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DOE OSTI2026

Towards determination of the strong coupling $α_s(m_Z)$ from four-flavor lattice QCD using the continuous $β$-function method

The precise value of the strong coupling $α_s(m_{Z})$ at the $Z$-boson mass $m_{Z}$ is essential for high-energy phenomenology and precision tests of quantum chromodynamics (QCD). We present the status of a program targeting a $\sim 0.3\%$ determination of $α_s(m_{Z})$ using the renormalization group $β$-function in the infinite volume gradient flow scheme based on lattice QCD simulations of degenerate four-flavor highly improved staggered quark (HISQ) ensembles. In particular, we analyze both tree-level cutoff effects and finite-mass effects. We also outline the next steps of the analysis, including the infinite-volume and continuum extrapolations required for a precise determination of $α_s(m_Z)$.

Mandlecha, Yash (ORCID:000000020587962X)↗

DOE OSTI2026

Towards determination of the strong coupling $α_s(m_Z)$ from four-flavor lattice QCD using the continuous $β$-function method

Mandlecha, Yash [Michigan State U.; Michigan State↗

DOE OSTI2022

Radiative properties of an artificial atom coupled to a Josephson-junction array

We study the radiative properties—the Lamb shift, Purcell decay rate, and spontaneous emission dynamics—of an artificial atom coupled to a long, multimode cavity formed by an array of Josephson junctions. Introducing a tunable coupling element between the atom and the array, we demonstrate that such a system can exhibit a crossover from a perturbative to a nonperturbative regime of light-matter interaction as one strengthens the coupling between the atom and the Josephson-junction array. As a consequence, the concept of spontaneous emission as the occupation of the local atomic site being governed by a single complex-valued exponent breaks down. This breakdown, we show, can be interpreted in terms of formation of hybrid atom-resonator modes with radiative losses that are nontrivially related to the effective coupling between individual modes. We develop a singular function expansion approach for the description of the open quantum system dynamics in such a multimode nonperturbative regime. This modal framework generalizes the normal-mode description of quantum fields in a finite volume, incorporating exact radiative losses and incident quantum noise at the delimiting surface. Our results are pertinent to recent experiments with Josephson atoms coupled to high-impedance Josephson-junction arrays.

42 ENGINEERING↗

DOE OSTI2023

An Extension of the Athena++ Code Framework for Radiation-magnetohydrodynamics in General Relativity Using a Finite-solid-angle Discretization

We extend the general-relativistic magnetohydrodynamics (GRMHD) capabilities of Athena++ to incorporate radiation. The intensity field in each finite-volume cell is discretized in angle, with explicit transport in both space and angle properly accounting for the effects of gravity on null geodesics, and with matter and radiation coupled in a locally implicit fashion. Here we describe the numerical procedure in detail, verifying its correctness with a suite of tests. Motivated in particular by black hole accretion in the high-accretion-rate, thin-disk regime, we demonstrate the application of the method to this problem. With excellent scaling on flagship computing clusters, the port of the algorithm to the GPU-enabled AthenaK code now allows the simulation of many previously intractable radiation-GRMHD systems.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Reexamining the relation between the binding energy of finite nuclei and the equation of state of infinite nuclear matter

The energy density is calculated in coordinate space for 12 C, 40 Ca, 48 Ca, and 208 Pb using a dispersive optical model constrained by all relevant data including the corresponding energy of the ground state. The energy density of 8 Be is also calculated using the Green’s function Monte-Carlo method employing the Argonne/Urbana two and three-body interactions. The nuclear interior minimally contributes to the total binding energy due to the 4πr 2 phase space factor. Thus, the volume contribution to the energy in the interior is not well constrained. The dispersive-optical-model energy densities are in good agreement with ab initio self-consistent Green’s function calculations of infinite nuclear matter restricted to treat only short-range and tensor correlations. These results call into question the degree to which the equation of state for nuclear matter is constrained by the empirical mass formula. In particular, the results in this work indicate that saturated nuclear matter does not require the canonical value of 16 MeV binding per particle but only about 13-14 MeV when the interior of 208 Pb is considered.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Localized Exponential Time Differencing Method for Shallow Water Equations: Algorithms and Numerical Study

Here, we explore the performance of the exponential time differencing (ETD) method applied to the rotating shallow water equations. Comparing with explicit time stepping of the same order accuracy in time, the ETD algorithms could reduce the computational time in many cases by allowing the use of large time step sizes while still maintaining numerical stability. To accelerate the ETD simulations, we propose a localized approach that synthesizes the ETD method and overlapping domain decomposition. By dividing the original problem into many subdomain problems of smaller sizes and solving them locally, the proposed approach could speed up the calculation of matrix exponential vector products. Several standard test cases for shallow water equations of one or multiple layers are considered. The results show great potential of the localized ETD method for high-performance computing because each subdomain problem can be naturally solved in parallel at every time step.

58 GEOSCIENCES↗

DOE OSTI2025

Physical-mass calculation of ρ ( 770 ) and K * ( 892 ) resonance parameters via π π and K π scattering amplitudes from lattice QCD

We present our study of the ρ ( 770 ) and K * ( 892 ) resonances from lattice quantum chromodynamics (QCD) employing domain-wall fermions at physical quark masses. We determine the finite-volume energy spectrum in various momentum frames and obtain phase-shift parametrizations via the Lüscher formalism and as a final step the complex resonance poles of the π π and K π elastic scattering amplitudes via an analytical continuation of the models. By sampling a large number of representative sets of underlying energy-level fits, we also assign a systematic uncertainty to our final results. This is a significant extension to data-driven analysis methods that have been used in lattice QCD to date, due to the two-step nature of the formalism. Our final pole positions, M + i Γ / 2 , with all statistical and systematic errors exposed, are M K * = 893 ( 2 ) ( 8 ) ( 54 ) ( 2 ) MeV and Γ K * = 51 ( 2 ) ( 11 ) ( 3 ) ( 0 ) MeV for the K * ( 892 ) resonance and M ρ = 796 ( 5 ) ( 15 ) ( 48 ) ( 2 ) MeV and Γ ρ = 192 ( 10 ) ( 28 ) ( 12 ) ( 0 ) MeV for the ρ ( 770 ) resonance. The four differently grouped sources of uncertainties are, in the order of occurrence: statistical, data-driven systematic, an estimation of systematic effects beyond our computation (dominated by the fact that we employ a single lattice spacing), and the error from the scale-setting uncertainty on our ensemble. Published by the American Physical Society 2025

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

A 6th Order Mehrstellen Finite Volume Discretization of Poisson's Equation in Three Dimensions

We discuss the derivation of a new, sixth-order finite volume scheme for Poisson’s equation on 3D Cartesian equispaced grids. The scheme is based on a discretization of the Laplace operator with a compact (Mehrstellen) 27-point stencil. To achieve sixth order convergence the right hand side of the equation is replaced with a discrete operator that involves the discrete Laplace and Biharmonic operators and the sum of discrete fourth-order cross derivatives applied to the charge function. Numerical tests demonstrate the superiority of the proposed method compared to the well known schemes associated with the 7-point and 19-point discretizations of the Laplacian.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Numerical Study on the Effect of Methane Doping in Hydrogen-Air Rotating Detonation Engines for Various Temperatures and Pressures

Rotating detonation engines (RDEs) have gained attention as a promising technology for future aviation engines. However, the numerical studies of these systems pose severe challenges due to the broad range of spatial and temporal scales. In this study, we use an adaptive mesh refinement based compressible, reactive solver PeleC to resolve the broad range of scales and accurately capture shock and detonation waves using high-resolution numerical schemes. Multi- species transport along with compressible Navier-Stokes equations are solved in the model along with a finite-rate based chemistry model. Embedded boundary method is used to model the complex geometry consisting of discrete fuel nozzles and the combustion chamber. The fuel consisting predominantly of hydrogen is doped with varying levels of methane while air is used as the oxidizer. For a specified total pressure and temperature, the number of stable detonation waves is found to decrease with increasing methane concentration in the fuel mixture. Additionally, no stable detonation solutions are observed for methane composition higher than 20% by volume for the range of operating conditions studied (300-900K, 10 Atm). The increased presence of high temperature zones is also indicative of higher thermal NOx emissions at low methane concentrations. The effect of fuel-air mixture composition and temperature on the detonability, detonation wave structure, mode transitions and their stability are analyzed in this study in addition to their implication on NOx emission.

automatic mesh refinement↗

DOE OSTI2020

3D Cell-centered hydrodynamics with subscale closure model and multi-material remap

We extend a higher-order finite volume cell-centered hydrodynamic (CCH) formulation to include an interface-aware subscale closure model and a multi-material remap for simulating 3D compressible hydrodynamic problems within an arbitrary Lagrangian-Eulerian (ALE) framework. This CCH formulation involves a multidirectional approximate Riemann solution using quadratic polynomial reconstructions of the stress tensor and the velocity. At the subscale level, we determine pair-wise material interactions by solving a distinct approximate Riemann problem at the common interface, using the volume of fluids (VOF) method to find the interface. Material interactions are constrained to ensure smooth pressure equilibration among materials. The accuracy and robustness of the ALE method is demonstrated by simulating a suite of 3D Cartesian multi-material problems covering both gas and solid dynamics, where each test case has two or more materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

Hoop Tensile Failure Stress of 500 µm-Diameter Ceramic Spheres

The tensile failure stress of a brittle-material sphere is important to the survival of the sphere itself but is particularly relevant to systems that employ such spheres for applications in which the sphere exterior is subjected to tension during system fabrication or operation. That maximum hoop or tangential stress can be measured by diametrally compressing a C-sphere specimen directly machined from such spheres. This combination of specimen geometry and test method was conceived at Oak Ridge National Laboratory around 20 years ago. Although the C-sphere geometry has been tested with larger spheres, the ease and efficacy of its testing are unknown for submillimeter sphere diameters. To consider this, C-sphere specimens were machined from yttria-stabilized zirconia (YSZ) spheres of ∼500 µm diameter. The maximum (hoop or tangential) tensile stress was determined as a function of compressive failure force and specimen dimensions using finite element analysis. Companion effective area and volume as a function of Weibull modulus were computed. Hoop tensile failure stresses were then measured and fractography conducted to examine flaw type and location and to estimate the mirror constant of this YSZ grade. This novel study demonstrates that hoop tensile failure stress can be determined with sub-millimeter brittle-material spheres.

Delia, Daniel [ORNL] (ORCID:0000000209023239)↗

DOE OSTI2022

Snowmass2021 Computational Frontier White Paper: Cosmological Simulations and Modeling

Powerful new observational facilities will come online over the next decade, enabling a number of discovery opportunities in the "Cosmic Frontier", which targets understanding of the physics of the early universe, dark matter and dark energy, and cosmological probes of fundamental physics, such as neutrino masses and modifications of Einstein gravity. Synergies between different experiments will be leveraged to present new classes of cosmic probes as well as to minimize systematic biases present in individual surveys. Success of this observational program requires actively pairing it with a well-matched state-of-the-art simulation and modeling effort. Next-generation cosmological modeling will increasingly focus on physically rich simulations able to model outputs of sky surveys spanning multiple wavebands. These simulations will have unprecedented resolution, volume coverage, and must deliver guaranteed high-fidelity results for individual surveys as well as for the cross-correlations across different surveys. The needed advances are as follows: (1) Development of scientifically rich and broadly-scoped simulations, which capture the relevant physics and correlations between probes (2) Accurate translation of simulation results into realistic image or spectral data to be directly compared with observations (3) Improved emulators and/or data-driven methods serving as surrogates for expensive simulations, constructed from a finite set of full-physics simulations (4) Detailed and transparent verification and validation programs for both simulations and analysis tools. (Abridged)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

Three-particle formalism for multiple channels: the ηππ + $ K\overline{K}\pi $ system in isosymmetric QCD

We generalize previous three-particle finite-volume formalisms to allow for multiple three-particle channels. For definiteness, we focus on the two-channel ηππ and $ K\overline{K}\pi $ system in isosymmetric QCD, considering the positive G parity sector of the latter channel, and neglecting the coupling to modes with four or more particles. The formalism we obtain is thus appropriate to study the b 1 (1235) and η(1295) resonances. The derivation is made in the generic relativistic field theory approach using the time-ordered perturbation theory method. We study how the resulting quantization condition reduces to that for a single three-particle channel when one drops below the upper ($ K\overline{K}\pi $) threshold. We also present parametrizations of the three-particle K matrices that enter into the formalism.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Reconstruction of concrete microstructure using complementarity of X-ray and neutron tomography

The concrete microstructure was successfully reconstructed using the complementarity of X-ray and neutron computed tomography (CT). Neither tomogram alone was found to be suitable to properly describe the microstructure of concrete under this study. However, by merging the information revealed by the two modalities, and using image segmentation, noise reduction, and image registration techniques we reconstruct the concrete microstructure. Void, aggregate, and cement paste phases are successfully captured down to the images' spatial resolution, even though the aggregate consists of multiple minerals. The coarse-aggregate volume fraction of the reconstructed microstructure was similar to that of the mixing proportions. Furthermore, image-based finite element analysis is performed to demonstrate the effects of microstructure on stress concentration and strain localization.

36 MATERIALS SCIENCE↗

DOE OSTI2020

High precision magnetic field measurement and mapping of the LEReC 180 degree bending magnet using very low field NMR with hall combined probe (140 - 350 gauss)

The Relativistic Heavy Ion Collider (RHIC) at BNL are using the Low Energy RHIC Electron Cooling (LEReC) to conduct experiments that search for the quantum chromodynamic (QCD) critical point. The first ever electron cooling based on the RF acceleration of electron beams was experimentally demonstrated on April 5, 2019 at LEReC at BNL. The first critical step in obtaining successful 3D non-magnetized cooling of the Au ion bunches in the RHIC cooling section was matching the electron beam energy with a relative error less than 5*10 -4 to the ion beam energy. Part of the LEReC beamline is a dipole magnet that bends the electron beam 180 degree. One of the most outstanding measurement challenges is that the dipole field is so low (≈200 G). Most of the existing NMR probes can only measure fields >400 G. Lower signal-to-noise ratio at low fields is requires the use of larger sample volumes. Working with CAYLAR, a NMR probe has been redesigned and optimized for these low field measurements with high resolution. We report the methods, challenges, and results for extensive magnetic field mappings of the 180 dipole magnet. A combination of NMR and Hall sensors has been successfully implemented to measure uniform field regimes inside the magnet center area and non-uniform field regimes at the magnet ends. Detailed measurement and mapping have been performed at five radii and five heights along the beam trajectory. Meanwhile a finite element magnetic modeling simulation of the magnet using Opera software has been performed. The calculated and measured data are compared, and the calculated data is good reference for measured data over long length mapping from magnet edge to center. The measured magnetic measurement data is directly useful for beam instrumentation, diagnostics and operation.

Magnetic Field Measurement↗

DOE OSTI2023

Finite temperature properties of uranium mononitride

Uranium mononitride (UN) is a promising nuclear fuel that combines the advantageous properties of readily used UO 2 and uranium alloys, such as high melting temperature and high uranium density, and thermal conductivity, respectively. A better understanding of UN behavior at operating temperatures can be obtained from finite temperature data, such as elastic properties. To get this information, ab initio molecular dynamics (AIMD) simulations were performed at five different temperatures using constant volume (NVT) and constant pressure (NPT) ensembles. Initially, the performance of PBE functional in reproducing experimental crystallographic properties and magnetic ordering is assessed. The finite temperature phonon dispersions are calculated using NVT simulation results, which show a softening of the phonon modes with increasing temperature. The NPT results are used to obtain the thermal expansion of UN and finite temperature electronic properties. The calculated thermal expansion is compared with our measurements using neutron diffraction. Additionally, the temperature dependent elastic properties of UN are evaluated using the strain-stress method in AIMD simulations, indicating that UN becomes softer and more compressible with increasing temperature. Also, the calculated Young’s modulus slope is in very good agreement with the experiment. The finite temperature heat capacity and electronic thermal conductivity are calculated from AIMD simulations, which are in better agreement with the experiment than the heat capacity and thermal conductivity calculated using the structures relaxed at 0K. Finally, the thermal diffusivity from AIMD has opposite temperature dependence compared to experimental results, which we argued comes from the underestimated electronic thermal conductivity.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Scalable and compact magnetocaloric heat pump technology

Magnetocaloric heat pumping (MCHP) promises to be more efficient than traditional vapor compression while also eliminating the deleterious effects of gaseous refrigerants. While MCHP devices have shown the temperature spans and efficiencies needed for different heating and cooling applications, they struggle to become commercially viable due to their large size and mass, and resultant high cost. This paper evaluates a baseline MCHP device and explores methods to boost its system power density (SPD). The key components of the baseline system are the gadolinium packed-particle bed active magnetic regenerator (AMR) and a magnetic source composed of permanent magnets and high permeability magnetic steel. To enhance the SPD, the paper evaluates maximizing the AMR volume, opting for first-order magnetocaloric materials, optimizing the magnet and AMR geometry, and reducing the size of magnets and magnetic steel parts. At larger thermal powers, increasing the AMR diameter and the number of magnetic poles were evaluated. Using finite element models, solid models, and estimates of magnetocaloric material performance, thermal powers ranging from 37 W to 44 kW at a nominal 10 K temperature span were projected, and SPD was estimated to improve from 6 W/kg to 81 W/kg. Neglecting end effects, an upper limit of 114 W/g is estimated. Compared to SPD of off-the-shelf compressors with similar environment temperatures, MCHP power density using gadolinium is competitive up to roughly 200 W of cooling power. This is extended to 1 kW when using LaFeSi alloys and up to 3 kW in the limiting case. In conclusion, these results indicate that the performance and mass of MCHP can match that of compressors, which is a critical step toward cost-competitive magnetocaloric technology.

42 ENGINEERING↗

DOE OSTI2025

Lieb-Robinson Bounds with Exponential-in-Volume Tails

Lieb-Robinson bounds demonstrate the emergence of locality in many-body quantum systems. Intuitively, Lieb-Robinson bounds state that, with local or exponentially decaying interactions, the correlation that can be built up between two sites separated by distance 𝑟 after a time 𝑡 decays as exp (𝑣⁢𝑡 −𝑟), where 𝑣 is the emergent Lieb-Robinson velocity. In many problems, it is important to also capture how much of an operator grows to act on 𝑟 𝑑 sites in 𝑑 spatial dimensions. Perturbation theory and cluster expansion methods suggest that, at short times, these volume-filling operators are suppressed as exp (−𝑟 𝑑 ). We confirm this intuition, showing that, for 𝑟 >𝑣⁢𝑡, the volume-filling operator is suppressed by exp (−(𝑟−𝑣⁢𝑡) 𝑑 /(𝑣⁢𝑡) 𝑑−1 ). This closes a conceptual and practical gap between the cluster expansion and the Lieb-Robinson bound. We then present two very different applications of this new bound. Firstly, we obtain improved bounds on the classical computational resources necessary to simulate many-body dynamics with error tolerance 𝜀 for any finite time 𝑡: as 𝜀 becomes sufficiently small, only 𝜀 −O⁡(𝑡 𝑑−1 ) resources are needed. A protocol that likely saturates this bound is given. Secondly, we prove that disorder operators have volume-law suppression near the “solvable (Ising) point” in quantum phases with spontaneous symmetry breaking, which implies a new diagnostic for distinguishing many-body phases of quantum matter.

computational complexity↗