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DOE OSTI2023

Temperature dependence of magnetic anisotropy and magnetoelasticity from classical spin-lattice calculations

Here we present a classical molecular-spin dynamics (MSD) methodology that enables accurate computations of the temperature dependence of the magnetocrystalline anisotropy as well as magnetoelastic properties of magnetic materials. The nonmagnetic interactions are accounted for by a spectral neighbor analysis potential (SNAP) machine-learned interatomic potential, whereas the magnetoelastic contributions are accounted for using a combination of an extended Heisenberg Hamiltonian and a Néel pair interaction model, representing both the exchange interaction and spin-orbit-coupling effects, respectively. All magnetoelastic potential components are parameterized using a combination of first-principles and experimental data. Our framework is applied to the α phase of iron. Initial testing of our MSD model is done using a 0 K parametrization of the Néel interaction model. After this, we examine how individual Néel parameters impact the $B$ 1 and $B$ 2 magnetostrictive coefficients using a moment-independent δ sensitivity analysis. The results from this study are then used to initialize a genetic algorithm optimization which explores the Néel parameter phase space and tries to minimize the error in the B 1 and B 2 magnetostrictive coefficients in the range of 0–1200 K. Our results show that while both the 0 K and genetic algorithm optimized parametrization provide good experimental agreement for $B$ 1 and $B$ 2 , only the genetic algorithm optimized results can capture the second peak in the $B$ 1 magnetostrictive coefficient which occurs near approximately 800 K.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Magnetic structure of few-nucleon systems at high momentum transfers in a chiral effective field theory approach

The five low-energy constants (LECs) in the electromagnetic current derived in chiral effective field theory ( χ EFT ) up to one loop are determined by a simultaneous fit to the A = 2 – 3 nuclei magnetic moments and to the deuteron magnetic form factor and threshold electrodisintegration at backward angles over a wide range of momentum transfers. The resulting parametrization then yields predictions for the 3 He/ 3 H magnetic form factors in excellent accord with the experimental values for momentum transfers ranging up to ≈0.8 GeV/c, beyond the expected regime of validity of the χEFT approach. The calculations are based on last-generation two-nucleon interactions including high orders in the chiral expansion and derived by Entem, Machleidt, and Nosyk [Phys. Rev. C 96, 024004 (2017)] and by Piarulli et al. [Phys. Rev. C 94, 054007 (2016)], using different χEFT formulations. In the A = 3 calculations, (chiral) three-nucleon interactions are also accounted for. The model dependence resulting from these different formulations of the interactions is found to be mild for momentum transfer below ≈0.8 GeV/c . Further, an analysis of the convergence of the chiral expansion is also provided.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Modeling Exhaust-Generated Aerodynamic Pressure Loads on Airfield Matting Repair Systems

Airfield matting systems are commonly used for rapid repair of damaged runways to facilitate continuity of critical operations. Under normal service conditions, matting repair systems are subject not only to wheel loads exerted by airfield traffic but also to aerodynamic pressure loads resulting from high-speed, turbulent exhaust plumes produced by jets during taxi and take-off. Matting systems employed by the U.S. Air Force have been tested with respect to wheel loads, but probabilities of failure because of pressure loads produced by jet exhaust have not yet been established. This study presents a numerical approach for preliminary estimation of worst-case matting anchor forces resulting from exhaust-generated pressure loads. Using a two-dimensional computational fluid dynamics model, system behavior is evaluated by means of a parametric study of six system variables, of which the most significant are: (1) distance between engine and matting, (2) depth of cavity openings at matting edges, and (3) engine exhaust velocity. The results demonstrate that matting systems are likely to experience net uplift in typical service scenarios, driven by the combined effects of flow separation and cavity pressurization. Worst-case anchor pull-out forces, computed according to a tributary-area approach, are estimated to fall in the range of 130 lb (581 N) to 979 lb (4,350 N), depending on assumed load-sharing behavior among anchors and the size of the repair site. Field testing of instrumented matting systems during jet taxi and take-off sequences is recommended as the best next step toward understanding system behavior.

Engineering↗

DOE OSTI2023

Compound Continental Risk of Multiple Extreme Floods in the United States

Abstract Understanding spatially correlated floods and modeling joint hazard associated with threshold exceedances across multiple locations is crucial for accurate estimation of continental‐scale portfolio risk. This work uses a non‐parametric copula‐based spatial simulator to analyze peak floods across the United States to derive the first‐of‐its‐kind continental portfolio risk estimates at the 10‐ and 100‐year return levels. We find significant interdependence in floods across the nation, revealing the recurring pattern of extreme events affecting the Northeast, Central, West, and Northwest United States in the same year. The stochastic simulator effectively manages high‐dimensional data and offers reliable uncertainty estimates for both spatially dependent floods and the aggregated flood losses at the continental level. El Niño‐Southern Oscillation and Atlantic Multidecadal Oscillation are identified as statistically significant tele‐connectors of aggregate loss. This research aims to advance the understanding of compound continental flood hazard and the potential large‐scale climate teleconnections that lead to such compound floods.

Geology↗

DOE OSTI2021

Optimizing Power Generation of a Bottom-Raised Oscillating Surge Wave Energy Converter Using a Theoretical Model: Preprint

Preliminary sizing of an oscillating surge wave energy converter (OSWEC) is an iterative process that relies on knowledge of the relevant hydrodynamic coefficients for a given geometry. Often, the complex definition of the device geometry requires coefficients to be obtained through experiments or numerical boundary element solvers such as WAMIT. These techniques demand significant user and computational effort, therefore inhibiting the fine scale parametrization of object dimensions. In this study, a theoretical model, originally presented in Michele et al. (2016), is developed and demonstrated to efficiently optimize the power production for an OSWEC device (subjected to certain environmental conditions) with variations in device widths, heights, and distances from the seabed. Assuming negligible device thickness, the OSWEC motions are modelled as a bottom-raised two-dimensional flap in regular waves using potential flow theory formulated in elliptical coordinates. The solutions to this diffraction-radiation problem are obtained using Mathieu functions with appropriate boundary conditions. The resulting potentials are then used to derive frequency-dependent expressions for the added mass and radiation damping coefficients, along with wave excitation magnitude in surge, pitch, and coupled surge-pitch motions. Good agreement in hydrodynamic coefficient curves is shown between the theoretical model and the numerical results obtained from the boundary element-based program WAMIT. The theoretical model is then employed to maximize the time-averaged output power while maintaining or reducing the hinge reaction force, with variations in device dimensions, wave frequency and amplitude.

ACE↗

DOE OSTI2021

Optimizing Power Generation of a Bottomraised Oscillating Surge Wave Energy Converter Using a Theoretical Model

ACE↗

DOE OSTI2020

Bayesian calibration of a hybrid nuclear collision model using $\textit{p}$₋Pb and Pb-Pb data at energies available at the CERN Large Hadron Collider

Here, we posit a unified hydrodynamic and microscopic description of the quark-gluon plasma (QGP) produced in ultrarelativistic p₋Pb and Pb-Pb collisions at $\sqrt{s}_\text{NN}$ = 5.02 TeV and evaluate our assertion using Bayesian inference. Specifically, we model the dynamics of both collision systems using initial conditions with parametric nucleon substructure, a preequilibrium free streaming stage, event-by-event viscous hydrodynamics, and a microscopic hadronic afterburner. Free parameters of the model, which describe the initial state and QGP medium are then simultaneously calibrated to fit charged-particle yields, mean $p_T$, and flow cumulants. We argue that the global agreement of the calibrated model with the experimental data strongly supports the existence of hydrodynamic flow in small collision systems at ultrarelativistic energies, and that the flow produced develops at length scales smaller than a single proton. Posterior estimates for the model's input parameters are obtained, and new insights into the temperature dependence of the QGP transport coefficients and event-by-event structure of the proton are discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Studies of optical and chemical properties of aged and fresh biomass burning absorbing aerosols for climate models

Particulate emissions from burning fuels from sub-Saharan Africa is currently poorly characterized. With increasing population and industrialization, emissions are expected to grow. Optical methods for measuring light absorption in the ultraviolet (UV) and visible (vis) regions of the spectrum are crucial for understanding the optical properties of BB aerosols (Bond and Bergstrom, 2006; Lack and Cappa, 2010; Moschos et al., 2021). One such instrument is the dual-spot AE33 model aethalometer is a common filter-based instrument that can be used to measure aerosol absorption properties (Hansen et al., 1984). This instrument has many figures of merit; however, the method's limitations include potential biases from scattering within the filter material, multiple scattering effects of the particles, filter loading (i.e. particle shadowing), and the need for wavelength-specific correction factors (Cλ), which depend on accurate intercomparison with other in situ techniques (Bond et al., 1999; Collaud Coen et al., 2010). This work aims to: 1. Optically characterize BB aerosol generated from African fuel 2. Correct the aethalometer at multiple wavelengths 3. Parametrize these correction factors. 4. Combusting the same fuels with two difference tube furnace systems assess the general applicability of this flexible means of producing BB aerosol. This was accomplished by conducting laboratory studies at Los Alamos National Laboratory (LANL) and North Carolina A&T State University (NCA&T), where aethalometer measurements were compared to in situ optical measurements. Mass cross sections of BB aerosol from these under-studied fuels will be determined along with their wavelength dependence.

09 BIOMASS FUELS↗

DOE OSTI2025

Effect of the space weather conditions on the Earth magnetosphere soft X-ray emissivity

The aim of the study is to model and characterize the soft X-ray emissivity on the Earth magnetosphere for different space weather conditions (SWC), providing information to interpret the soft X-ray measurements of the Solar wind Magnetosphere Ionosphere Link Explorer space mission. The MHD code pluto in spherical coordinates is used to perform parametric studies with respect to the solar wind (SW) dynamic pressure (considering density and velocity effects independently) as well as the IMF intensity and orientation, predicting the soft X-ray emissivity for different SWC. The integrated soft X-ray emissivity inside the magnetosheath is calculated as a proxy of the soft X-ray emission dependencies with the SWC independently of the satellite orbit and camera line of sight. The analysis indicates fluctuations of the interplanetary magnetic field (IMF) orientation and magnitude may significantly affect the measured soft X-ray emission although changes in the SW dynamic pressure should be the main source of variability. The southward IMF orientation leads to the configuration with the largest soft X-ray emissivity and northward to the lowest. Strongly distorted magnetospheres explored in configurations showing SW and IMF parameters comparable to the impact of interplanetary coronal mass ejections may show a decrease of the soft X-ray emissivity as the IMF magnitude increases, explained by the strong magnetosphere compression and constriction of the magnetosheath region where the soft X-ray emissivity maximum is located. The simulations also indicate large excursions of the soft X-ray emissivity maximum inside the magnetosheath as the IMF magnitude and SW dynamic pressure fluctuate particularly for radial and ecliptic IMF orientations.

Earth↗

DOE OSTI2025

Unraveling nonperturbative QCD with transverse momentum hadronic structures

The main purpose of this thesis is to investigate the theoretical foundations of the factorization theorems that involve transverse quark and gluon momentum distributions, and to better understand the interface between foundational questions and phenomenological applications. Many of these applications involve using transverse parton momentum dependent (TMD) correlation functions as tools for probing the complex nonperturbative structures of the hadrons. We first introduce the concepts of collinear and TMD factorization in a toy-model theory and, by leveraging the comparative simplicity of such a model, we test the range of validity and limitations of the factorization approach. At the same time, we introduce the conventional approaches that are adopted for the phenomenological extractions of the TMD distributions, and catalog the advantages and disadvantages. Following the general theoretical framework of factorization, we then develop a different approach to TMD phenomenology that is able to systematically integrate the perturbative and non perturbative information in parametrizations of TMD distributions, while being completely consistent with their operator definitions and the predictions of QCD, including their nontrivial evolution. The name Hadron Structure Oriented approach, or HSO, is coined in order to emphasize the central role of the nonperturbative nature of QCD and its relation to the partonic structure of hadrons. Finally, we provide a first phenomenological implementation of the HSO approach by extracting TMD distributions relying on low-to-moderate energy Drell-Yan data. The quality and robustness of the results are then compared against higher energy processes like high-Q2 Z0 boson production. Our analysis demonstrates the feasibility of this novel approach and points the way toward the improvements it can achieve in future applications.

Rainaldi, Tommaso [Old Dominion Univ., Norfolk, VA↗

DOE OSTI2025

Testing the parametric model for self-interacting dark matter using matched halos in cosmological simulations

Here, we systemically evaluate the performance of the self-interacting dark matter (SIDM) halo model proposed in Ref.Yang et al. (2023) with matched halos from high-resolution cosmological CDM and SIDM simulations. The model incorporates SIDM effects along mass evolution histories of CDM halos and it is applicable to both isolated halos and subhalos. We focus on the accuracy of the model in predicting halo density profiles at z = 0 and the evolution of maximum circular velocity. We find the model predictions agree with the simulations within 10%–50% for most of the simulated (sub)halos, 50%–100% for extreme cases. This indicates that the model effectively captures the gravothermal evolution of the halos with very strong, velocity-dependent self-interactions. For an example application, we apply the model to study the impact of various SIDM scenarios on strong lensing perturber systems, demonstrating its utility in predicting SIDM effects for small-scale structure analyses. Our findings confirm that the model is an effective tool for mapping CDM halos into their SIDM counterparts.

Yang, Daneng [Chinese Academy of Sciences, Nanjing↗

DOE OSTI2022

A Framework to Analyze the Requirements of a Multiport Megawatt-Level Charging Station for Heavy-Duty Electric Vehicles

Widespread adoption of heavy-duty (HD) electric vehicles (EVs) will soon necessitate the use of megawatt (MW)-scale charging stations to charge high-capacity HD EV battery packs. Such a station design needs to anticipate possible station traffic, average and peak power demand, and charging/wait time targets to improve throughput and maximize revenue-generating operations. High-power direct current charging is an attractive candidate for MW-scale charging stations at the time of this study, but there are no precedents for such a station design for HD vehicles. We present a modeling and data analysis framework to elucidate the dependencies of a MW-scale station operation on vehicle traffic data and station design parameters and how that impacts vehicle electrification. This framework integrates an agent-based charging station model with vehicle schedules obtained through real-world vehicle telemetry data analysis to explore the station design and operation space. A case study applies this framework to a Class 8 vehicle telemetry dataset and uses Monte Carlo simulations to explore various design considerations for MW-scale charging stations and EV battery technologies. The results show a direct correlation between optimal charging station placement and major traffic corridors such as cities with ports, e.g., Los Angeles and Oakland. Corresponding parametric sweeps reveal that while good quality of service can be achieved with a mix of 1.2-megawatt and 100-kilowatt chargers, the resultant fast charging time of 35–40 min will need higher charging power to reach parity with refueling times.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2025

Mesoscale Modeling Approach for Quantifying Microstructure-Aware Micromechanical Responses in Metal Hydrides

Metal hydrides can undergo significant volume changes upon hydrogen uptake and release, which induce a mechanical response that depends not only on the evolving hydrogen composition but also on the microstructure. We present a comprehensive mesoscale modeling framework based on microelasticity theory to quantify the micromechanical responses of metal hydrides, specifically focusing on a hydrogenating polycrystalline MgH 2x particle within a host material as a model micromechanical system. Utilizing digitally generated realistic microstructures and density-functional-theory-derived parameters, we analyzed highly nonuniform local stress profiles in the polycrystalline hydrides under the clamping force exerted by the host during hydrogenation. Our framework also allows us to predict the corresponding strain energy accumulation and mechanical hot spots formation in the hydrides, highlighting their roles in thermodynamic destabilization and mechanical failure, respectively. Through extensive parametric simulations, we further quantified the influence of interface type, crystallinity, grain size, loading ratio, and host stiffness, providing practical guidance for optimizing microstructural design and host material selection. This proposed approach is broadly applicable to micromechanical systems with complex microstructural features involving chemical reaction- and/or phase-transformation-induced deformation.

36 MATERIALS SCIENCE↗

DOE OSTI2025

SASHIMI-SIDM: semi-analytical subhalo modelling for self-interacting dark matter at sub-galactic scales

We combine the semi-analytical structure formation model, SASHIMI, which predicts subhalo populations in collisionless, cold dark matter (CDM), with a parametric model that maps CDM halos to self-interacting dark matter (SIDM) halos. The resulting model, SASHIMI-SIDM, generates SIDM subhalo populations down to sub-galactic mass scales, for an arbitrary input cross section, in minutes. We show that SASHIMI-SIDM agrees with SIDM subhalo populations from high-resolution cosmological zoom-in simulations in resolved regimes. Crucially, we predict that the fraction of core-collapsed subhalos peaks at a mass scale determined by the input SIDM cross section and decreases toward higher halo masses, consistent with the predictions of gravothermal models and cosmological simulations. For the first time, we also show that the core-collapsed fraction decreases toward lower halo masses. While the dependence of the collapse time on mass and concentration implies such behaviour, our semi-analytical approach allows us to quantify and illustrate this trend clearly across the full mass spectrum of subhalos, including for subhalo masses below the resolution limit of any current cosmological SIDM simulation. As a proof of principle, we apply SASHIMI-SIDM to predict the boost to the local dark matter density and annihilation rate from core-collapsed SIDM subhalos, which can be enhanced relative to CDM by an order of magnitude for viable SIDM models. Thus, SASHIMI-SIDM provides an efficient and reliable tool for scanning SIDM parameter space and testing it with astrophysical observations. The code is publicly available at https://github.com/shinichiroando/sashimi-si.

cosmological simulations↗

DOE OSTI2024

A novel Bayesian approach for decomposing the radio emission of quasars: I. Modelling the radio excess in red quasars

ABSTRACT Studies show that both radio jets from the active galactic nuclei (AGNs) and the star formation (SF) activity in quasar host galaxies contribute to the quasar radio emission; yet their relative contributions across the population remain unclear. Here, we present an improved parametric model that allows us to statistically separate the SF and AGN components in observed quasar radio flux density distributions, and investigate how their relative contributions evolve with AGN bolometric luminosity ($L_\mathrm{bol}$) and redshift (z) using a fully Bayesian method. Based on the newest data from LOw-Frequency ARray Two-metre Sky Survey data release 2, our model gives robust fitting results out to $z\sim 4$, showing a quasar host galaxy SF rate (SFR) evolution that increases with bolometric luminosity and with redshift out to $z\sim 4$. This differs from the global cosmic SFR density, perhaps due to the importance of galaxy mergers. The prevalence of radio AGN emissions increases with quasar luminosity, but has little dependence on redshift. Furthermore, our new methodology and large sample size allow us to subdivide our data set to investigate the role of other parameters. Specifically, in this paper, we explore quasar colour and demonstrate that the radio excess in red quasars is due to an enhancement in AGN-related emission, since the host galaxy SF contribution to the total radio emission is independent of quasar colour. We also find evidence that this radio enhancement occurs mostly in quasars with weak or intermediate radio power.

Yue, B. -H (ORCID:0009000989352929)↗

DOE OSTI2024

TMD phenomenology with the HSO approach

Transverse momentum dependent (TMD) observables are typically classified in terms of their contributions coming from different regions in transverse momentum. The low transverse momentum behavior is often ascribed to intrinsic nonperturbative properties of the hadron described by TMD factorization, while the large transverse momentum region can be computed using fixed order collinear perturbation theory. Combining both pictures in a consistent way presents challenges, for practical calculations as well as the interpretation of results. We discuss a recent approach that is designed to retain a physical interpretation in terms of hadron structure while alleviating tension with techniques used at much higher energies. The approach is organized to allow for convenient nonperturbative model building in a way that incorporates both perturbative and non perturbative contributions in the parametrization of TMD densities while guaranteeing the matching in the large transverse momentum region.

Rainaldi, Tommaso↗

DOE OSTI2024

An attractive model: simulating fuzzy dark matter with attractive self-interactions

ABSTRACT Fuzzy dark matter (FDM), comprised of ultralight ($m \sim 10^{-22}\,{\rm eV}$) boson particles, has received significant attention as a viable alternative to cold dark matter (CDM), as it approximates CDM on large scales (${\gtrsim}1$ Mpc) while potentially resolving some of its small-scale problems via kiloparsec-scale quantum interference. However, the most basic FDM model, with one free parameter (the boson mass), is subject to a tension: small boson masses yield the desired cores of dwarf galaxies but underpredict structure in the Lyman-α forest, while large boson masses render FDM effectively identical to CDM. This Catch-22 problem may be alleviated by considering an axion-like particle with attractive particle self-interactions. We simulate an idealized FDM halo with self-interactions parametrized by an energy decay constant $f \sim 10^{15}~\rm {GeV}$ related to the axion symmetry-breaking conjectured to solve the strong-CP problem in particle physics. We observe solitons, a hallmark of FDM, condensing within a broader halo envelope, and find that the density profile and soliton mass depend on self-interaction strength. We propose generalized formulae to extend those from previous works to include self-interactions. We also investigate a critical mass threshold predicted for strong interactions at which the soliton collapses into a compact, unresolved state. We find that the collapse happens quickly, and its effects are initially contained to the central region of the halo.

Painter, Connor A. (ORCID:0000000235314806)↗

DOE OSTI2025

Near-Efficient and Non-Asymptotic Multiway Inference

We establish non-asymptotic efficiency guarantees for tensor decomposition–based inference in count data models. Under a Poisson framework, we consider two related goals: (i) parametric inference , the estimation of the full distributional parameter tensor, and (ii) multiway analysis , the recovery of its canonical polyadic (CP) decomposition factors. Our main result shows that in the rank-one setting, a rank-constrained maximum-likelihood estimator achieves multiway analysis with variance matching the Cramér–Rao Lower Bound (CRLB) up to absolute constants and logarithmic factors. This provides a general framework for studying “near-efficient” multiway estimators in finite-sample settings. For higher ranks, we illustrate that our multiway estimator may not attain the CRLB; nevertheless, CP-based parametric inference remains nearly minimax optimal, with error bounds that improve on prior work by offering more favorable dependence on the CP rank. Numerical experiments corroborate near-efficiency in the rank-one case and highlight the efficiency gap in higher-rank scenarios.

97 MATHEMATICS AND COMPUTING↗