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DOE OSTI2023

Evidence of Zintl Intermediate Phase and Its Impacts on Li and Na Storage Performance of Pb-Based Alloying Anodes

Anode materials based on conversion and alloying reactions are promising to achieve high energy density of advanced sodium-ion batteries (SIBs). While the chemical similarities between sodium and lithium as alkali elements make the benchmarking strategy practical in developing new high-performance anodes, simply borrowing the anode material from one system to the other does not always guarantee success unless it is based on sound understanding of both Li- and Na-reaction mechanisms. In this work, we report the Na storage performance of a Pb-based anode and its fundamental reaction dynamics. In contrast to its excellent electrochemical performances in Li cells (reversible ~600 mAh/g), the newly developed Pb@PbO–C nanocomposite anode has limited electrochemical Na reaction properties showing moderate capacity and rate performances (~300 mAh/g at 20 mA/g). Synchrotron-based X-ray diffraction and absorption spectroscopy studies reveal the fundamental differences in the Na and Li reaction mechanism of the Pb-based anode. Further, unlike Li reaction, the unique Na reaction mechanism involves the formation of a highly ionic NaPb Zintl phase, which comprises tetrahedral Pb 4 clusters, as an intermediate phase. The strong covalent character of the Pb 4 Zintl clusters adversely affects the electronic conductivity and thus limits the electrochemical performance of the Pb-based anode in Na cells. These findings provide new insights applicable to developing high-performance alloying anode materials.

25 ENERGY STORAGE↗

DOE OSTI2024

Power System Operational Impacts of Electric Vehicle Dynamic Wireless Charging

The electrification of the transportation sector poses an opportunity for reducing greenhouse gas (GHG) emissions from passenger vehicles. Electric vehicle (EV) charging through dynamic wireless power transfer (DWPT), known as roadway electrification, could shift EV demand profiles to better coincide with renewable electricity generation. However, this would be a very large new load and few studies evaluate the regional impacts of DWPT charging in a power transmission system. This paper defines methods that address dataset generation for passenger vehicle trips and models to evaluate regional impacts for this emerging technology. Household vehicle miles traveled (VMT) data form localized EV demand profiles through discrete-event simulation. This data serves as exogenous inputs for a Production Cost Model (PCM) of a synthetic transmission system based on the Electric Reliability Council of Texas's (ERCOT) network. EV charging methods are compared for both a 2018 baseline generation mixture and a high-renewable generation case incorporating 20 GW of installed solar photovoltaic (PV) capacity. The PCM employs unit commitment and economic dispatch (UC&ED) models to compare financial, environmental, and grid reliability impacts from EV charging across passenger EV adoption levels. In-transit charging could reduce grid operational costs by as much as 1.49%, with up to $13.7B saved in annual vehicle operational costs for consumers compared to gas-powered vehicles. Health impacts analysis from power plant and vehicle tailpipe emissions from this study show net health benefits increase by 40% for in-transit charging coupled with high renewable generation. Renewable resources provide an avenue for cost-effective in-transit charging with reduced emissions. The combination of dataset generation and open-source power system modeling establish a foundation for the holistic evaluation of regional DWPT impacts.

dynamic wireless power transfer↗

NASA NTRS1973

Lunar ion flux and energy

The dynamics of the lunar ionosphere and resulting flux of lunar ions to the lunar surface are reviewed. In the Lunar rest frame, ions formed from the neutral lunar atmosphere are accelerated by the interplanetary electric and magnetic fields. The trajectories of heavier ions are primarily along the electric field; the ion flux is in a direction perpendicular to the solar wind flow, correlated to the orientation of the interplanetary magnetic field, and impacts the surface with energies of tens of electron volts to a few keV. Thus we predict a relatively energetic (compared to thermal energies), highly directional, lunar ion flux but with the possibility that light ions such as hydrogen can execute orbits that return them to portions of the lunar surface not directly exposed to the solar wind. The effects of surface electric and magnetic fields are discussed, as is the ion energy spectrum. We calculate the trapping of atmospheric ions which impact the surface and from this the density of neutral Ar 40 in the lunar atmosphere. We show that using the acceleration model, the lunar atmosphere total neutral number density can be calculated from ion detector data.

Manka, R. H.↗

NASA NTRSDate not supplied

Temporal and Spatial Dynamics of Nitric Oxide Production at High Latitudes During an ICME-driven Storm on Dec. 14, 2006

During geomagnetic storms driven by interplanetary coronal mass ejections (ICMEs), Earth’s upper atmosphere neutral mass density is directly driven by the geomagnetic storm cycle from intense driving and subsequent recovery. The neutral density heating and cooling times are shorter for stronger storms and longer for weaker storms. The influx of energy (Joule Heating and precipitation) into Earth’s upper atmosphere during the storm main phase allows for the enhanced production of nitric oxide (NO) at high latitudes, which in turn cools the thermosphere by radiating away excess energy. As a result, greater NO production results in quicker thermospheric cooling. Yet while the production of NO on a global scale has been examined in detail, the space and time evolution of NO is not well-known. In this study, we investigate the effects of a particular ICME-driven storm, which occurred on Dec. 14th, 2006, on the production of NO at high latitudes. We compare NO measurements from the Thermosphere, Ionosphere, Mesosphere Dynamics (TIMED) spacecraft to neutral mass density measurements from the Challenging Minisatellite Payload (CHAMP) spacecraft and find that the impact of the shock prior to the storm, not just the onset of the storm itself, is responsible for an increase in NO production. We also observe a dawn-dusk asymmetry in high-latitude NO production and discuss how the geometry of the solar wind driver may play a role in creating this asymmetry. Finally, we discuss how the improved hemispheric and local time coverage provided by the GDC and DYNAMIC missions will enable more robust studies of the spatiotemporal evolution of NO during storms. Since NO is an important factor in regulating the neutral density of the thermosphere, such studies will be relevant for more accurate orbital drag calculations.

Kevin Delano↗

DOE OSTI2023

Modular HF Isolated MV String Inverters Enable a New Paradigm for Large PV Farms

The “Modular HF Isolated MV String Inverters Enable a New Paradigm for Large PV Farms” project focuses on exploring alternative power converter and system-level plant configurations to achieve the lowest cost and highest energy output for a given solar plus storage (e.g., PV + battery) plant, including the use of medium voltage (MV) collection while taking into account detailed models of all elements. To realize this objective, four approaches were utilized (i) employ a novel Medium Voltage String Inverter (MVSI) topology (soft switching solid state transformer – S4T) to convert 1000 Vdc to 4.16 kVac; (ii) plant collection using standard, low-cost overhead MV distribution network; (iii) enable energy storage integration without additional converter cost to achieve dispatchability of the PV resource; and (iv) provide advanced functionality (autonomous operation, track ISO signals for dynamic balancing and ancillary services, and PV farm operation as a virtual grid resource). Subsequently and in alignment with the previously mentioned approaches, the project was structured in five efforts (i) S4T MVSI simulation and design; (ii) system analysis and storage optimization; (iii) financial analysis; (iv) power converter prototype build and test; and (v) regulatory and commercial impact study. The outcomes provided by each effort can be summarized as follows (i) Project explored the use of MV AC distribution architecture for hybrid PV+storage utility-scale PV farms; (ii) Detailed loss and LCOE analysis for AC and DC side BESS architecture, including multiple converter topologies, as well as for proposed MVSI/MDCT systems; (iii) MVSI was built and holds promise but needs lower-cost high-voltage Si-C devices, which does not seem possible in the near term; (iv) MDCT provides a simpler modular building block – validated through HIL and farm level modeling, simulation and experimental validation; (v) 300 kVA MDCT prototype built and tested, technology is being commercialized; and (vi) Regulatory model of utility building PV plants, where PV panels are treated as DC generation (IPP), seems viable and can allow improved grid integration.

14 SOLAR ENERGY↗

DOE OSTI2022

X 17 boson and the H 3 ( p , e + e – ) He 4 and He 3 ( n , e + e – ) He 4 processes: A theoretical analysis

The present work deals with e + – e – pair production in the four-nucleon system. We first analyze the process as a purely electromagnetic one in the context of a state-of-the-art approach to nuclear strong-interaction dynamics and nuclear electromagnetic currents, derived from chiral effective field theory ( χ EFT ) . Next, we examine how the exchange of a hypothetical low-mass boson would impact the cross section for such a process. We consider several possibilities, that this boson is either a scalar, pseudoscalar, vector, or axial particle. The ab initio calculations use exact hyperspherical-harmonics methods to describe the bound state and low-energy spectrum of the A = 4 continuum, and they fully account for initial state interaction effects in the 3 + 1 clusters. While electromagnetic interactions are treated to high orders in the chiral expansion, the interactions of the hypothetical boson with nucleons are modeled in leading-order χ EFT (albeit, in some instances, selected subleading contributions are also accounted for). We also provide an overview of possible future experiments probing pair production in the A = 4 system at a number of candidate facilities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Dynamic Wind Loading on CSP Collectors Caused by Turbulent Wind Fluctuations: Insights from a 2-Year Field Campaign

Concentrating Solar Power (CSP) is a promising solar technology for electricity generation with thermal energy storage and with the additional benefit of industrial heat production. Wind loading on CSP collector structures, such as parabolic troughs or heliostats, is one of the primary drivers of their structural design costs. In particular, dynamic wind loading is a major source of uncertainty in the collector design process, which heavily relies on wind tunnel testing. In the field, the turbulent nature of the incoming wind creates fluctuating loads (support structure loads and resulting mirror deflections) on the collectors, with impacts on fatigue lifetime and optical performance. As is well known, wind tunnel tests cannot entirely reproduce the complex turbulent wind conditions typically observed at full-scale plants. To shed light on this topic, NREL initiated a field campaign at the operational Nevada Solar One (NSO) powerplant that uses parabolic troughs as solar collectors. The aim of the project is a detailed characterization of prevailing wind and turbulence conditions and resulting operational loads on parabolic troughs. We use the published 2-year dataset of high-resolution combined wind and structural loads measurements [1] to characterize the dynamic structural wind response. For quantifying dynamic wind loading, we apply the concept of admittance functions, which are spectral transfer functions that couple the turbulent wind to resulting structural loads (aerodynamic admittance), and to the structural response (mechanical admittance). In practice, aerodynamic admittance describes which turbulent eddy sizes are effective in creating structural loads. The mechanical admittance describes in which frequency ranges these loads are reinforced or dampened by the structure. While these functions are an established concept in civil engineering, their recent application to a single full-scale heliostat [2] proved their broader applicability to CSP collectors. Here, we present a characterization of admittance functions for full-scale parabolic trough collectors and show how wind characteristics (mean wind speed and direction, turbulent kinetic energy, turbulent length scales), the sun-tracking trough angle, and row position alter the admittance functions. Further, we study to which extent the admittance functions are universal for a specific trough geometry and how our findings compare to reported heliostat results. References [1] https://data.openei.org/submissions/5938. [2] Blume, K., Roger, M., and Pitz-Paal, R. 2023b. "Simplified analytical model to describe wind loads and wind-induced tracking deviations of heliostats." Solar Energy, 256, 96-109. https://doi.org/10.1016/j.solener.2023.03.055.

admittance functions↗

DOE OSTI2024

Enhancement of magnetic domain wall velocity via resonant dissipation of standing wave modes of domain wall structure with perpendicular magnetic anisotropy

The dynamic behaviors of magnetic domain walls have significant implications for developing advanced spintronic devices. In this study, we investigate the intriguing resonance phenomenon within the magnetic domain wall structure, focusing on the dissipation mechanism and its impact on domain wall dynamic motion. By applying a static external magnetic field, we observe a remarkable amplification of domain wall velocity through the resonant excitations of the flexure modes. The resonance of the flexure mode exerts an indirect influence on the domain wall velocity through energy dissipation, leading to a significant enhancement from the predictions of the one-dimensional Walker model. We establish a robust model platform rooted in energy dissipation allows comprehensive understanding the dramatic enhancement of domain wall velocity observed during width-directional flexure mode resonance. By directly quantifying energy dissipation, our approach provides highly effective and accurate estimates of domain wall velocity, surpassing previous methods that focus solely on the instantaneous dynamics of the domain wall structure. These findings offer crucial insights into the fundamental mechanisms governing the dynamics of domain walls and other magnetic systems, such as magnetic skyrmions, bubbles, and magnetic vortices, paving the way for development and optimization of next-generation spintronic devices.

Collective dynamics↗

NASA NTRS2006

Precipitation Measurements from Space: Why Do We Need Them?

Water is fundamental to the life on Earth and its phase transition between the gaseous, liquid, and solid states dominates the behavior of the weather/climate/ecological system. Precipitation, which converts atmospheric water vapor into rain and snow, is central to the global water cycle. It regulates the global energy balance through interactions with clouds and water vapor (the primary greenhouse gas), and also shapes global winds and dynamic transport through latent heat release. Surface precipitation affects soil moisture, ocean salinity, and land hydrology, thus linking fast atmospheric processes to the slower components of the climate system. Precipitation is also the primary source of freshwater in the world, which is facing an emerging freshwater crisis in many regions. Accurate and timely knowledge of global precipitation is essential for understanding the behavior of the global water cycle, improving freshwater management, and advancing predictive capabilities of high-impact weather events such as hurricanes, floods, droughts, and landslides. With limited rainfall networks on land and the impracticality of making extensive rainfall measurements over oceans, a comprehensive description of the space and time variability of global precipitation can only be achieved from the vantage point of space. This presentation will examine current capabilities in space-borne rainfall measurements, highlight scientific and practical benefits derived from these observations to date, and provide an overview of the multi-national Global Precipitation Measurement (GPM) Mission scheduled to be launched in the early next decade.

Hou, Arthur Y.↗

NASA NTRS2007

Precipitation Measurements from Space: The Global Precipitation Measurement Mission

Hou, Arthur Y.↗

DOE OSTI2023

Dynamic study of direct CO 2 capture from indoor air using poly(ethylenimine)-impregnated fiber sorbents

Supported amine adsorbents are promising materials for direct air capture (DAC) of CO 2 due to their high CO 2 capacity and relatively low energy requirement for regeneration. For a DAC process, it is essential to properly define operating parameters to achieve high sorbent productivity (amount of CO 2 captured per unit quantity of sorbent material over unit time). It is furthermore essential to understand the kinetic behavior of the process under the influence of various operating conditions such as the inlet air velocity, sorbent composition, and humidity to select an effective range of operating conditions to maximize sorbent productivity. Here, the dynamic behavior of a DAC process is probed using a fixed fiber sorbent contactor containing poly(ethylenimine) (PEI)-impregnated composite silica/cellulose acetate (CA) fibers. Throughout this study, experiments are conducted using both simulated air (398 ppm CO 2 balanced by N 2 ) and real indoor air (~400–500 ppm CO 2 ). The experimental behavior of the fibers using simulated air and indoor air is compared, and the influence of the inlet air velocity on the breakthrough behavior is assessed. By changing operating conditions, the impact on the fiber sorbent productivity (mmol CO 2 g fiber –1 h –1 ) is quantified to identify conditions that could favor high rates of CO 2 removal. The kinetics of steam-assisted CO 2 desorption are studied, identifying achievable desorption times. Productivities of 1.2 mmol CO 2 g fiber –1 h –1 are obtained using an inlet air velocity of 1.1 m s –1 . Performance trends show that further increasing the inlet air velocity will likely lead to even higher productivities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Synoptic and Mesoscale Modulation of Dynamic and Thermodynamic Impacts on Central Arctic Sea Ice During MOSAiC

The primary objectives of this proposed project are to determine 1) to what extent dynamic and thermodynamic air‐ice interactions in the Central Arctic are driven by atmospheric synoptic and mesoscale phenomena, and 2) the key processes involved in these interactions. These phenomena include large‐scale features such as fronts, high‐ and low‐pressure systems, low‐level jets, and cloud bands, but may also include smaller‐scale phenomena such as mesoscale instabilities (e.g., symmetric instability or slantwise convection), transient meso‐lows and gravity waves. Dynamic air‐ice interactions include direct atmospheric stress and atmospheric stress divergence/deformation; thermodynamic air‐ice interactions involve the net surface energy budget, especially in association with non‐stratocumulus clouds generally occurring with stronger dynamical forcing.

58 GEOSCIENCES↗

DOE OSTI2023

Using Metadynamics to Reveal Extractant Conformational Free Energy Landscapes

Understanding the impact of extractant functionalization on metal-binding energetics in liquid-liquid extraction is essential to guide the development of better separation processes. Traditionally, computational extractant design uses electronic structure calculations on metal-ligand clusters to determine the metal-binding energy of the lowest energy state. Although highly accurate, this approach does not account for all of the relevant physics encountered under experimental conditions. Such methodologies often neglect entropic contributions such as temperature effects and ligand flexibility, in addition to approximating solvent-extractant interactions with implicit solvent models. In this study, we use classical molecular dynamics simulations with an advanced sampling method, metadynamics, to map out extractant molecule conformational free energies in the condensed phase. Here we generate the complete conformational landscape in solution for a family of bidentate malonamide-based extractants with different functionalizations of the headgroup and the side chains. In particular, we show how such alkyl functionalization reshapes the free energy landscape, affecting the free energy penalty of organizing the extractant into the cis-like metal-binding conformation from the trans-like conformation of the free extractant in solution. Specifically, functionalizing alkyl tails to the center of the headgroup has a greater influence on increasing molecular rigidity and disfavoring the binding conformation than functionalizing side chains. These findings are consistent with trends in metal-binding energetics based on experimentally reported distribution ratios. We also consider a different bidentate extractant molecule, carbamoylmethylphosphine oxide, and show how the choice of solvent can further reshape the conformational energetic landscape. This study demonstrates the feasibility of using molecular dynamics simulations with advanced sampling techniques to investigate extractant conformational energetics in solution, which, more broadly, will enable extractant design that accounts for entropic effects and explicit solvation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

An Extensible High Energy Density Modeling Tool for Extreme Regimes

The overreaching goal of the project is to develop a simulation capability to model an entire High Energy Density (HED) target heated by an X-ray Free Electron Laser (XFEL) beam including the surrounding material with a focus on target material associated with subsequent shots. Our primary objective is to study target fratricide problems, where radiation/debris from the current shot degrade the target for subsequent shots. This work will have a large impact on research being conducted at HED facilities where the quality of data is directly related to the effective repetition rate of the driver, which is often limited by target fratricide problems. This project focuses on a stream of closely spaced droplet targets that are appropriate for new very high repetition rate sources such as the ~1 MHz LCLS-II upgraded XFEL. The capability of the PISALE (Pacific Island Structured-AMR with ALE) code is extended to model this class of problems. We summarize the capability and improvements made to the HED branch of the PISALE code. We discuss our simulations of target fratricide for small (5 micron) hydrogen droplets heated by an XFEL beam at SLAC. We also compare simulations of the initial dynamics of larger (50 micron) water droplets, heated by the same XFEL beam, with experimental data. We briefly discuss training, dissemination, and related activities associated with this project.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Effect of Mg and Ni impurities on tritium diffusion in lithium ceramics through cluster dynamics simulations

This study investigates the impact of Mg and Ni doping on tritium diffusion in LiAlO 2 and LiAl 5 O 8 ceramics, that are used in tritium-producing burnable absorber rods (TPBARs). Utilizing Centipede simulations across a broad temperature range (500 K to 1250 K), we explore the interplay between defect dynamics, cluster formation, and tritium mobility. In LiAlO 2 , Mg doping significantly enhances tritium diffusivity by increasing tritium interstitial concentrations and diffusion coefficients of key species, thereby doubling the overall tritium diffusivity. Ni doping, while shifting the dominant defect to Li vacancies, maintains high tritium mobility due to the low binding energy of Li vacancy-tritium complexes, which ensures effective tritium migration. In LiAl 5 O 8 , Mg and Ni doping results in a slight reduction in the diffusion coefficients of key species, yet the dramatic increase in tritium interstitial concentrations compensates, leading to a net small increase in tritium diffusivity. In conclusion, the findings highlight the critical role of defects in tritium transport and the effect of Mg and Ni defects on the performance of these ceramics in demanding nuclear environments.

Cluster dynamics↗

NASA NTRS1978

Preliminary design study of an alternate heat source assembly for a Brayton isotope power system

Results are presented for a study of the preliminary design of an alternate heat source assembly (HSA) intended for use in the Brayton isotope power system (BIPS). The BIPS converts thermal energy emitted by a radioactive heat source into electrical energy by means of a closed Brayton cycle. A heat source heat exchanger configuration was selected and optimized. The design consists of a 10 turn helically wound Hastelloy X tube. Thermal analyses were performed for various operating conditions to ensure that post impact containment shell (PICS) temperatures remain within specified limits. These limits are essentially satisfied for all modes of operation except for the emergency cooling system for which the PICS temperatures are too high. Neon was found to be the best choice for a fill gas for auxiliary cooling system operation. Low cycle fatigue life, natural frequency, and dynamic loading requirements can be met with minor modifications to the existing HSA.

Strumpf, H. J.↗

DOE OSTI2021

Development of Electro-chemical Battery Model for Plug-and-Play Eco-system Library

Energy storage components are fundamental to the concept of an Integrated Energy System (IES). They serve to store surplus energy during low-demand periods for later release when other IES components (i.e., Secondary Energy Source, Balance of Plant, etc.) would otherwise have to operate flexibly. This provision for storage avoids high-amplitude power ramps in these components thereby limiting thermal and mechanical stresses to their internals and providing for extended service life. This report describes a dynamic model that has been developed for an electrochemical battery. The lithium-ion (Li-ion) cell was selected as representative technology. The battery model was developed in the Dymola simulation environment and meets the requirements of the ecosystem plug-and-play library. The model accurately describes the electric dynamic response of a Li-ion battery for an imposed charging/discharging power profile. The corresponding physical limitations related to over-power scenarios, and the impact of the residual state of charge are accounted for in the model. A literature review of the major degradation processes affecting Li-ion batteries was performed. Given the purposes of the CTD-IES project, the progressive fade of the installed capacity, the reduction of the round-trip efficiency, and the limits on the number of charging/discharging cycles are aspects that need to be taken into account in techno-economic analyses. The modeling of these degradation phenomena becomes crucial when predictions over long time horizons (capacity expansion) are made. For each one of these phenomena, a brief description is given, and some figures to be implemented in the HERON optimization algorithm are presented.

25 ENERGY STORAGE↗

NASA NTRS2003

Magnetohydrodynamic Jump Conditions for Oblique Relativistic Shocks with Gyrotropic Pressure

Shock jump conditions, i.e., the specification of the downstream parameters of the gas in terms of the upstream parameters, are obtained for steady-state, plane shocks with oblique magnetic fields and arbitrary flow speeds. This is done by combining the continuity of particle number flux and the electromagnetic boundary conditions at the shock with the magnetohydrodynamic conservation laws derived from the stress-energy tensor. For ultrarelativistic and nonrelativistic shocks, the jump conditions may be solved analytically. For mildly relativistic shocks, analytic solutions are obtained for isotropic pressure using an approximation for the adiabatic index that is valid in high sonic Mach number cases. Examples assuming isotropic pressure illustrate how the shock compression ratio depends on the shock speed and obliquity. In the more general case of gyrotropic pressure, the jump conditions cannot be solved analytically with- out additional assumptions, and the effects of gyrotropic pressure are investigated by parameterizing the distribution of pressure parallel and perpendicular to the magnetic field. Our numerical solutions reveal that relatively small departures from isotropy (e.g., approximately 20%) produce significant changes in the shock compression ratio, r , at all shock Lorentz factors, including ultrarelativistic ones, where an analytic solution with gyrotropic pressure is obtained. In particular, either dynamically important fields or significant pressure anisotropies can incur marked departures from the canonical gas dynamic value of r = 3 for a shocked ultrarelativistic flow and this may impact models of particle acceleration in gamma-ray bursts and other environments where relativistic shocks are inferred. The jump conditions presented apply directly to test-particle acceleration, and will facilitate future self-consistent numerical modeling of particle acceleration at oblique, relativistic shocks; such models include the modification of the fluid velocity profile due to the contribution of energetic particles to the momentum and energy fluxes.

Double, Glen P.↗