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DOE OSTI2025

Building confidence in models for complex barrier systems for radionuclides

The modeling and simulation of the Cement-clay Interaction-Diffusion field (CI-D) experiment at the Mont Terri site in Switzerland presented here demonstrates that it is possible to capture the multiscale physical and chemical features of natural and engineered barrier systems for radionuclides. The simulations are successfully carried out with the newly developed CrunchODiTi high-performance computing software that accounts for multiple continua, including a continuum representing the electrical double layer (EDL) developed along negatively charged clay particles in clay rock. The simulation also accounts for both the complex three-dimensional (3D) geometry, expected as the norm in a geological waste repository, and the anisotropy of the geological formation. In addition, the high resolution of the model makes it possible to include "skin effects" developed at the interface between highly reactive materials, in this case between the high pH cement and the circumneutral but electrostatic Opalinus Clay. The successful history matching with the field experiment demonstrates that the distinct geochemical and physical properties of the cement and the Opalinus Clay in the CI-D experiment can be accounted for. Such analyses are essential for developing a defensible safety case for the underground storage of radioactive waste.

Sarsenbayev, Dauren↗

DOE OSTI2020

High Penetration Power Electronics Grid: Modeling and Simulation Gap Analysis

Increased penetration of power electronics in the grid is happening through development of high-power drives (like in Type 3 or 4 wind turbines, industrial drives, etc.), high-voltage direct current (HVdc) systems, flexible alternating current transmission systems (FACTS), energy storage systems (ESSs), inverter-based renewables like solar and wind, electric vehicle chargers, and other technologies. Ongoing research and development in new power electronic technologies including, but not limited to, solid-state power substations (SSPS), extreme fast charging (XFC), solid-state transformers, and multi-port power electronics that integrate multiple sources/loads will further increase penetration levels. To ensure stakeholders can integrate high penetration of power electronic technologies safely and reliably requires tools and methods to assess and evaluate their impact on the grid. Objectives: This report surveys, assesses, and analyzes commercially available and open-source tools that can support the assessment and evaluation of power electronics in future grids with high penetration levels. The study includes aspects that range from power flow analysis to dynamics evaluation (including hardware-in-the-loop – HIL testing) for such systems. The challenges and gaps associated with the current generation of toolsets available to assess the technical impact of introducing high penetration of power electronics are reported. The method is summarized in Figure ES-1.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2026

Synthesis, Structure, and Properties of the Complex Zintl Phase Eu 9 Zn 4.5 As 9 : A Candidate Topological Insulator and Thermoelectric Material

Reported are the synthesis and detailed analysis of the crystal and electronic structure of the novel Zintl phase Eu 9 Zn 4.5 As 9 . This material was identified in the densely populated Eu–Zn–As compositional space. For structure determination and for property measurements, suitable single crystals of this compound were grown from either Sn- or Pb-flux. Single-crystal X-ray diffraction methods indicate that Eu 9 Zn 4.5 As 9 crystallizes in the orthorhombic crystal system with the space group Pnma (a = 12.1953(7) Å, b = 4.3730(2) Å, c = 42.674(2) Å) and is formally isostructural to Ca 9 Mn 4+x Sb 9 , the less common “9–4–9” type. The structure is heavily disordered, with multiple partially occupied sites, yet, according to the Zintl-Klemm formalism, a charge-balanced composition (Eu 2+ ) 9 (Zn 2+ ) 4.5 (As 3− ) 9 is attained. Electronic structure calculations for a model, disorder-free structure indicate no energy gap between the valence and the conduction bands and suggest (semi)metallic behavior. Preliminary susceptibility measurements confirm the expected divalent nature of Eu 2+ ([Xe] 4 f 7 ground state).

Zintl phases↗

DOE OSTI2023

Oscillator for adiabatic computational circuitry

An adiabatic resonator, an adiabatic oscillator, and an adiabatic oscillator system are disclosed. An adiabatic system is one that ideally transfers no heat outside of the system, thereby reducing the required operating power. The adiabatic resonator, which includes a plurality of tank circuits, acts as an energy reservoir, the missing aspect of previously attempted adiabatic computational systems. By using the adiabatic resonator as a feedback element with an amplifier, an adiabatic oscillator is formed. An adiabatic oscillator system is formed with a primary adiabatic oscillator feeding a plurality of secondary adiabatic oscillators. In this manner, the adiabatic oscillator system may be used to generate the multiple clock signals required of adiabatic computational logic elements, such as Split-level Charge Recovery Logic and 2-Level Adiabatic Logic. The adiabatic oscillator system stores enough energy to drive many individual adiabatic computational logic elements, permitting implementation of complex logic circuits.

Brocato, Robert W.↗

DOE OSTI2023

Linear shaped-charge jet optimization using machine learning methods

Linear shaped charges are used to focus energy into rapidly creating a deep linear incision. The general design of a shaped charge involves detonating a confined mass of high explosive (HE) with a metal-lined concave cavity on one side to produce a high velocity jet for the purpose of striking and penetrating a given material target. This jetting effect occurs due to the interaction of the detonation wave with the cavity geometry, which produces an unstable fluid phenomenon known as the Richtmyer–Meshkov instability and results in the rapid growth of a long narrow jet. We apply machine learning and optimization methods to hydrodynamics simulations of linear shaped charges to improve the simulated jet characteristics. The designs that we propose and investigate in this work generally involve modifying the behavior of the detonation waves prior to interaction with the liner material. These designs include the placement of multiple detonators and the use of metal inclusions within the HE. In conclusion, we are able to produce a linear shaped-charge design with a higher penetration depth than the baseline case that we consider and accomplish this using the same amount of or less HE.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Application of the Screened Hydrogenic Model to Light Atoms

The purpose of this work was to develop a Screened Hydrogenic Model (SHM) to accurately calculate the electron energies for light atoms and ions with up to ten electrons for atomic numbers up to 18. The total energy of an atom or ion was calculated with effective nuclear charges and screening parameters for each electron type (1s, 2s and 2p) within a specific electron configuration. Multiple energy states, centered at the total energy, were calculated for elec-tron configurations that have Russell Saunders coupling. The energy of each electron included its relativistic energy, EREL, but close overall agreement between the calculated and experimental energies of multi-electron configura-tions required that the one-electron expression for EREL be modified in a simple manner. In the present work, 98% of the 587 calculated energies for light atoms/ions have a relative error within ±0.1% of the corresponding experimental energies. The effective nuclear charges described in this work allow hydrogen-like wave functions to be defined for the electrons within a multi-electron configuration. The SHM, described in this work, is available for future calculations involving light atoms and ions.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Effects of multiply charged ions on microturbulence-driven electron transport in partially magnetized plasmas

Herein, nonlinear interaction between kinetic instabilities in partially magnetized plasmas in the presence of multiply-charged ion streams is investigated using kinetic simulations. It was observed by Hara and Tsikata [Phys. Rev. E 102, 023202 (2020)] that the axial ion-ion two-stream instability (IITSI) due to singly and doubly charged ion streams, coupled with the azimuthal electron cyclotron drift instability (ECDI), enhances cross-field electron transport. In the present study, it is observed that the addition of triply charged ions (as a third ion species) contributes to damping of the excited modes, leading to a reduction in the cross-field electron transport. The net instability-driven electron transport is shown to be a function not only of the azimuthal modes, such as the ECDI, but of the multiple ion species that dictate the development of additional plasma waves. It is found that trapping of the higher ion charge states within the plasma waves results in a broadening of the ion velocity distribution functions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Learning electric vehicle driver range anxiety with an initial state of charge-oriented gradient boosting approach

This manuscript focuses on the modeling of electric vehicle (EV) driver’s range anxiety, a fear that a vehicle does not have sufficient range, or state of charge (SOC) of the battery pack, to reach its destination and would strand its occupants. Despite numerous research studies on the modeling of charging behaviors, modeling efforts to understand at what battery percentages do EV drivers charge their vehicles, and what are the associated contributing factors, are rather limited. To this end, an ensemble learning model based on gradient boosting is developed. The model sequentially fits new predictors to new residuals of the previous prediction and, then, minimizes the loss when adding the latest prediction. A total of 18 features are defined and extracted from the multisource data, which cover information on driver, vehicles, stations, traffic conditions, as well as spatial-temporal context information of the charging events. The analyzed dataset includes 4.5-year’s charging event log data from 3,096 users and 468 public charging stations in Kansas City Missouri, and the macroscopic travel demand model maintained by the metropolitan planning organization. Here, the result shows the proposed model achieved a satisfactory result with a R square value of 0.54 and root mean square error of 0.14, both better than multiple linear regression model and random forest model. To reduce range anxiety, it is suggested that the priorities of deploying new charging facilities should be given to the areas with higher daily traffic prediction, with more conservative EV users or that are further from residential areas.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2026

Improving EV Charger Resiliency for MW Charging Systems

In this paper, the resiliency of a megawatt-scale EV charging station is investigated. Fault detection and tolerance methodologies are presented, based on monitoring the voltage offsets in DABs and switch-level currents in three-phase inverters, with the goal of maintaining operation at rated power during single faults and at reduced power under multiple fault conditions. To validate the effectiveness of the proposed strategy, simulation results at the rated 1 MW power of the charging station are carried out, followed by controller hardware-in-the-loop (CHIL) experiments on a 250 kW section of the station. The results highlight the feasibility of the integrated fault-tolerant methods for resilient, high-power EV charging infrastructure.

Adib, Aswad [ORNL] (ORCID:000000020997056X)↗

DOE OSTI2020

Ab initio molecular dynamics simulation of Nd3+ incorporation in calcite

Trivalent rare-earth elements (REEs) readily incorporate in Ca-bearing minerals such as calcite (CaCO3), a phenomenon with important implications for the use of REEs as biogeochemical tracers as well as for environmental remediation. Despite substantial efforts, determining the incorporation modes of trivalent REEs in calcite has remained challenging due to their presence in multiple coordination environments. This is particularly problematic for the interpretation of extended X-ray absorption fine structure (EXAFS) spectroscopy. In this work, ab initio molecular dynamics (AIMD) simulations of Nd3+ incorporated in calcite were performed to resolve its incorporation modes. Nd3+ and Ca2+ have very similar ionic radii but the additional positive charge requires a charge compensation scheme (CCS). Five CCSs were considered in AIMD simulations, and the resulting atomic trajectories were then used to compute EXAFS spectra for direct fitting to a published experimental spectrum. The results of the fits indicated that Nd3+ incorporates at the Ca2+ site in calcite in a mixture of six- and seven-fold coordination environments and through three main incorporation modes: associated with a protonated nearest-neighbor Ca2+ vacancy, incorporated as NdOH2+, and charge compensated by a remote species (on the spatial scale probed by EXAFS). The incorporation of Nd3+ in calcite via multiple modes was consistent with previous work, but the AIMD-EXAFS approach allowed for resolving the nature, proportion, and structure of the different coordination environments.

Kerisit, Sebastien N.↗

DOE OSTI2026

Autoencoder-Based Sensor Drift Detection and Mitigation for Resilient Charging Systems

This work presents an autoencoder-based approach for sensor signal reconstruction and drift detection for charging systems. The proposed strategy is implemented within a Simulink-based system framework and evaluated under multiple operating conditions. An autoencoder with 8 neurons in the bottleneck layer is adopted, achieving accurate reconstruction across 10 variables and strong agreement with the physical sensor readings under normal conditions. In the case of a sensor fault, the autoencoder reconstruction remains closer to the expected true value compared to the corrupted measurement. Furthermore, feeding the autoencoder-reconstructed signal value back into the control framework in place of the faulty sensor signal leads to improved power monitoring. These results highlight the potential of autoencoder-based virtual sensing to extend the concept of resiliency to all components of the charging system, including sensors.

Rezende Da Costa Reis Kimpara, Renata [ORNL] (ORCI↗

DOE OSTI2023

Data Files for “The 2030 National Charging Network: Estimating U.S. Light-Duty Demand for Electric Vehicle Charging Infrastructure"

This data set includes modeling results from “The 2030 National Charging Network: Estimating U.S. Light-Duty Demand for Electric Vehicle Charging Infrastructure” including region-specific [i.e., national, state, and core-based statistical area (CBSA)—cities/towns] electric vehicle supply equipment (EVSE) port count requirements in 2025 and 2030 for multiple scenarios described in the study. Please cite as: Wood, E., B. Borlaug, M. Moniot, D.-Y. Lee, Y. Ge, F. Yang, and Z. Liu. 2023. The 2030 National Charging Network: Estimating U.S. Light-Duty Demand for Electric Vehicle Charging Infrastructure. Golden, CO: National Renewable Energy Laboratory. NREL/TP-5400-85654.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

The feasibility of electron beam slip stacking in EIC Rapid Cycling Synchrotron

Announced in 2020, the Electron Ion Collider will be constructed at Brookhaven National Lab (BNL) by modifying the existing Relativistic Heavy Ion Collider (RHIC) facility. Among the alterations include the installation of an electron storage ring (ESR) and a Rapid Cycling Synchrotron (RCS) in the existing RHIC tunnel. The RCS will accelerate polarized electrons from 400MeV to 5GeV,10GeV and 18 GeV and transfer it to the ESR. The LINAC source produces 7nC per shot meanwhile the RCS requires 28nC per bunch of charge. Currently, it is planned to inject 4 bunches into adjacent RF buckets and then merge them into a single RF bucket using fields from several RF cavities. However, this requires a kicker with an exceptionally fast rise and fall time to inject into adjacent RF bucket without disturbing the existing circulating bunch and this requires harmonic RF kickers. Our study focuses on determining the feasibility of an alternate particle injection method that will utilize slip stacking, a method that accommodates the circulation of multiple beams with different momentum in the same azimuthal space of the beampipe, thus permitting the accumulation of charge from several shots into a single RF bucket. We find the momentum aperture required for slip stacking using current RCS beam parameters exceeds the RCS’s momentum deviation limit,dp/p = 1.5%. We determine the appropriate dimensions the beam must have to enable slip stacking and conduct a literature review of slip stacking schemes in other facilities. The literature review tentatively indicates that slip stacking has not been attempted on electron beams at a major accelerator facility.. The slip stacking approach has the potential to save the cost of the harmonic RF kicker and bunch merging cavities.

43 PARTICLE ACCELERATORS↗

DOE OSTI2023

Study of charged particle production at high p T using event topology in pp, p–Pb and Pb–Pb collisions at $\sqrt{s_{NN}}=5.02$ TeV

This letter reports measurements which characterize the underlying event associated with hard scatterings at mid-pseudorapidity (|$η$| < 0.8) in pp, p–Pb and Pb–Pb collisions at centre-of-mass energy per nucleon pair, $\sqrt{s_{NN}}=5.02$ TeV. The measurements are performed with ALICE at the LHC. Different multiplicity classes are defined based on the event activity measured at forward rapidities. The hard scatterings are identified by the leading particle defined as the charged particle with the largest transverse momentum ($p_{T}$) in the collision and having 8 < $p_{T}$ < 15 GeV/c. The $p_{T}$ spectra of associated particles (0.5 < $p_{T}$ < 6 GeV/c) are measured in different azimuthal regions defined with respect to the leading particle direction: toward, transverse, and away. The associated charged particle yields in the transverse region are subtracted from those of the away and toward regions. The remaining jet-like yields are reported as a function of the multiplicity measured in the transverse region. The measurements show a suppression of the jet-like yield in the away region and an enhancement of high-$p_{T}$ associated particles in the toward region in central Pb–Pb collisions, as compared to minimum-bias pp collisions. These observations are consistent with previous measurements that used two-particle correlations, and with an interpretation in terms of parton energy loss in a high-density quark gluon plasma. These yield modifications vanish in peripheral Pb–Pb collisions and are not observed in either high-multiplicity pp or p–Pb collisions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

Dynamic evolution of ultracold electron beams from nanostructured cathodes

Dynamic Coulomb expansion of dense, nonuniform particle beamlets can lead to causticlike formations in the charge density profile of the resultant beam. Such features only occur for cold beams where thermal diffusion of the particles is minimized. These phenomena have been observed experimentally for select cases with ion beams but not yet for electron beams as the electron dynamics occur over far faster timescales. We simulate the interaction of electron bunches while varying the initial transverse temperature and density profiles to determine the thresholds that characterize this pattern formation. Furthermore, we extend the simulations to geometric arrangements that are more pertinent to the nanotip cathode application and consider the effects of asymmetries and the impact of a low-density halo on the overall process. The simulations are conducted using a previously documented high-fidelity algorithm for collisional particle dynamics. These studies identify the temperature and density thresholds required for caustic formation and provide guidance for optimizing the design of nanoscale structured cathodes. We also demonstrate that the correlation between the final density patterns and the underlying beam parameters enables a virtual diagnostic tool for measuring ultralow emittance beams solely based on a transverse charge density profile.

43 PARTICLE ACCELERATORS↗

DOE OSTI2023

Modeling Future Demand for EV Charging Infrastructure [Slides]

U.S. climate goals for economy-wide net-zero greenhouse gas emissions by 2050 require rapid decarbonization of the light-duty vehicle fleet and plug-in electric vehicles (EVs) are poised to become the preferred technology for achieving this end. Considerable investments in public and private EV charging infrastructure will be needed to support widespread adoption, however, guidance is lacking on when, where, and what types of chargers will be needed. In this PLMA Load Management Dialogue session, researchers from the National Renewable Energy Laboratory (NREL) discuss findings from a recent quantitative assessment of the charging network requirements to support high penetrations of light-duty EVs by 2030. The study produced multiple detailed network growth trajectories at the national, state, and local levels that serve as a guidepost for future planning. In addition, an overview of NREL's publicly accessible EV infrastructure tools and data sets, designed to support planning and decision-making for EV infrastructure stakeholders, is provided.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2026

Attosecond response of molecules to impulsive ionization

When matter interacts with energetic radiation it can undergo sudden, or impulsive, ionization. This process can drive chemical change and occurs widely in space and planetary atmospheres, yet its comprehensive description challenges our current theoretical and computational capabilities as it requires advanced treatment of electron correlation and nonadiabatic dynamics beyond the Born–Oppenheimer approximation. Here, in this study, we measure the response of the para-aminophenol molecule to sudden ionization. Using attosecond X-ray absorption spectroscopy, we resolve the ultrafast dynamics of the ionized molecule with atomic precision. A subfemtosecond decay corresponds to states undergoing non-radiative decay, whereas few-femtosecond oscillatory signatures are associated with electronic wavepacket motion in stable cation states that later couple to nuclear motion. We compare our measurement with state-of-the-art computational modelling, qualitatively reproducing the observed response across multiple timescales. These results provide a benchmark for computational models of sudden ionization and ultrafast charge motion in matter.

Driver, Taran [SLAC National Accelerator Laborator↗

DOE OSTI2024

Studying the interaction between charm and light-flavor mesons

The two-particle momentum correlation functions between charm mesons ( D * ± and D ± ) and charged light-flavor mesons ( π ± and K ± ) in all charge combinations are measured for the first time by the ALICE Collaboration in high-multiplicity proton–proton collisions at a center-of-mass energy of s = 13 TeV . For DK and D * K pairs, the experimental results are in agreement with theoretical predictions of the residual strong interaction based on quantum chromodynamics calculations on the lattice and chiral effective field theory. In the case of D π and D * π pairs, tension between the calculations including strong interactions and the measurement is observed. For all particle pairs, the data can be adequately described by Coulomb interaction only, indicating a shallow interaction between charm and light-flavor mesons. Finally, the scattering lengths governing the residual strong interaction of the D π and D * π systems are determined by fitting the experimental correlation functions with a model that employs a Gaussian potential. The extracted values are small and compatible with zero. © 2024 CERN, for the ALICE Collaboration 2024 CERN

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗