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DOE OSTI2025

SIERRA Low Mach Module: Fuego Verification Manual (V.5.26)

The SIERRA Low Mach Module: Fuego, henceforth referred to as Fuego, is the key element of the ASC fire environment simulation project. The fire environment simulation project is directed at characterizing both open large-scale pool fires and building enclosure fires. Fuego represents the turbulent, buoyantly-driven incompressible flow, heat transfer, mass transfer, combustion, soot, and absorption coefficient model portion of the simulation software. Sierra/PMR handles the participating-media thermal radiation mechanics. This project is an integral part of the SIERRA multi-mechanics software development project. Fuego depends heavily upon the core architecture developments provided by SIERRA for massively parallel computing, solution adaptivity, and mechanics coupling on unstructured grids.

42 ENGINEERING↗

DOE OSTI2026

SIERRA Low Mach Module: Fuego Verification Manual - Version 5.28

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2026

SIERRA Low Mach Module: Fuego Verification Manual - Version 5.30

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Comparison of Zirconium Redistribution in BISON EBR-II Models Using FIPD and IMIS Databases with Experimental Post Irradiation Examination

Metallic fuels have seen increased interest for future sodium fast reactors due to their material properties: high thermal conductivities and advantageous neutronic properties allow for greater fission densities. One drawback to typical metallic fuels is zirconium redistribution, which impacts this advantageous material and its neutronic properties. Unfortunately, the processes behind zirconium migration behavior are understood using first principles, so before these fuels are implemented in future fast reactors, characterization and fuel qualification regimes must be completed. These activities can be supported through the use of robust modeling using the most accurate empirical models currently available to fuel researchers around the world. The tool that allows researchers to model this complex coupled thermo-mechanical behavior and nuclear properties is BISON. Additionally, BISON model parameters need to be compared against PIE measurements. The current work utilizes two fuel pins from EBR-II experiment X441 to optimize various model parameters, including porosity correction factor, thermal conductivity, phase transition temperature, and diffusion coefficient multipliers, before implementing the final model for seven fuel pins with differing characteristics. To properly evaluate the BISON simulations, the results are compared to PIE metallography data for each fuel pin, to ensure the zirconium redistribution is properly reflected in the simulation results. Six out of seven analyzed fuel pins demonstrate good agreement between the metallography images and BISON results, showing alignment of the Zr-rich, Zr-depleted, and moderately Zr-enriched zones at various axial heights along the fuel pins. Further work is needed to refine the model parameters for general pin use.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

Updates and Validation for the n+ 63,65 Cu Cross Sections [Abstract]

The neutron induced total, elastic, and capture cross sections of 63,65 Cu isotopes were selected for evaluation in the resolved and unresolved resonance energy ranges by the National Criticality Safety Program to resolve discrepancies related to benchmark performance. This is especially evident for the series of ZEUS benchmarks in which copper is used as a reflector. Because copper is also used as structural material in both fission and fusion reactors, the need to address benchmark discrepancies linked to nuclear data deficiencies is a task of primary importance. The aim of this work is to describe the steps of evaluation work towards a consistent improvement of the benchmark performance. The R-matrix analysis with the SAMMY code focused on the 63 Cu(n,γ) reaction channel between 100-300 keV coupled to unresolved resonance region parameters up to 650 keV to fit average cross section data from a recent experiment. Due to the high sensitivity of many benchmarks to elastic scattering angular distribution data, especially for the 65 Cu isotope, the impact of these data was tested by generating Legendre coefficients from both resonance parameters and the Hauser-Feshbach model. Guided by the findings of Shaw et al., the performance of the current evaluation for 65 Cu was compared to that of ENDF/B-VII.1 and ENDF/B-VIII.0 by testing the reactivity coefficients corresponding to the validation suite of experimental criticality benchmarks for thermal, intermediate, and fast systems taken from the International Criticality Safety Benchmark Experiments Project Handbook. The benchmark performance is especially sensitive to 63 Cu(n,γ) and 65 Cu elastic scattering for neutron energies in the 100–500 keV region, whereas 100 keV is the upper limit of the resolved resonance region in the ENDF/B-VIII.0 evaluations for 63,65 Cu. The results highlight the need to handle the transition from the resolved resonance region to the high energy region carefully.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2014

TH-C-17A-04: Shining Light On the Implementation of Cherenkov Emission in Radiation Therapy

Purpose: We hypothesize that Cherenkov emission (CE) by radiotherapy beams is correlated with radiation dose, CE detection can be maximized by a spectral shift towards the near-infrared (NIR) window of biological tissue, and in certain tissue types (ex. breast/oropharynx), it could prove superior to mega-voltage (MV) imaging. Therefore, we compare CE imaging to onboard MV imaging. Methods: Dose-CE correlation was investigated via simulation and experiment. A Monte Carlo (MC) CE simulator was designed using Geant4. Experimental phantoms include: water; tissuesimulating phantom composed of water, fat emulsion, and beef blood; plastic phantom with solid water insert. The optical spectrometry system consisted of a multi-mode optical fiber and diffraction-grating spectrometer incorporating a front/back-illuminated charge-coupled device (CCD). CdSe/ZnS quantum dots (QDs), emitting at (650±10) nm, were used to achieve NIR shift of the CE signal. CE and MV images were acquired with a complementary metal-oxide-semiconductor (CMOS) camera and an electronic portal imaging device (EPID), respectively. Results: MC and experimental studies indicate a strong linear correlation between radiation dose and CE (Pearson coefficient > 0.99). CE by an 18 MeV beam was effectively shifted towards the NIR in water and in a tissue-simulating phantom, exhibiting a 50% increase at 650 nm for QD depths of ∼3 mm. CE images exhibited relative contrast superior to EPID images by a factor of 30. Conclusion: Our work supports the potential for application of CE in radiotherapy online imaging for patient setup and treatment verification, since CE is intrinsic to the beam and non-ionizing, and QDs can be used to improve CE detectability, yielding image quality superior to MV imaging for the case of low density variability, low optical attenuation materials, such as breast or oropharyngeal cavities. Ongoing work involves microenvironment functionalization of QDs and application of multichannel spectrometry for simultaneous acquisition of dosimetric and tumor oxygenation signals. Funding received from the following organizations: Natural Sciences and Engineering Research Council of Canada, McGill University. YZ acknowledges partial support by the CREATE Medical Physics Research Training Network grant of the Natural Sciences and Engineering Research Council (Grant number: 432290)

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2016

TH-CD-201-04: A Study of Cherenkov Light Generated and Collected in Plastic Scintillation Detector

Purpose: To study Cherenkov light emission in plastic scintillation detectors (PSDs) from a theoretical point of view to identify situations that may arise where the calibration coefficient obtained in one condition is not applicable to another condition. By identifying problematic situations, we hope to provide guidance on how to confidently use PSDs. Methods: Cherenkov light emission in PSD was modelled using basic physical principles. In particular, changes in refractive index as a function of wavelength were accounted for using the Sellmeier empirical equation. Both electron and photon beams were considered. For photons, realistic distributions of secondary charged particles were calculated using Klein-Nishina’s formula. Cherenkov production and collection in PSDs were studied for a range of parameters including beam energy, charged particle momentum distribution, detector orientation and material composition. Finally, experimental validation was made using a commercial plastic scintillation detector. Results: In specific situations, results show that the Cherenkov spectrum coupled in the PSD can deviate from its expected behaviour (i.e. one over the square of the wavelength). In these cases were the model is realistic it is possible to see a peak wavelength instead of a monotonically decreasing function. Consequences of this phenomenon are negligible when the momentum of charged particle is distributed randomly, but in some clinically relevant cases, such as an electron beam at depth close to R50 or for photon beams with minimal scatter component, the value of the calibration coefficient can be altered. Experimental tests with electron beams showed changes in the Cherenkov light ratio, the parameter used in the calibration of PSDs, up to 2–3% depending on the PSD orientation. Conclusion: This work is the first providing a physical explanation for apparent change in PSD calibration coefficient. With this new information at hand, it will be possible to better guide the clinical use of PSDs.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2022

The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations

elphbolt is a modern Fortran (2018 standard) code for efficiently solving the coupled electron–phonon Boltzmann transport equations from first principles. Using results from density functional and density functional perturbation theory as inputs, it can calculate the effect of the non-equilibrium phonons on the electronic transport (phonon drag) and non-equilibrium electrons on the phononic transport (electron drag) in a fully self-consistent manner and obeying the constraints mandated by thermodynamics. It can calculate the lattice, charge, and thermoelectric transport coefficients for the temperature gradient and electric fields, and the effect of the mutual electron–phonon drag on these transport properties. The code fully exploits the symmetries of the crystal and the transport-active window to allow the sampling of extremely fine electron and phonon wave vector meshes required for accurately capturing the drag phenomena. The corray feature of modern Fortran, which offers native and convenient support for parallelization, is utilized. The code is compact, readable, well-documented, and extensible by design.

electron drag↗

DOE OSTI2017

Multiple-Satellite Observation of Magnetic Dip Event During the Substorm on 10 October 2013

Here, we present a multiple-satellite observation of the magnetic dip event during the substorm on 10 October 2013. The observation illustrates the temporal and spatial evolution of the magnetic dip and gives a compelling evidence that ring current ions induce the magnetic dip by enhanced plasma beta. The dip moves with the energetic ions in a comparable drift velocity and affects the dynamics of relativistic electrons in the radiation belt. In addition, the magnetic dip provides a favorable condition for the electromagnetic ion cyclotron (EMIC) wave generation based on the linear theory analysis. The calculated proton diffusion coefficients show that the observed EMIC wave can lead to the pitch angle scattering losses of the ring current ions, which in turn partially relax the magnetic dip in the observations. This study enriches our understanding of magnetic dip evolution and demonstrates the important role of the magnetic dip for the coupling of radiation belt and ring current.

58 GEOSCIENCES↗

DOE OSTI2017

Model Implementation of Boron Removal Using CaCl{sub 2}-CaO-SiO{sub 2} Slag System for Solar-Grade Silicon

A new CaCl{sub 2}-CaO-SiO{sub 2} slag system was recently proposed to remove boron from metallurgy-grade silicon by oxidized chlorination and evaporation. To further investigate the boron transformation process at a high temperature, a model implementation to present the transfer of boron from molten silicon to the gas phase via slag is introduced. Heat transfer, fluid flow, the chemical reactions at the interface and surface, the mass transfer and diffusion of boron in the molten silicon and slag, and the evaporation of BOCl and CaCl{sub 2} were coupled in this model. After the confirmation of the thermal field, other critical parameters, including the boron partition ratios (L{sub B}) for this slag from 1723 K to 1823 K (1450 °C to 1550 °C), the thicknesses of the velocity boundary layer at the surface and interface, the mass transfer coefficients of the boundary layer at the surface and interface, and partial pressure of BOCl in the gas phase were analyzed to determine the rate-limiting step. To verify this model implementation, boron removal experiments were carried out at various temperatures and with various initial mass ratios of slag to silicon (μ). The evaporation rate of CaCl{sub 2} was also measured by thermogravimetry analysis (TGA).

36 MATERIALS SCIENCE↗

DOE OSTI2021

$\mathrm{Perturbo}$: A software package for ab initio electron–phonon interactions, charge transport and ultrafast dynamics

We report Perturbo is a software package for first-principles calculations of charge transport and ultrafast carrier dynamics in materials. The current version focuses on electron–phonon interactions and can compute phonon-limited transport properties such as the conductivity, carrier mobility and Seebeck coefficient. It can also simulate the ultrafast nonequilibrium electron dynamics in the presence of electron–phonon scattering. Perturbo uses results from density functional theory and density functional perturbation theory calculations as input, and employs Wannier interpolation to reduce the computational cost. It supports norm-conserving and ultrasoft pseudopotentials, spin–orbit coupling, and polar electron–phonon interactions for bulk and 2D materials. Hybrid MPI plus OpenMP parallelization is implemented to enable efficient calculations on large systems (up to at least 50 atoms) using high-performance computing. Taken together, Perturbo provides efficient and broadly applicable ab initio tools to investigate electron–phonon interactions and carrier dynamics quantitatively in metals, semiconductors, insulators, and 2D materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Enhanced Diffusive Transport in Fluctuating Porous Media

Mass transport within porous structures is a ubiquitous process in biological, geological, and technological systems. Despite the importance of these phenomena, there is no comprehensive theory that describes the complex and diverse transport behavior within porous environments. While the porous matrix itself is generally considered a static and passive participant, many porous environments are in fact dynamic, with fluctuating walls, pores that open and close, and dynamically changing cross-links. While diffusion has been measured in fluctuating structures, notably in model biological systems, it is rarely possible to isolate the effect of fluctuations because of the absence of control experiments involving an identical static counterpart, and it is generally impossible to observe the dynamics of the structure. In this paper, we present a direct comparison of the diffusion of nanoparticles of various sizes within a trackable, fluctuating porous matrix and a geometrically equivalent static matrix, in conditions spanning a range of regimes from obstructed to highly confined. The experimental system comprised a close-packed layer of colloidal spheres that were either immobilized to a planar surface or allowed to fluctuate locally, within the space defined by their nearest neighbors. Interestingly, the effective long-time diffusion coefficient was approximately 35–65% greater in the fluctuating porous matrix than in the static one (depending on the size of the nanoparticle probes), regardless of the geometric regime. This was explained by considering the enhancing effects of matrix fluctuations on the short-time diffusion coefficient and cooperative “gate-opening” motions of matrix particles and nanoparticle probes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Topological ultranodal pair states in iron-based superconductors

Abstract Bogoliubov Fermi surfaces are contours of zero-energy excitations that are protected in the superconducting state. Here we show that multiband superconductors with dominant spin singlet, intraband pairing of spin-1/2 electrons can undergo a transition to a state with Bogoliubov Fermi surfaces if spin-orbit coupling, interband pairing and time reversal symmetry breaking are also present. These latter effects may be small, but drive the transition to the topological state for appropriate nodal structure of the intra-band pair. Such a state should display nonzero zero-bias density of states and corresponding residual Sommerfeld coefficient as for a disordered nodal superconductor, but occurring even in the pure case. We present a model appropriate for iron-based superconductors where the topological transition associated with creation of a Bogoliubov Fermi surface can be studied. The model gives results that strongly resemble experiments on FeSe 1− x S x across the nematic transition, where this ultranodal behavior may already have been observed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Computational modeling and analysis of thermoelectric properties of nanoporous silicon

In this paper, thermoelectric properties of nanoporous silicon are modeled and studied by using a computational approach. The computational approach combines a quantum non-equilibrium Green's function (NEGF) coupled with the Poisson equation for electrical transport analysis, a phonon Boltzmann transport equation (BTE) for phonon thermal transport analysis and the Wiedemann-Franz law for calculating the electronic thermal conductivity. By solving the NEGF/Poisson equations self-consistently using a finite difference method, the electrical conductivity σ and Seebeck coefficient S of the material are numerically computed. The BTE is solved by using a finite volume method to obtain the phonon thermal conductivity k{sub p} and the Wiedemann-Franz law is used to obtain the electronic thermal conductivity k{sub e}. The figure of merit of nanoporous silicon is calculated by ZT=S{sup 2}σT/(k{sub p}+k{sub e}). The effects of doping density, porosity, temperature, and nanopore size on thermoelectric properties of nanoporous silicon are investigated. It is confirmed that nanoporous silicon has significantly higher thermoelectric energy conversion efficiency than its nonporous counterpart. Specifically, this study shows that, with a n-type doping density of 10{sup 20} cm{sup –3}, a porosity of 36% and nanopore size of 3 nm × 3 nm, the figure of merit ZT can reach 0.32 at 600 K. The results also show that the degradation of electrical conductivity of nanoporous Si due to the inclusion of nanopores is compensated by the large reduction in the phonon thermal conductivity and increase of absolute value of the Seebeck coefficient, resulting in a significantly improved ZT.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Full-Dimensional Quantum Dynamics of SiO in Collision with H 2

Here, we report the first full-dimensional potential energy surface (PES) and quantum mechanical close-coupling calculations for scattering of SiO due to H 2 . The full-dimensional interaction potential surface was computed using the explicitly correlated coupled-cluster (CCSD(T)-F12b) approach and fitted using an invariant polynomial approach. Pure rotational quenching cross sections from initial states v 1 = 0, j 1 = 1–5 of SiO in collision with H 2 are calculated for collision energies between 1.0 and 5000 cm –1 . State-to-state rotational rate coefficients are calculated at temperatures between 5 and 1000 K. The rotational rate coefficients of SiO with para-H 2 (p-H 2 ) are compared with previous approximate findings which were obtained using SiO-He PESs or scaled from SiO-He rate coefficients. Rovibrational state-to-state and total quenching cross sections and rate coefficients for initially excited SiO (v 1 = 1, j 1 = 0 and 1) in collisions with p-H 2 (v 2 = 0, j 2 = 0) and ortho-H 2 (o-H 2 ) (v 2 = 0, j 2 = 1) are also obtained. The application of the current collisional rate coefficients to astrophysics is briefly discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Evidence against naive truncations of the OPE from e + e − → hadrons below charm

The operator product expansion (OPE), truncated in dimension, is employed in many contexts. An example is the extraction of the strong coupling, $\alpha_s$, from hadronic $\tau$-decay data, using a variety of analysis methods based on finite-energy sum rules. Here, we reconsider a long-used method, which parametrizes non-perturbative contributions to the $I=1$ vector and axial vacuum polarizations with the OPE, setting several higher-dimension coefficients to zero in order to implement the method in practice. The assumption that doing this has a negligible effect on the value of $\alpha_s$ is tantamount to the assumption that the low-dimension part of the OPE converges rapidly with increasing dimension near the $\tau$ mass. Were this assumption valid, it would certainly have to be valid at energies above the $\tau$ mass as well. It follows that the method can be tested using data obtained from $e^+e^-\to\mbox{hadrons}$, as they are not limited by the kinematic constraints of $\tau$ decays. We carry out such an investigation using a recent high-precision compilation for the $R$ ratio, arguing that it provides insights into the validity of the strategy, even if it probes a different, though related channel. We find that $e^+e^-$-based tests call into question the implied assumption of rapid convergence of the low-dimension part of the OPE around the $\tau$ mass, and thus underscore the need to restrict finite-energy sum-rule analyses to observables which receive only contributions from lower-order terms in the OPE.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

kynema-fmb [SWR-23-07]

Kynema-FMB (FKA: Kynema) is an open-source performance portable flexible multibody (FMB) dynamics solver designed for time-domain simulations. While originally tailored for wind turbine structural dynamics, the formulation and implementation are those of a general flexible-multidbody dynamics solver that can readily be applied to a wide range of systems. Kynema was designed with a narrow focus, namely to provide a lightweight, fast, accurate FMD solver for coupling to computational-fluid-dynamics (CFD) codes, especially the CFD codes in the Kynema suite, for fluid-structure-interaction (FSI) simulations. Kynema-FMB is equipped to model systems that can be represented as a collection of beams and rigid bodies that are connected through constraints. Degrees of freedom are defined in the inertial/global frame of reference and include displacements and rotations (formally as rotation matrices, but stored as quaternions). The underlying formulation is built on a Lie-group time integrator designed for index-3 differential-algebraic equations, which is second-order accurate in time (Bruls et al., 2012). Beam models are based on geometrically exact beam theory and are discretized as high-order spectral finite elements similar to those in BeamDyn (Wang et al., 2017). The governing equations for a FMD system like a wind turbine constitute a highly nonlinear system of constrained partial-differential equations. Kynema-FMB uses analytical Jacobians in the nonlinear-system solves in each time step. Linear systems use sparse storage and several third-party sparse-linear-system solvers are enabled. Ill conditioning of linear systems is mitigated with preconditioning described in Bottasso et al, 2008. Kynema-FMB is integrated with a simple open-source controller (ROSCO). There is an application programming interface (API) for coupling to geometry-resolved CFD (like that in Sharma et al., 2023) and actuator-force CFD (like that in Kuhn et al., 2025). In the latter, for actuator-line models, Kynema-FMB includes an internal blade-element solver that depends on user-provided lookup tables for coefficients of lift and drag, i.e., aerodynamic polars. Kynema-FMB is written in C++ and leverages Kokkos and Kokkos-Kernels (KokkosEcosystem) as its performance portability layer enabling simulations on both CPU and GPU systems. The repository is equipped with extensive automated testing at the unit and regression/system levels. The following describes the high-level development objectives conceived for Kynema: *Kynema will follow modern software development best practices, including test-driven development (TDD), version control, hierarchical automated testing, and continuous integration (CI) for a robust development environment. *The core data structures are memory efficient and enable vectorization and parallelization at multiple levels. *Data structures are data-oriented to exploit methods for accelerated computing including high utilization of chip resources (e.g., single instruction multiple data (SIMD) instruction sets) and parallelization using GP-GPUs. *The computational algorithms incorporate robust open-source libraries for mathematical operations, resource allocation, and data management. *The API design considers multiple stakeholder needs and ensure integration with existing and future ecosystems for data science, machine learning, and AI. *Kynema-FMB is written in modern C++ and leverages Kokkos as its performance-portability library with inspiration from the kynema stack.

Sprague, MichaelA.↗

DOE OSTI2017

Evolution of Multispectral Aerosol Absorption Properties in a Biogenically-Influenced Urban Environment during the CARES Campaign

We present the evolution of multispectral optical properties through urban aerosols that have aged and interacted with biogenic emissions, resulting in stronger short wavelength absorption and the formation of moderately brown secondary organic aerosols. Ground-based aerosol measurements were made in June 2010 within the Sacramento urban area (site T0) and at a 40-km downwind location (site T1) in the forested Sierra Nevada foothills area. Data on black carbon (BC) and non-refractory aerosol mass and composition were collected at both sites. In addition, photoacoustic (PA) instruments with integrating nephelometers were used to measure spectral absorption and scattering coefficients for wavelengths ranging from 355 to 870 nm. The daytime absorption Ångström exponent (AAE) indicated a modest wavelength-dependent enhancement of absorption at both sites throughout the study. From 22 to 28 June 2010, secondary organic aerosol mass increased significantly at both sites, which was due to increased biogenic emissions coupled with intense photochemical activity and air mass recirculation in the area. During this period, the median BC mass-normalized absorption cross-section (MAC) values for 405 nm and 532 nm at T1 increased by ~23% and ~35%, respectively, compared with the relatively less aged urban emissions at the T0 site. In contrast, the average MAC values for the 870 nm wavelength were similar for both sites. Furthermore, these results suggest the formation of moderately brown secondary organic aerosols in biogenically-influenced urban air.

54 ENVIRONMENTAL SCIENCES↗