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DOE OSTI2025

Relativistic gas accretion onto supermassive black hole binaries from inspiral through merger

Accreting supermassive black hole binaries are powerful multimessenger sources emitting both gravitational and electromagnetic (EM) radiation. Understanding the accretion dynamics of these systems and predicting their distinctive EM signals is crucial to informing and guiding upcoming efforts aimed at detecting gravitational waves produced by these binaries. To this end, accurate numerical modeling is required to describe both the spacetime and the magnetized gas around the black holes. In this paper, we present two key advances in this field of research. First, we have developed a novel 3D general relativistic magnetohydrodynamics (GRMHD) framework that combines multiple numerical codes to simulate the inspiral and merger of supermassive black hole binaries starting from realistic initial data and running all the way through merger. Throughout the evolution, we adopt a simple but functional prescription to account for gas cooling through photon emission. Next, we have applied our new computational method to follow the time evolution of a circular, equal-mass, nonspinning black hole binary for ∼200 orbits, starting from a separation of 20⁢𝑟 𝑔 and reaching the postmerger evolutionary stage of the system. We have shown how mass continues to flow toward the binary even after the binary “decouples” from its surrounding disk, but the accretion rate onto the black holes diminishes. We have identified how the minidisks orbiting each black hole are slowly drained and eventually dissolve as the binary compresses. We confirm previous findings that the system’s luminosity decreases by a factor of a few during inspiral; however, we observe an abrupt increase by ∼50% in this quantity at the time of merger, likely accompanied by an equally abrupt change in spectrum. Lastly, we have demonstrated that during the inspiral, fluid ram pressure regulates the fraction of the magnetic flux transported to the binary that attaches to the black holes’ horizons.

Accretion disk & black-hole plasma↗

DOE OSTI2025

Uncertainties in Simulating Flooding During Hurricane Harvey Using 2D Shallow Water Equations

Abstract Flooding is one of the most impactful weather‐related natural hazards. Numerical models that solve the two dimensional (2D) shallow water equations (SWE) represent the first‐principles approach to simulate all types of spatial flooding, such as pluvial, fluvial, and coastal flooding, and their compound dynamics. High spatial resolution (e.g., () m) is needed in 2D SWE simulations to capture flood dynamics accurately, resulting in formidable computational challenges. Thus, relatively coarser spatial resolutions are used for large‐scale simulations of flooding, which introduce uncertainties in the results. It is unclear how the uncertainty associated with the model resolution compares to the uncertainties in precipitation data sets and assumptions regarding boundary conditions when channelized flows interact with other water bodies. In this study, we compare these three sources of uncertainties in 2D SWE simulations for the 2017 Houston flooding event. Our results show that precipitation uncertainty and mesh resolution have more significant impacts on the simulated streamflow and inundation dynamics than the choice of the downstream boundary condition at the watershed outlet. We point out the viability to confine the uncertainty of coarsening mesh resolution by using the variable resolution mesh (VRM) which refines critical topographic features with far fewer grid cells. Specifically, in simulations with VRM, the simulated inundation depths over the refined region are comparable to that use the finest uniform mesh. This study contributes to understanding the challenges and pathways for applying 2D SWE models to improve the realism of flood simulations over large scales.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

High-Fidelity Numerical Wave Tank Verification & Validation Study: Wave Generation Through Paddle Motion: Preprint

This paper presents a numerical benchmark study of wave propagation due to a paddle motion using different high-fidelity numerical models, which are capable of replicating the nearly actual physical wave tank testing. A full time series of the measured wave generation paddle motion which was used to generate wave propagation in the physical wave tank will be utilized in each of the models contributed by IEA OES Task 10's participants, which includes both computational fluid dynamics (CFD) and smooth hydrodynamic particle (SPH). The high-fidelity simulations of the physical wave testcase will allow for the evaluation of the initial transient effects from wave ramp-up and its evolution in the wave tank over time for two representative regular waves with varying levels of nonlinearity. A couple of interesting metrics like the predicted wave surface elevation at select wave probes, wave period, and phase-shift in time will be assessed to evaluate the relative accuracy of numerical models versus experimental data within specified time intervals. These models will serve as a guide for modelers in the wave energy community and provide a base case to allow further and more detailed numerical modeling of the fixed Kramer Sphere Cases under wave excitation force wave tank testing.

HYDRO ENERGY,TIDAL AND WAVE POWER↗

DOE OSTI2025

Kelvin–Helmholtz instability under stabilizing parallel magnetic field in nonhomogeneous compressible MHD flows

We study the Kelvin–Helmholtz instability (KHI) for the general case of a compressible, nonhomogeneous, magnetized plasma flow. The study is limited to a vortex sheet interface with an imposed parallel magnetic field. We introduce a new formalism based on a convective Mach number M c , a convective Alfvénic Mach number M Ac , and a total convective Mach number that combines the two. We derive an analytic expression of the KHI growth rate for a homogeneous flow (i.e., zero Atwood number, A=0) that converges toward both the expression for unmagnetized compressible flow and Chandrasekhar's expression for magnetized incompressible flow. Otherwise, the dispersion relation is solved numerically and allows deriving general stability diagrams of magnetized KHI for the triplet (A, M c , β −plasma) parameters. We show these parameters uniquely define all configurations for a parallel magnetic field. We also construct diagrams with respect to the convective Alfvénic Mach number, the β − plasma parameter, or the magnetic field showing which magnetic field strength is required for stabilizing a given shear flow. The theoretical growth rates are compared with 18 simulations made with the GAMERA code, currently used for 3D magnetospheric simulations. Finally, we apply our results to the analysis of a past KHI experiment performed at the OMEGA laser facility, showing linear theory succeeds to provide accurate estimates of the growth rate at early times. We further discuss how our results can inform future experiments in the high-Mach magnetized regime at the National Ignition Facility. Possible limitations of the study due to resistive, mixing, or turbulence effects are discussed.

compressible flows↗

DOE OSTI2024

High Temperature Copper Metallization: Demand, Hurdles and Reliability

As newer cells structures come online, the pressing need to replace silver in the metallization pastes has renewed interest in alternative technologies employing base metals. Copper typically leads the charge with its abundance and lower cost but has faced numerous obstacles from relatively higher oxidation and diffusion rates which can damage the lifetime of the devices. In this study, a low-cost alternative to silver metallization pastes has been shown on PERC cells. The screen printable copper paste can be fired in air at temperatures >500 degrees C, and the impact of processing conditions and equipment on the performance and reliability of 274 cm2 cells have been evaluated. Through damp heat testing of micro-modules using 16 cm2 cells, routes that can lead to both the failure and success of durable contacts have been demonstrated.

copper↗

DOE OSTI2025

A multiscale model of the action of a capsid assembly modulator for the treatment of chronic hepatitis B

Chronic hepatitis B virus (HBV) infection is strongly associated with increased risk of liver cancer and cirrhosis. While existing treatments effectively inhibit the HBV life cycle, viral rebound frequently occurs following treatment interruption. Consequently, functional cure rates of chronic HBV infection remain low and there is increased interest in a novel treatment modality, capsid assembly modulators (CAMs). Here, we develop a multiscale mathematical model of CAM treatment in chronic HBV infection. By fitting the model to participant data from a phase I trial of the first-generation CAM vebicorvir, we estimate the drug’s dose-dependent effectiveness and identify the physiological mechanisms that drive the observed biphasic decline in HBV DNA and RNA, and mechanistic differences between HBeAg-positive and negative infection. Finally, we demonstrate analytically and numerically that the relative change of HBV RNA more accurately reflects the antiviral effectiveness of a CAM than the relative change in HBV DNA.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Numerical Method Improvements in Griffin for Pebble Bed Reactors with a Focus on the Computation of Burnup

Griffin, a MOOSE (Multiphysics Object-Oriented Simulation Environment) based application targeting transient multiphysics modeling of advanced reactors, has been used recently to model both high-temperature gas-cooled and fluoride-salt-cooled pebble bed reactors (PBRs). Griffin uses deterministic methods for solving neutron transport and an Eulerian approach to model pebble movement. An Eulerian approach is also used to directly compute burnup instead of using a pass approach like other tools such as VSOP or PANGU. This work discusses verification efforts and numerical method improvements related specifically to the Eulerian modeling approach implemented for directly computing pebble burnup.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

Particle removal from a flat surface using a translating bounded vortex flow

A bounded vortex flow is a hydrodynamic approach for removal of particles from a surface without scattering the particles onto nearby surfaces. The bounded vortex flow field is generated by a nozzle that combines azimuthally tilted jets arranged in a circular pattern and a central suction port. When the nozzle face is directed toward an ‘impingement surface’, the flow develops a wall-normal intake vortex below the suction outlet, which causes high shear stress on the impingement surface. When particles are present on the impingement surface, the high shear stress causes particles to roll along the surface and to be lifted off the surface and transported up the core of the wall-normal vortex into the suction outlet. In typical applications, the nozzle would be translated along the impingement surface to clean particles from the surface. The current paper reports on an experimental study of the effect of nozzle translation on the effectiveness of the bounded vortex flow field for particle mitigation. The effectiveness of particle mitigation was examined as a function of flow rate through the nozzle, particle size, and nozzle translation velocity relative to the impingement surface. As a result, numerical computations are used to relate the flow rate to the maximum shear stress on the impingement surface, which is then used to theoretically predict onset of particle motion.

42 ENGINEERING↗

DOE OSTI2025

Flame Characterization of a Hydrogen Micromix Burner using Experimental and Numerical Methods - Extended Abstract

Micromix combustion presents a promising solution for integrating hydrogen into gas turbine combustors, offering rapid and compact air-fuel mixing that effectively shortens the combustion zone and significantly reduces nitrogen oxides (NOX) emissions. A major challenge in hydrogen combustion systems is flashback, which is mitigated through short mixing lengths and high flow velocities. This study investigates three fuel injector designs – zero swirl, low swirl, and high swirl – for a 6-mm inner diameter nozzle, where hydrogen is injected through six 0.3 mm diameter holes in a jet-in-crossflow configuration relative to the airstream. Numerical simulations indicate stable flame formation, moderate peak flame temperatures, and subsequent low NOx potential for all designs. These injectors have been fabricated using additive manufacturing, and upcoming experiments will explore flame structure and NOx behavior across varying fuel injection angles, equivalence ratios and pre-mixer velocities. These efforts aim to advance the development of low-emission hydrogen micromix combustion.

hydrogen↗

DOE OSTI2025

The Influence of Land‐Surface Conditions on the 2020–2021 Western US Drought

Abstract In summer 2021, 90% of the western United States (WUS) experienced drought, with over half of the region facing extreme or exceptional conditions, leading to water scarcity, crop loss, ecological degradation, and significant socio‐economic consequences. Beyond the established influence of oceanic forcing and internal atmospheric variability, this study highlights the importance of land‐surface conditions in the development of the 2020–2021 WUS drought, using observational data analysis and novel numerical simulations. Our results demonstrate that the soil moisture state preceding a meteorological drought, due to its intrinsic memory, is a critical factor in the development of soil droughts. Specifically, wet soil conditions can delay the transition from meteorological to soil droughts by several months or even nullify the effects of La Niña‐driven meteorological droughts, while drier conditions can exacerbate these impacts, leading to more severe soil droughts. For the same reason, soil droughts can persist well beyond the end of meteorological droughts. Our numerical experiments suggest a relatively weak soil moisture‐precipitation coupling during this drought period, corroborating the primary contributions of the ocean and atmosphere to this meteorological drought. Additionally, drought‐induced vegetation losses can mitigate soil droughts by reducing evapotranspiration and slowing the depletion of soil moisture. This study highlights the importance of soil moisture and vegetation conditions in seasonal‐to‐interannual drought predictions. Findings from this study have implications for regions like the WUS, which are experiencing anthropogenically‐driven soil aridification and vegetation greening, suggesting that future soil droughts in these areas may develop more rapidly, become more severe, and persist longer.

Jiang, Yelin [Lamont‐Doherty Earth Observatory Col↗

DOE OSTI2025

Low spontaneous Brillouin scattering in anti-resonant hollow-core fibers in GHz frequency range

Brillouin light scattering (BLS) is a powerful experimental tool that can be used to gain insights into the fundamental and applied properties of matter, like dispersions of quasiparticles in a solid, as well as their spatiotemporal dynamics. Many applications of light scattering favor the use of optical fibers in place of free-space optics. In this study, we compare the performance of anti-resonant hollow core fibers to that of conventional solid core fused silica fibers for BLS experiments in the GHz frequency range. Conventional fibers are barely suitable for low-noise measurements because of the spontaneous scattering of photons on various phononic modes present in the core and cladding. In the case of the hollow-core fiber, we identify a range of discrete phononic modes and associate them with the various acoustic modes of the structure surrounding the hollow core using finite-element numerical simulations. The measured relative intensity of the spontaneous BLS signal from these modes is orders of magnitude smaller than that of a solid-core fiber, making anti-resonant hollow-core fibers one of the best solutions for the single-mode light guidance for BLS and potentially other low-noise photonic experiments.

36 MATERIALS SCIENCE↗

DOE OSTI2025

EOSPAC User's Manual: Version 6.5 Second Edition (Rev. 3)

The EOSPAC utility package is a collection of interface routines, which can be used to access the SESAME data library and perform various data adjustments and interpolations on the SESAME data. The SESAME data library contains both thermodynamic (e.g., equation of state) and transport coefficients (e.g., opacity and conductivity). Note, for simplicity, the term EOS (equation of state) used herein includes both thermodynamic variables and transport coefficients. The EOSPAC utility package is designed to be used by physics codes (henceforth ”host codes”) written in multiple languages and on multiple platforms. The remainder of this manual is organized into several sections. Chapter 2 discusses conventions such as data organization and routine names. Chapter 3 provides a general overview of basic theory and models implemented within EOSPAC. Chapter 4 provides a general overview of how to use the EOSPAC interface library. Chapters 5 to 7 describe the public interfaces of EOSPAC in detail. Chapter 8 provides a brief introduction to some related tools, which may be of use to the user. Chapter 9 provides details related to some selected numerical features of EOSPAC. Chapter 10 gives examples for using the interface routines described in chapters 5 to 7. Chapter 11 provides technical support contact information. Chapter 12 contains a brief set of acknowledgments. Chapter 13 contains a list of referenced documents. Finally, chapter 14 lists the “table types: mnemonic conventions”, “table types: grouped by category, sorted by name”, “table types: eospac version 5 cross reference”, “options: setup phase”, “data information parameters”, “meta-data information parameters”, “options: interpolation phase”, and the “error codes”.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2026

Magnetic flux emergence in binary neutron star remnants

Using high-resolution AthenaK simulations of a twisted toroidal flux tube, we study the flux emergence of magnetic structures in the shear layer of a hot massive neutron star typical of a binary neutron star remnant. High-resolution simulations demonstrate that magnetic buoyant instabilities allow for emergence only for extremely large magnetic fields significantly exceeding 10 17 G, and more typical fields around 10 16 G are instead dominated by hydrodynamic effects. Because merger remnants tend to be stable against hydrodynamic convection, our work places strong limitations on the mechanisms by which massive binary neutron star remnants can produce the magnetically-driven outflows needed to power jets.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Propagation of partially spatially coherent laser beams in instantaneous Kerr media

The propagation of intense, partially spatially coherent laser beams in a medium with instantaneous third-order susceptibility is studied analytically and numerically. For sufficiently high power relative to that required for nonlinear self-focusing, the propagation initially proceeds in two stages. In the first stage, spatial coherence builds up, and in the second stage, the number of speckles reduces. Once the degree of coherence is sufficiently high, whole-beam self-focusing occurs. The beam power is mostly confined within the initial spot radius. Two analytical approaches for describing the evolution of the beam are presented. The method of moments leads to an analytical solution for the rms spot radius that is in excellent agreement with simulations. This method does not require any knowledge of the field statistics beyond the initial conditions and provides no information about the evolution of the individual speckles. The other approach employs a self-similar solution for the second-order coherence function of the field and assumes that the fourth-order coherence function is factorizable and obeys complex circular Gaussian random statistics. The latter method also leads to an analytical expression for the spot radius, but its predictions for the qualitative evolution of the speckles disagree with wave-optics simulations.

lasers↗

DOE OSTI2024

Nanoscale structural correlations in a model cuprate superconductor

Understanding the extent and role of inhomogeneity is a pivotal challenge in the physics of cuprate superconductors. While it is known that structural and electronic inhomogeneity is prevalent in the cuprates, it has proven difficult to disentangle compound-specific features from universally relevant effects. Here, in this study, we combine advanced neutron and x-ray diffuse scattering with numerical modeling to obtain insight into bulk structural correlations in HgBa 2 ⁢ CuO 4+δ . This cuprate exhibits a high optimal transition temperature of nearly 100 K, pristine charge-transport behavior, and a simple average crystal structure without long-range structural instabilities, and is therefore uniquely suited for investigations of intrinsic inhomogeneity. We uncover diffuse reciprocal-space patterns that correspond to prominent nanoscale correlations of atomic displacements perpendicular to the CuO 2 planes. The real-space nature of the correlations is revealed through three-dimensional pair distribution function analysis and complementary numerical refinement. We find that relative displacements of ionic and CuO 2 layers play a crucial role, and that the structural inhomogeneity is not directly caused by the presence of conventional point defects. The observed correlations are therefore intrinsic to HgBa 2 ⁢ CuO 4+δ , and thus likely important for the physics of cuprates more broadly. It is possible that the structural correlations are closely related to the unusual superconducting fluctuations and Mott-localization in these complex oxides. As advances in scattering techniques yield increasingly comprehensive data, the experimental and analysis tools developed here for large volumes of diffuse scattering data can be expected to aid future investigations of a wide range of materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Ensemble Simulation Techniques and Fast Randomized Algorithms

The major goals of the project were to develop and analyze new ensemble simulation techniques, including trajectory stratification and preconditioned MCMC techniques, as well as develop fast numerical linear algebra techniques closely related to ensemble simulation ideas. The trajectory stratification techniques involve simulating in parallel short trajectory fragments of a Markov process confined to a specific region of space‐time and then patching together the statistics gathered to assemble estimates of very general dynamical properties. We have also developed this approach for rare event simulation and extended the techniques to applications requiring a more general framework (such as electronic structure calculations). The preconditioned MCMC techniques involve simulating multiple Markov chains in parallel and then using information from the ensemble to speed the mixing of each individual chain. The fast randomized linear algebra methods are motivated by the diffusion Monte Carlo technique, but are applicable to finding the dominant eigenvalue of (almost) general matrices. For most non‐negative matrices, the schemes result in an error (compared to the power method) that is constant in the dimension of the problem. For more general matrices, we see a very clear sublinear cost trend in computational tests.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Finite-volume quantization condition from the N/D representation

We propose a new model-independent method for determining hadronic resonances from lattice QCD. The formalism is derived from the general principles of unitarity and analyticity, as encoded in the N/D representation of a partial-wave two-body amplitude. The associated quantization condition relates the finite-volume spectrum to the infinite-volume numerator $\mathscr{N}$, used to reconstruct the scattering amplitude from dispersive relations. Unlike the original Lüscher condition, this new formalism is valid for energies coinciding with the left-hand cuts from arbitrary one- and multiparticle exchanges.

Dawid, Sebastian M. [Univ. of Washington, Seattle,↗

DOE OSTI2026

Structure-aware Initialization via Numerical Continuation and Informed Priors

Scientific machine learning (SciML) often operates in ill-conditioned, weakly identifiable regimes due to limited data or indirect observations. In such settings, optimization and inference are highly sensitive to the starting point, making initialization--often under-reported--a consequential degree of freedom. Random initialization is not a neutral default as it induces an implicit prior over candidate solutions and can systematically bias the result, producing large run-to-run variability. Here, we formalize this view by treating initialization as a hidden confounder in SciML and develop a unifying theory for structure-aware initialization via numerical continuation, constructing warm starts from related problem instances. Across representative tasks, including physics-informed neural networks, maximum likelihood estimation, and variational inference, warm starts have been shown to consistently reduce optimization effort and improve reliability.

Data integrity↗