a very local but dense distribution about a mean energy in the spectrum of the Hamiltonian. We explore quantum information measures like entanglement entropy and purity of the many-body solutions, finding intriguing relationships between the quantum information measures and the dynamical behavior of simple physical observables.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Validation of implosion modeling through direct-drive shock timing experiments at the National Ignition Facility

Precise modeling of shocks in inertial confinement fusion implosions is critical for obtaining the desired compression in experiments. Shock velocities and post-shock conditions are determined by laser-energy deposition, heat conduction, and equations of state. This paper describes experiments at the National Ignition Facility (NIF) where multiple shocks are launched into a cone-in-shell target made of polystyrene, using laser pulse shapes with two or three pickets and varying on-target intensities. Shocks are diagnosed using the Velocity Interferometric System for Any Reflector diagnostic. Simulated and inferred shock velocities agree well for the range of intensities studied in this work. These results are the first shock-velocity measurements using direct drive on the NIF and provide a good measure of early-time, directly driven laser-energy coupling. Furthermore, the validated models add to the credibility of direct-drive-ignition designs at the megajoule scale.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Charge-trap analysis in a SENSEI skipper-CCD: Understanding low-energy backgrounds in rare-event searches

Skipper charge-coupled devices (CCDs) are ultralow-threshold detectors capable of detecting energy deposits in silicon at the electronvolt scale. Skipper CCDs are increasingly used in rare-event searches, including experiments such as SENSEI, DAMIC-M, Oscura, and CONNIE, where one of the major challenges is mitigating low-energy backgrounds. In this work, we present results on trap characterization in a silicon skipper-CCD produced in the same fabrication run as the SENSEI experiment at SNOLAB. Lattice defects contribute to backgrounds in rare-event searches through single-electron charge trapping. To investigate this, we use the charge-pumping technique at different temperatures to identify dipoles produced by traps in the CCD channel. We fully characterize a fraction of these traps and use this information to extrapolate their contribution to the single-electron background in SENSEI. We find that this subpopulation of traps does not contribute significantly, but more work is needed to assess the impact of the traps that cannot be characterized.

Brusco, Agustin↗

Role of Matter Interactions in Superradiant Phenomena

The superradiant phenomenon, usually described by the Dicke model, is a hallmark of strong light-matter interaction. Here, we explore how matter-matter interactions influence this phenomenon by performing ground-state simulations of Dicke-like models with both isotropic and anisotropic interactions. We find that Ising-type interactions produce two qualitatively distinct phase boundaries, one of which gives rise to an antiferromagnetic-normal phase connected to the superradiant regime via a first-order phase transition. Under anisotropic couplings, we uncover a strongly correlated phase where in-plane spin order coexists with superradiance, exhibiting sublinear scaling of the photon occupation per site and power-law decay of spin correlations. Furthermore, superradiance is strengthened by tuning either isotropic or anisotropic interactions, highlighting the role of intrinsic many-body correlations in shaping light-matter quantum phases.

Dicke model↗

Transient Deformation in Additively Manufactured 316L Stainless Steel Lattices Characterized with in-situ X-ray Phase Contrast Imaging: The Complete Dataset for Three Geometrical Lattices

Metallic lattice structures are being considered for shock mitigation applications due to their superior mechanical properties, energy absorption capability and lightweight characteristics inherent of the additive manufacturing process. In this study, shock compression experiments coupled to x-ray phase contrast imaging (PCI) were conducted on 316L stainless steel lattices. Meso-scale simulations incorporating the as-built lattice structure characterized by computed tomography were used to simulate PCI radiographs in CTH for direct comparison to experimental data. The methodology presented here offers robust validation for constitutive properties to further our understanding of lattice compaction at application-relevant strain rates.

36 MATERIALS SCIENCE↗

Low Cost High-Performance HRE-Free 3-in-1 Electric Drive Unit

The project team completed work to expand upon American Axle & Manufacturing’s (AAM) baseline technology and develop a high-speed, AC induction electric drive unit (EDU) with total direct-oil-cooling and integrated power electronics. The project accelerated advancements in EDU technology by allowing AAM to build upon the progress made in developing the underlying baseline technologies. The following seven improvements to AAM’s baseline technology were implemented in this research and development program: 1) Increased speed (30k RPM) AC induction motor, 2) Silver-sintering of discrete silicon carbide (SiC) metal-oxide-semiconductor field-effect transistors (MOSFET) to heat sinks, 3) Electrically insulated rotor bars, 4) Optimized lamination steel, 5) EDU-integrated 650VDC inverter package, 6) Over-molded stator with molded liners, and 7) 650VDC power-dense stator design. The successful development of the technology resulted in a meaningful cost reduction for EDU systems in the market. Coupled with falling battery system costs, lower EDU costs will likely accelerate the market acceptance and related production scaling of battery electric vehicles. The objective of this project was to research, develop, and test a Heavy Rare Earth (HRE)-free 3-In-1 electric drive unit (EDU) that has class leading power density and cost. The key technologies to be developed were anticipated to meet or exceed the Department of Energy (DOE) targets of a cost ≤ $\$$7/kilowatt (kW), power density ≥ 12 kW/liter, and operating voltage ≥ 600 VDC.

33 ADVANCED PROPULSION SYSTEMS↗

Modeling Low Intensity Fires: Lessons Learned from 2012 RxCADRE

Coupled fire-atmosphere models are increasingly being used to study low-intensity fires, such as those that are used in prescribed fire applications. Thus, the need arises to evaluate these models for their ability to accurately represent fire spread in marginal burning conditions. In this study, wind and fuel data collected during the Prescribed Fire Combustion and Atmospheric Dynamics Research Experiments (RxCADRE) fire campaign were used to generate initial and boundary conditions for coupled fire-atmosphere simulations. We present a novel method to obtain fuels representation at the model grid scale using a combination of imagery, machine learning, and field sampling. Several methods to generate wind input conditions for the model from eight different anemometer measurements are explored. We find a strong sensitivity of fire outcomes to wind inputs. This result highlights the critical need to include variable wind fields as inputs in modeling marginal fire conditions. This work highlights the complexities of comparing physics-based model results against observations, which are more acute in marginal burning conditions, where stronger sensitivities to local variability in wind and fuels drive fire outcomes.

54 ENVIRONMENTAL SCIENCES↗