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DOE OSTI2024

Pressure stability in explicitly coupled simulations of poromechanics with application to CO 2 sequestration

We study in detail the pressure stabilizing effects of the non-iterated fixed-stress splitting in poromechanical problems which are nearly undrained and incompressible. When applied in conjunction with a spatial discretization which does not satisfy the discrete inf–sup condition, namely a mixed piecewise linear–piecewise constant spatial discretization, the explicit fixed-stress scheme can have a pressure stabilizing effect in transient problems. This effect disappears, however, upon time step refinement or the attainment of steady state. The interpretation of the scheme as an Augmented Lagrangian method similar to Uzawa iteration for incompressible flow helps explain these results. Moreover, due to the slowly evolving solution within undrained seal regions, we show that the explicit fixed-stress scheme requires very large time steps to reveal its pressure stabilizing effect in examples of geologic CO 2 sequestration. We note that large time steps can result in large errors in drained regions, such as the aquifer or reservoir regions of these examples, and can prevent convergence of nonlinear solvers in the case of multiphase flows, which can make the explicit scheme an unreliable source of pressure stabilization. We conclude by demonstrating that pressure jump stabilization is as effective in the explicit fixed-stress setting as in the fully implicit setting for undrained problems, while maintaining the stability and convergence of the fixed-stress split for drained problems.

58 GEOSCIENCES↗

DOE OSTI2025

Asymptotic-preserving dynamical low-rank method for the stiff nonlinear Boltzmann equation

In kinetic theory, numerically solving the full Boltzmann equation is extremely expensive. This is because the Boltzmann collision operator involves a high-dimensional, nonlinear integral that must be evaluated at each spatial grid point and every time step. The challenge becomes even more pronounced in the fluid (strong collisionality) regime, where the collision operator exhibits strong stiffness, causing explicit time integrators to impose severe stability restrictions. In this paper, we propose addressing this problem through a dynamical low-rank (DLR) approximation. The resulting algorithm requires evaluating the Boltzmann collision operator only r 2 times, where r, the rank of the approximation, is much smaller than the number of spatial grid points. We propose a novel DLR integrator, called the XL integrator, which reduces the number of steps compared to the available alternatives (such as the projector splitting or basis update & Galerkin (BUG) integrator). For a class of problems including the Boltzmann collision operator which enjoys a separation property between physical and velocity space, we further propose a specialized version of the XL integrator, called the sXL integrator. This version requires solving only one differential equation to update the low-rank factors. Furthermore, the proposed low-rank schemes are asymptotic-preserving, meaning they can capture the asymptotic fluid limit in the case of strong collisionality. Our numerical experiments demonstrate the efficiency and accuracy of the proposed methods across a wide range of regimes, from non-stiff (kinetic) to stiff (fluid).

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Hydrogen Production and Li-Ion Battery Performance with MoS2-SiNWs-SWNTs@ZnONPs Nanocomposites

This study explores the hydrogen generation potential via water-splitting reactions under UV-vis radiation by using a synergistic assembly of ZnO nanoparticles integrated with MoS2, single-walled carbon nanotubes (SWNTs), and crystalline silicon nanowires (SiNWs) to create the MoS2-SiNWs-SWNTs@ZnONPs nanocomposites. A comparative analysis of MoS2 synthesized through chemical and physical exfoliation methods revealed that the chemically exfoliated MoS2 exhibited superior performance, thereby being selected for all subsequent measurements. The nanostructured materials demonstrated exceptional surface characteristics, with specific surface areas exceeding 300 m2 g−1. Notably, the hydrogen production rate achieved by a composite comprising 5% MoS2, 1.7% SiNWs, and 13.3% SWNTs at an 80% ZnONPs base was approximately 3909 µmol h−1g−1 under 500 nm wavelength radiation, marking a significant improvement of over 40-fold relative to pristine ZnONPs. This enhancement underscores the remarkable photocatalytic efficiency of the composites, maintaining high hydrogen production rates above 1500 µmol h−1g−1 even under radiation wavelengths exceeding 600 nm. Furthermore, the potential of these composites for energy storage and conversion applications, specifically within rechargeable lithium-ion batteries, was investigated. Composites, similar to those utilized for hydrogen production but excluding ZnONPs to address its limited theoretical capacity and electrical conductivity, were developed. The focus was on utilizing MoS2, SiNWs, and SWNTs as anode materials for Li-ion batteries. This strategic combination significantly improved the electronic conductivity and mechanical stability of the composite. Specifically, the composite with 56% MoS2, 24% SiNWs, and 20% SWNTs offered remarkable cyclic performance with high specific capacity values, achieving a complete stability of 1000 mA h g−1 after 100 cycles at 1 A g−1. These results illuminate the dual utility of the composites, not only as innovative catalysts for hydrogen production but also as advanced materials for energy storage technologies, showcasing their potential in contributing to sustainable energy solutions.

Chemistry↗

DOE OSTI2025

Experimental determination of the magnetic anisotropy in five-coordinated Co( II ) field-induced single molecule magnets

Magnetic anisotropy of the central metal atom is a crucial property of single molecule magnets (SMMs). Small structural changes can alter the magnetic properties, and accurate experimental methods to investigate magnetic anisotropy are therefore critical. Here, we investigate two five-coordinated Co( II ) SMMs, [CoCl 2 Cltpy] (1) and [CoBr 2 Cltpy] (2) (Cltpy = 4′-chloro-2,2′:6′,2′′-terpyridine), through multiple techniques. Ab initio theoretical calculations performed on the two compounds show that both possess axial magnetic anisotropy with the magnetic easy axis pointing towards one of the terminal halogen atoms. Theoretical calculations on SMMs are typically done on isolated molecular species, and to validate this approximation the magnetic anisotropy was further studied through experimental techniques. EPR measurements confirm an axial anisotropy of 1, and magnetic measurements provide experimental Zero-Field Splitting (ZFS) parameters, showing that the values from theoretical calculations are slightly overestimated. The X-ray electron density determined from 20 K single-crystal synchrotron X-ray diffraction data provides estimated d-orbital populations also suggesting axial magnetic anisotropy in both systems, and furthermore suggesting a more pronounced axiality in 1 compared to 2. This is in good agreement with the results obtained from both magnetic measurements and theoretical calculations. The magnetic anisotropy of 1 is quantified experimentally through polarized powder neutron diffraction via the site susceptibility method, confirming an axial magnetic anisotropy of the compound. A slight deviation in the easy axis direction is observed between experimental and theoretical results. This, together with the overestimation of the ZFS parameters from theoretical calculations, shows that experimental investigation of the magnetic anisotropy of SMMs is of high relevance. Magnetic anisotropy of the central metal atom is a crucial property of single molecule magnets (SMMs).

Slavensky, Hannah H. [Aarhus Univ. (Denmark)] (ORC↗

DOE OSTI2023

Refining the GENEVA method for Higgs boson production via gluon fusion

We describe a number of improvements to the Geneva method for matching NNLO calculations to parton shower programs. In particular, we detail changes to the resummed calculation used in the matching procedure, including disentangling the cross section dependence on factorisation and beam scales, and an improved treatment of timelike logarithms. We also discuss modifications in the implementation of the splitting functions which serve to make the resummed calculation differential in the higher multiplicity phase space. These changes improve the stability of the numerical cancellation of the nonsingular term at small values of the resolution parameter. As a case study, we consider the gluon-initiated Higgs boson production process gg → H. We validate the NNLO accuracy of our predictions against independent calculations, and compare our showered and hadronised results with recent data taken at the ATLAS and CMS experiments in the diphoton decay channel, finding good agreement.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Performance of position-sensitive resistive silicon detectors in the Forward Array Using Silicon Technology (FAUST)

The silicon telescopes of the Forward Array Using Silicon Technology (FAUST) have been recently upgraded with silicon detectors which use resistive charge-splitting to measure the position of charged particles. This is in addition to the measurement of the total energy that these charged particles deposit in the detector. The upgrade results in increased angular resolution with a much smaller number of signals than silicon strip detectors with similar resolution. Here, a novel method of calibration has been used to demonstrate the efficacy of these position-sensitive detectors, and the detectors have been used in a commissioning experiment.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2023

Identifying native point defect configurations in α-alumina

Intimately intertwined atomic and electronic structures of point defects govern diffusion-limited corrosion and underpin the operation of optoelectronic devices. For some materials, complex energy landscapes containing metastable defect configurations challenge first-principles modeling efforts. Here, we thoroughly reevaluate native point defect geometries for the illustrative case of α-Al 2 O 3 by comparing three methods for sampling candidate geometries in density functional theory calculations: displacing atoms near a naively placed defect, initializing interstitials at high-symmetry points of a Voronoi decomposition, and Bayesian optimization. We find symmetry-breaking distortions for oxygen vacancies in some charge states, and we identify several distinct oxygen split-interstitial geometries that help explain literature discrepancies involving this defect. We also report a surprising and, to our knowledge, previously unknown trigonal geometry favored by aluminum interstitials in some charge states. Importantly, these new configurations may have transformative impacts on our understanding of defect migration pathways in aluminum-oxide scales protecting metal alloys from corrosion. Overall, the Voronoi scheme appears most effective for sampling candidate interstitial sites because it always succeeded in finding the lowest-energy geometry identified in this study, although no approach found every metastable configuration. Finally, we show that the position of defect levels within the band gap can depend strongly on the defect geometry, underscoring the need to conduct careful searches for ground-state geometries in defect calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Solar Thermochemical Carbon Dioxide Splitting Using Ceria and Iron Aluminate Foam Devices and Simulation of a Plant System for Demonstration

An international research project has been undertaken to integrate a unique solar thermal processing reactor system with ceria and iron aluminate as active redox materials for CO2 splitting. Experimental investigations for CO2 splitting were conducted using a solar simulator and tube furnace at Niigata University, followed by demonstrations using a high-flux solar furnace (HFSF) at the National Renewable Energy Laboratory (NREL) in Golden, CO. Each experimental setup consisted of foam devices composed of reticulated porous ceramic (RPC). The RPC has a full ceria or iron aluminate body. It fabricated using the replica method and subjected to a two-step redox reaction, which iteratively separated a stream of CO2 into O2 and CO. Reactivity was evaluated using CO production per mass of the reactive material. The tubular furnace yielded a CO production of 6.41 mL/g at a reduction temperature of 1600degrees C, showcasing a higher CO production rate and total amount than those obtained from experiments conducted with solar simulators and solar furnace setups. For iron aluminate RPC, the productivity was measured as 3.57 mL/g using HFSF at a reduction temperature of 1450degrees C. These results are somewhat higher than those of the previous experiment at lower reduction temperatures of 1400degrees C-1500degrees C. Additionally, the production of CO in the case of ceria RPC was compared with the steady flow model simulation, which assumed chemical equilibrium at various levels of oxygen partial pressure during the reduction process. On the basis of these results, this study proposes a solar fuel system with an open receiver that uses a high-temperature heat transfer fluid.

carbon dioxide thermochemical splitting↗

DOE OSTI2024

Highly confined epsilon-near-zero and surface phonon polaritons in SrTiO 3 membranes

Recent theoretical studies have suggested that transition metal perovskite oxide membranes can enable surface phonon polaritons in the infrared range with low loss and much stronger subwavelength confinement than bulk crystals. Such modes, however, have not been experimentally observed so far. Here, using a combination of far-field Fourier-transform infrared (FTIR) spectroscopy and near-field synchrotron infrared nanospectroscopy (SINS) imaging, we study the phonon polaritons in a 100 nm thick freestanding crystalline membrane of SrTiO 3 transferred on metallic and dielectric substrates. We observe a symmetric-antisymmetric mode splitting giving rise to epsilon-near-zero and Berreman modes as well as highly confined (by a factor of 10) propagating phonon polaritons, both of which result from the deep-subwavelength thickness of the membranes. Theoretical modeling based on the analytical finite-dipole model and numerical finite-difference methods fully corroborate the experimental results. Our work reveals the potential of oxide membranes as a promising platform for infrared photonics and polaritonics.

36 MATERIALS SCIENCE↗

DOE OSTI2026

MFC 5.0: An exascale many-physics flow solver

Many problems of interest in engineering, medicine, and the fundamental sciences rely on high-fidelity flow simulation, making performant computational fluid dynamics solvers a mainstay of the open-source software community. Previous work MFC 3.0 was made a published, documented, and open-source solver via Bryngelson et al. Comp. Phys. Comm. (2021) with numerous physical features, numerical methods, and scalable infrastructure. MFC 5.0 is a significant update to MFC 3.0, featuring a broad set of well-established and novel physical models and numerical methods, as well as the introduction of GPU and APU (or superchip) acceleration. Here, we exhibit state-of-the-art performance and ideal scaling on the first two exascale supercomputers, OLCF Frontier and LLNL El Capitan. Combined with MFC’s single-accelerator performance, MFC achieves exascale computation in practice, and achieved the largest-to-date public CFD simulation at 200 trillion grid points as a 2025 ACM Gordon Bell Prize finalist. New physical features include the immersed boundary method, N-fluid phase change, Euler–Euler and Euler–Lagrange sub-grid bubble models, fluid-structure interaction, hypo- and hyper-elastic materials, chemically reacting flow, two-material surface tension, magnetohydrodynamics (MHD), and more. Numerical techniques now represent the current state-of-the-art, including general relaxation characteristic boundary conditions, WENO variants, Strang splitting for stiff sub-grid flow features, and low Mach number treatments. Weak scaling to tens of thousands of GPUs on OLCF Summit and Frontier and LLNL El Capitan achieves efficiencies within 5% of ideal to over 90% of their respective system sizes. Strong scaling results for a 16-times increase in device count show parallel efficiencies over 90% on OLCF Frontier. MFC’s software stack has undergone further improvements, including continuous integration, which ensures code resilience and correctness through over 300 regression tests; metaprogramming, which reduces code length while maintaining performance portability; and code generation for computing chemical reactions

Computational fluid dynamics↗

DOE OSTI2021

Practical Effects of Integrating Temperature with Strang Split Reactions

For astrophysical reacting flows, operator splitting is commonly used to couple hydrodynamics and reactions. Each process operates independent of one another, but by staggering the updates in a symmetric fashion (via Strang splitting) second order accuracy in time can be achieved. However, approximations are often made to the reacting system, including the choice of whether or not to integrate temperature with the species. Here we demonstrate through a simple convergence test that integrating an energy equation together with reactions achieves the best convergence when modeling reactive flows with Strang splitting. Additionally, second order convergence cannot be achieved without integrating an energy or temperature equation.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Expansion dynamics and chemistry evolution in ultrafast laser filament produced plasmas

Laser ablation in conjunction with optical emission spectroscopy is a potential non-contact, standoff detection method for all elements in the periodic table and certain isotopes such as radionuclides. Currently, significant development efforts are on-going to use ultrafast laser filaments for remote sensing. The application of filaments is of particular interest in extending the range of stand-off capability associated with elemental and isotopic detection via laser-induced breakdown spectroscopy. In this study, we characterize the expansion dynamics and chemical evolution of filament-produced uranium (U) plasmas. Laser filaments are generated in the laboratory by loosely focusing 35 femtosecond (fs), 6 milli Joule (mJ) pulses in air. Two-dimensional spectrally-integrated and time-resolved imaging was performed to study hydrodynamics and evolution of U atomic and UO molecular emission in filament-produced U plasmas. Our results highlight that filament ablation of U plasmas gives a cylindrical plasma plume morphology with an appearance of plume splitting into slow and fast moving components at later times of its evolution. Emission from the slow-moving region shows no distinct spectral features (i.e. broadband-like) and is contributed in part by nanoparticles generated during ultrafast laser ablation. Additionally, we find U atoms and U oxide molecules (i.e. UO, UxOy) co-exist in the filament produced plasma, which can be attributed to the generation of low-temperature plasma conditions during filament ablation

(140.3440) Laser-induced breakdown, (280.5395) Pla↗

DOE OSTI2025

Material Fracturing and Failure Simulation Datasets

Fracturing is a fundamental physics phenomena with broad relevance across multiple domains, ranging from infrastructure integrity, aerospace durability, reservoir production, and seismic events. We present a diverse dataset of simulated fracture evolution and material failure generated from two numerical solvers: the phase-field method and the combined finite-discrete element method (FDEM). These solvers differ in formulation, physical fidelity, and computational efficiency. The dataset includes five materials: PBX, anisotropic shale, tungsten, aluminum, and steel. For each, phase-field simulations span 400,000 cases: 200,000 under uniaxial tension and 200,000 under biaxial tension. The computationally expensive FDEM simulations include 90,000 split evenly among PBX, shale, and tungsten under uniaxial loading. All simulations begin with randomized initial fracture patterns. Each entry includes temporal data capturing fracture propagation dynamics. This comprehensive dataset is designed to support the development of foundational or surrogate machine learning approaches for predicting material failure. While no such models are introduced here, the dataset lays a robust foundation for advancing future research and innovation in these areas.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Models of bars − II. Exponential profiles

ABSTRACT We present a new model for galactic bars with exponentially falling major axis luminosity profiles and Gaussian cross-sections. This is based on the linear superposition of Gaussian potential–density pairs with an exponential weight function, using an extension of the method originally introduced by Long & Murali. We compute the density, potential, and forces, using Gaussian quadrature. These quantities are given as explicit functions of position. There are three independent scaled bar parameters that can be varied continuously to produce bespoke bars of a given mass and shape. We categorize the effective potential by splitting a reduced parameter space into six regions. Unusually, we find bars with three stable Lagrange points on the major axis are possible. Our model reveals a variety of unexpected orbital structure, including a bifurcating x1 orbit coexisting with a stable x4 orbit. Propeller orbits are found to play a dominant role in the orbital structure, and we find striking similarities between our bar configuration and the model of Kaufmann & Contopoulos. We find a candidate orbital family, sired from the propeller orbits, that may be responsible for the observed high-velocity peaks in the Milky Way’s bar. As a cross-check, we inspect, for the first time, the proper motions of stars in the high-velocity peaks, which also match our suggested orbital family well. This work adds to the increasing body of evidence that real galactic bars may be supported at least partly by propeller orbits rather than solely by elliptical-like orbits of the x1 family.

McGough, D. P.↗

DOE OSTI2025

Vibrational Signatures of Electronic Properties in Renewable-Energy Catalysis

The objective of this research program is to discover and develop new approaches for ab initio computational simulations of molecular motion. Specifically, this program aims to decipher the connection between the underlying electronic structure and the accordant molecular vibrations in reactive ions and radicals for renewable-energy purposes. Recent experimental progress in ion sources and optical spectroscopies has unearthed considerable new inner-sphere detail for these complexes, but the connection between these spectral signatures and mechanistic information often remains elusive, to the continued frustration of experimentalists. For this purpose, new anharmonic vibrational frequency methods, along with a publicly deployed software package, will be developed. Working closely with committed experimental collaborators, this conceptual and computational framework will be used to explain the results of new spectroscopy experiments, focusing specifically on the inner-shell mechanisms of renewable-energy catalysis. The oxidation half of catalytic water-splitting chemistry will be a central focus, along with fundamental studies of the manner in which strong ions and radicals activate solvent as a chemical species. The resulting products of the research program will include openly available software and algorithms for the ab initio simulation of challenging vibrational spectra, as well as critical mechanistic insight into energy-focused catalytic processes that are opaque to other existing analytical techniques.

42 ENGINEERING↗

DOE OSTI2025

Toward Higher-order Accuracy in Self-gravitating Hydrodynamics

High-order algorithms have emerged in numerical astrophysics as a promising avenue to reduce truncation error (proportional to a power of the linear resolution Δ x ) with only a moderate increase to computational expense. Significant effort has been placed in the development of finite-volume algorithms for (magneto)hydrodynamics; however, state-of-the-art astrophysical simulations tightly couple a plenitude of physics, additionally including gravity, photon transport, cosmic-ray transport, chemistry, and/or diffusion, to name a few. Algorithms frequently operator-split this additional physics (often a first-order error in time) and/or adopt a model wherein their evaluation is limited to second-order accuracy in space. In this work, we present a fourth-order-accurate finite-volume scheme for self-gravitating hydrodynamics on a uniform Cartesian grid. The method supplies source terms for the gravitational acceleration ( ρ g ) and gravitational energy release ( ρ v · g ) associated with fourth-order-accurate solutions to the Poisson equation. Our scheme (1) guarantees the conservation of total linear momentum while (2) decreasing (in proportion to Δ x 4 ) the effects of spurious heating and/or cooling associated with truncation error in the gravity. We demonstrate expected convergence rates for the algorithm by measuring errors in test problems evolving self-gravity modified linear waves and 3D polytropic equilibria. We test robustness of the algorithm by integrating an induced “inside-out” adiabatic collapse. We also discuss a method to smoothly downgrade the solution to second-order spatial accuracy to avoid spurious overshoots near steep density and/or pressure gradients.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Quantum Simulation of the First-Quantized Pauli-Fierz Hamiltonian

We provide an explicit recursive divide-and-conquer approach for simulating quantum dynamics and derive a discrete first-quantized nonrelativistic QED Hamiltonian based on the many-particle Pauli-Fierz Hamiltonian. We apply this recursive divide-and-conquer algorithm to this Hamiltonian and compare it to a concrete simulation algorithm that uses qubitization. Our divide-and-conquer algorithm, using lowest-order Trotterization, scales for fixed grid spacing as O ~ ( Λ N 2 η 2 t 2 / ϵ ) for grid size N , η particles, simulation time t , field cutoff Λ , and error ϵ . Our qubitization algorithm scales as O ~ ( N ( η + N ) ( η + Λ 2 ) t log ( 1 / ϵ ) ) . This shows that even a naive partitioning and low-order splitting formula can yield, through our divide-and-conquer formalism, superior scaling to qubitization for large Λ . We compare the relative costs of these two algorithms on systems that are relevant for applications such as the spontaneous emission of photons and the photoionization of electrons. We observe that for different parameter regimes, one method can be favored over the other. Finally, we give new algorithmic and circuit-level techniques for gate optimization, including a new way of implementing a group of multicontrolled- X gates that can be used for better analysis of circuit cost. Published by the American Physical Society 2024

Mukhopadhyay, Priyanka (ORCID:0000000164639100)↗

DOE OSTI2021

Azimuthal Anchoring Strength in Photopatterned Alignment of a Nematic

Spatially-varying director fields have become an important part of research and development in liquid crystals. Characterization of the anchoring strength associated with a spatially-varying director is difficult, since the methods developed for a uniform alignment are seldom applicable. Here we characterize the strength of azimuthal surface anchoring produced by the photoalignment technique based on plasmonic metamsaks. The measurements used photopatterned arrays of topological point defects of strength +1 and −1 in thin layers of a nematic liquid crystal. The integer-strength defects split into pairs of half-integer defects with lower elastic energy. The separation distance between the split pair is limited by the azimuthal surface anchoring, which allows one to determine the strength of the latter. The strength of the azimuthal anchoring is proportional to the UV exposure time during the photoalignment of the azobenzene layer.

36 MATERIALS SCIENCE↗