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DOE OSTI2021

Continuous Integration, In-Code Documentation, and Automation for Nuclear Quality Assurance Conformance

The Multiphysics Object Oriented Simulation Environment (MOOSE) is an open-source, finite element framework for solving highly coupled sets of nonlinear equations. The development of the framework and applications occurs concurrently using an agile, continuous-integration software package. Included in the framework is an in-code, extensible documentation system. Using these two tools in union with the repository management tools GitHub and GitLab, a software quality plan was created and followed such that MOOSE and a MOOSE-based application (BISON) have been shown to meet the American Society of Mechanical Engineers’ Nuclear Quality Assurance-1 standard. The approach relies heavily on automation for both testing and documentation. The resulting effort demonstrates that a rigorous software quality plan may be implemented that incurs a minimal impact on day-to-day development of the software, satisfying the stringent guidelines necessary to operate the software in a safety function within a nuclear facility.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Advanced Multiphysics Code Coupling for Cladding Surface Thermocouples During Two-Phase Heat Transfer from Nuclear Fuel

Transient testing of nuclear fuel involves the evaluation of fuel performance under off-normal and accident conditions and is essential for proving design performance. Instrumentation included in such experiments commonly includes thermocouples attached to the outer surface of the cladding to provide temperature measurements throughout the transient. However, the presence of thermocouples on the cladding surface can alter the local heat transfer characteristics with the surrounding coolant. These localized effects can influence the temperature of the nearby cladding surface and introduce uncertainties in interpreting the thermocouple data. Understanding the impact of thermocouples attached to the outer surface of the cladding is crucial for accurate data interpretation as well as its effect on the thermomechanical behavior of the cladding. This paper presents a novel methodology for simulating the impact of outer cladding thermocouples during transient testing of nuclear fuels. The simulation framework leverages the thermal-hydraulic capabilities of RELAP5-3D coupled to the BISON fuel performance code through the RELAPCouplingApp interface. The methodology is compared against Accident Tolerant Fuel Reactivity Initiated Accident-1-E experiment performed at Idaho National Laboratory. The results reveal approximately 100°C difference between thermocouple-altered temperature and virgin cladding surface. The model overpredicts surface rewet time due to conservative correlations.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Automated Hybrid Variance Reduction on Advanced Architectures in the Shift Monte Carlo Code

Monte Carlo transport methods are the most accurate schemes for solving problems with complex energy and spatial features, but they come with a high computational cost. Although hybrid methods have enabled the use of Monte Carlo transport for a large class of problems, they still require significant computing resources. Modern multicore CPUs with large numbers of compute cores and graphical processing units (GPUs) provide opportunities to optimize the memory and run-time costs of hybrid Monte Carlo methods. This paper documents the development and analysis of three Monte Carlo transport algorithms that support hybrid transport using the consistent adjoint-driven importance sampling (CADIS) and forward-weighted CADIS methods in the Shift Monte Carlo code: history-based transport using static and dynamic threading on multicore CPUs and event-based transport enabling weight window tracking on GPUs. The results are shown for two challenging hybrid problems on the Frontier supercomputer at the Oak Ridge Leadership Computing Facility. The results show that all three methods yield good performance and enable solutions of difficult fixed-source transport problems in less than 2 min on 20 nodes of Frontier. Dynamic threading was observed to give up to 20% better scaling behavior than static threading. Moreover, the AMD Instinct 250X GPU was found to give 9 to 11 times greater throughput per graphics compute die than the best CPU performance. In conclusion, additional opportunities for optimization of hybrid transport on GPUs are discussed.

Denovo↗

DOE OSTI2025

A Standardized Analysis Process Using Digital Image Correlation to Calculate In Situ Cladding Strain from Modified Burst Tests for Fuel Performance Code Validation

Historical data collection on nuclear fuel cladding materials has focused on generating a statistically significant amount of data to assess the material and its failure behavior. Furthermore, data generated to support material model and failure criteria development were previously posttest evaluations, so a large number of tests was required to gain new understanding. A way to expedite this process is to develop techniques capable of generating large, high-fidelity data sets from a single test with lower uncertainty or quantified uncertainty. One such example of this approach is Oak Ridge National Laboratory’s use of modified burst tests (MBTs) to analyze the mechanical behavior and failure conditions of cladding during a simulated reactivity-initiated accident (RIA). Each test incorporates digital image correlation (DIC) analysis techniques that are used to assess the accumulated strain in situ, as well as eventual cladding failure. This work has been fruitful in defining strain-to-failure conditions for materials like silicon carbide (SiC) fiber–reinforced/SiC matrix composite tubes (SiC/SiC), iron-chromium-aluminum (FeCrAl) alloy tubes, and chromium-coated Zircaloy-4 tubes. However, there are numerous DIC software available, including open-source and proprietary software. The different DIC software use various algorithms to process images and calculate displacement values. Using these different software and algorithms can lead to varying results, and perhaps larger-than-expected uncertainties. In the present study, previously published MBT data encompassing a variety of test conditions were reanalyzed with two different DIC software to assess the variance in the calculated strain results. The data consisted of SiC/SiC, FeCrAl, and chromium-coated Zircaloy-4 tubes. Plots of the calculated strains during the transient revealed good agreement between the two DIC software. The average root-mean-square errors between the two software was 0.20% strain, which is slightly larger than a previously reported error value for these tests. In conclusion, this variance in results is low enough that this analysis method can be used for code validation.

Reactivity-initiated accident↗

DOE OSTI2025

Radiation Shielding Analysis of Linac Extension Area in APS Using FLUKA and PHITS Monte Carlo Radiation Transport Codes

The Linac extension area tunnel can accept 300- to 500-MeV electrons for experiments. Radiations from various normal and accident beam loss scenarios were analyzed with the FLUKA and PHITS Monte Carlo radiation transport codes. In normal beam loss scenarios, the beam was dumped on the horizontal and vertical beam dumps, while the accident scenarios were horizontal and vertical mis-steered beams that can occur due to incorrect beam energy and magnet settings. The extent of beam deviation, which was established using particle tracking studies, was used to define the beam directions in the Monte Carlo transport calculations. Further, a mis-steered condition, where the beam was not intercepted by the dumps, was also analyzed. For the horizontal dump, the PHITS results above the berm were higher for neutrons and somewhat lower for photons, compared to the FLUKA results. Comparison of the secondary particle yields from FLUKA and PHITS from an Al block with dimensions comparable to what was used in the beam dumps showed a 40% higher neutron yield and a 10% lower photon yield. Finally, to ensure compliance with Argonne National Laboratory's shielding policy, the design of the horizontal beam dump was modified, and additional shielding was recommended.

FLUKA↗

DOE OSTI2013

GRay: A MASSIVELY PARALLEL GPU-BASED CODE FOR RAY TRACING IN RELATIVISTIC SPACETIMES

We introduce GRay, a massively parallel integrator designed to trace the trajectories of billions of photons in a curved spacetime. This graphics-processing-unit (GPU)-based integrator employs the stream processing paradigm, is implemented in CUDA C/C++, and runs on nVidia graphics cards. The peak performance of GRay using single-precision floating-point arithmetic on a single GPU exceeds 300 GFLOP (or 1 ns per photon per time step). For a realistic problem, where the peak performance cannot be reached, GRay is two orders of magnitude faster than existing central-processing-unit-based ray-tracing codes. This performance enhancement allows more effective searches of large parameter spaces when comparing theoretical predictions of images, spectra, and light curves from the vicinities of compact objects to observations. GRay can also perform on-the-fly ray tracing within general relativistic magnetohydrodynamic algorithms that simulate accretion flows around compact objects. Making use of this algorithm, we calculate the properties of the shadows of Kerr black holes and the photon rings that surround them. We also provide accurate fitting formulae of their dependencies on black hole spin and observer inclination, which can be used to interpret upcoming observations of the black holes at the center of the Milky Way, as well as M87, with the Event Horizon Telescope.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

TTVFast: An efficient and accurate code for transit timing inversion problems

Transit timing variations (TTVs) have proven to be a powerful technique for confirming Kepler planet candidates, for detecting non-transiting planets, and for constraining the masses and orbital elements of multi-planet systems. These TTV applications often require the numerical integration of orbits for computation of transit times (as well as impact parameters and durations); frequently tens of millions to billions of simulations are required when running statistical analyses of the planetary system properties. We have created a fast code for transit timing computation, TTVFast, which uses a symplectic integrator with a Keplerian interpolator for the calculation of transit times. The speed comes at the expense of accuracy in the calculated times, but the accuracy lost is largely unnecessary, as transit times do not need to be calculated to accuracies significantly smaller than the measurement uncertainties on the times. The time step can be tuned to give sufficient precision for any particular system. We find a speed-up of at least an order of magnitude relative to dynamical integrations with high precision using a Bulirsch-Stoer integrator.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

A new multi-dimensional general relativistic neutrino hydrodynamics code for core-collapse supernovae. IV. The neutrino signal

Considering six general relativistic, two-dimensional (2D) supernova (SN) explosion models of progenitor stars between 8.1 and 27 M {sub ☉}, we systematically analyze the properties of the neutrino emission from core collapse and bounce to the post-explosion phase. The models were computed with the VERTEX-COCONUT code, using three-flavor, energy-dependent neutrino transport in the ray-by-ray-plus approximation. Our results confirm the close similarity of the mean energies, (E), of ν-bar {sub e} and heavy-lepton neutrinos and even their crossing during the accretion phase for stars with M ≳ 10 M {sub ☉} as observed in previous 1D and 2D simulations with state-of-the-art neutrino transport. We establish a roughly linear scaling of 〈E{sub ν-bar{sub e}}〉 with the proto-neutron star (PNS) mass, which holds in time as well as for different progenitors. Convection inside the PNS affects the neutrino emission on the 10%-20% level, and accretion continuing beyond the onset of the explosion prevents the abrupt drop of the neutrino luminosities seen in artificially exploded 1D models. We demonstrate that a wavelet-based time-frequency analysis of SN neutrino signals in IceCube will offer sensitive diagnostics for the SN core dynamics up to at least ∼10 kpc distance. Strong, narrow-band signal modulations indicate quasi-periodic shock sloshing motions due to the standing accretion shock instability (SASI), and the frequency evolution of such 'SASI neutrino chirps' reveals shock expansion or contraction. The onset of the explosion is accompanied by a shift of the modulation frequency below 40-50 Hz, and post-explosion, episodic accretion downflows will be signaled by activity intervals stretching over an extended frequency range in the wavelet spectrogram.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

Collapse and fragmentation of magnetic molecular cloud cores with the Enzo AMR MHD code. II. Prolate and oblate cores

We present the results of a large suite of three-dimensional models of the collapse of magnetic molecular cloud cores using the adaptive mesh refinement code Enzo2.2 in the ideal magnetohydrodynamics approximation. The cloud cores are initially either prolate or oblate, centrally condensed clouds with masses of 1.73 or 2.73 M {sub ☉}, respectively. The radial density profiles are Gaussian, with central densities 20 times higher than boundary densities. A barotropic equation of state is used to represent the transition from low density isothermal phases, to high density optically thick phases. The initial magnetic field strength ranges from 6.3 to 100 μG, corresponding to clouds that are strongly to marginally supercritical, respectively, in terms of the mass to magnetic flux ratio. The magnetic field is initially uniform and aligned with the clouds' rotation axes, with initial ratios of rotational to gravitational energy ranging from 10{sup –4} to 0.1. Two significantly different outcomes for collapse result: (1) formation of single protostars with spiral arms, and (2) fragmentation into multiple protostar systems. The transition between these two outcomes depends primarily on the initial magnetic field strength, with fragmentation occurring for mass to flux ratios greater than about 14 times the critical ratio for prolate clouds. Oblate clouds typically fragment into several times more clumps than prolate clouds. Multiple, rather than binary, system formation is the general rule in either case, suggesting that binary stars are primarily the result of the orbital dissolution of multiple protostar systems.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

The GENGA code: gravitational encounters in N-body simulations with GPU acceleration

We describe an open source GPU implementation of a hybrid symplectic N-body integrator, GENGA (Gravitational ENcounters with Gpu Acceleration), designed to integrate planet and planetesimal dynamics in the late stage of planet formation and stability analyses of planetary systems. GENGA uses a hybrid symplectic integrator to handle close encounters with very good energy conservation, which is essential in long-term planetary system integration. We extended the second-order hybrid integration scheme to higher orders. The GENGA code supports three simulation modes: integration of up to 2048 massive bodies, integration with up to a million test particles, or parallel integration of a large number of individual planetary systems. We compare the results of GENGA to Mercury and pkdgrav2 in terms of energy conservation and performance and find that the energy conservation of GENGA is comparable to Mercury and around two orders of magnitude better than pkdgrav2. GENGA runs up to 30 times faster than Mercury and up to 8 times faster than pkdgrav2. GENGA is written in CUDA C and runs on all NVIDIA GPUs with a computing capability of at least 2.0.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

SYNTHESIZED SPECTRA OF OPTICALLY THIN EMISSION LINES PRODUCED BY THE BIFROST STELLAR ATMOSPHERE CODE, INCLUDING NONEQUILIBRIUM IONIZATION EFFECTS: A STUDY OF THE INTENSITY, NONTHERMAL LINE WIDTHS, AND DOPPLER SHIFTS

In recent years realistic 3D numerical models of the solar atmosphere have become available. The models attempt to recreate the solar atmosphere and mimic observations in the best way, in order to make it possible to couple complicated observations with physical properties such as the temperatures, densities, velocities, and magnetic fields. We here present a study of synthetic spectra created using the Bifrost code in order to assess how well they fit with previously taken solar data. A study of the synthetic intensity, nonthermal line widths, Doppler shifts, and correlations between any two of these three components of the spectra first assuming statistical equilibrium is made, followed by a report on some of the effects nonequilibrium ionization will have on the synthesized spectra. We find that the synthetic intensities compare well with the observations. The synthetic observations depend on the assumed resolution and point-spread function (PSF) of the instrument, and we find a large effect on the results, especially for intensity and nonthermal line width. The Doppler shifts produce the reported persistent redshifts for the transition region (TR) lines and blueshifts for the upper TR and corona lines. The nonthermal line widths reproduce the well-known turnoff point around (2–3) × 10{sup 5} K, but with much lower values than those observed. The nonthermal line widths tend to increase with decreasing assumed instrumental resolution, also when nonequilibrium ionization is included. Correlations between the nonthermal line width of any two TR line studies as reported by Chae et al. are reproduced, while the correlations of intensity to line width are reproduced only after applying a PSF to the data. Doppler shift correlations reported by Doschek for the TR lines and correlations of Doppler shift to nonthermal line width of the Fe xii{sub 19.5} line reported by Doschek et al. are reproduced.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

The Los Alamos suite of relativistic atomic physics codes

The Los Alamos SuitE of Relativistic (LASER) atomic physics codes is a robust, mature platform that has been used to model highly charged ions in a variety of ways. The suite includes capabilities for calculating data related to fundamental atomic structure, as well as the processes of photoexcitation, electron-impact excitation and ionization, photoionization and autoionization within a consistent framework. These data can be of a basic nature, such as cross sections and collision strengths, which are useful in making predictions that can be compared with experiments to test fundamental theories of highly charged ions, such as quantum electrodynamics. The suite can also be used to generate detailed models of energy levels and rate coefficients, and to apply them in the collisional-radiative modeling of plasmas over a wide range of conditions. Such modeling is useful, for example, in the interpretation of spectra generated by a variety of plasmas. In this work, we provide a brief overview of the capabilities within the Los Alamos relativistic suite along with some examples of its application to the modeling of highly charged ions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2016

The Implementation of Magnetic Islands in Gyrokinetic Toroidal Code

The implementation of magnetic islands in gyrokinetic simulation has been verified in the gyrokinetic toroidal code (GTC). The ion and electron density profiles become partially flattened inside the islands. The density profile at the low field side is less flattened than that at the high field side due to toroidally trapped particles in the low field side, which do not move along the perturbed magnetic field lines. When the fraction of trapped particles decreases, the density profile at the low field becomes more flattened.

Physics↗

DOE OSTI2023

Roadmap on electronic structure codes in the exascale era

Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including materials science, chemical sciences, computational chemistry and device physics, is underscored by the large fraction of available public supercomputing resources devoted to these calculations. As we enter the exascale era, exciting new opportunities to increase simulation numbers, sizes, and accuracies present themselves. In order to realize these promises, the community of electronic structure software developers will however first have to tackle a number of challenges pertaining to the efficient use of new architectures that will rely heavily on massive parallelism and hardware accelerators. This roadmap provides a broad overview of the state-of-the-art in electronic structure calculations and of the various new directions being pursued by the community. It covers 14 electronic structure codes, presenting their current status, their development priorities over the next five years, and their plans towards tackling the challenges and leveraging the opportunities presented by the advent of exascale computing.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Computation of Alfvèn eigenmode stability and saturation through a reduced fast ion transport model in the TRANSP tokamak transport code

Alfvénic instabilities (AEs) are well known as a potential cause of enhanced fast ion transport in fusion devices. Given a specific plasma scenario, quantitative predictions of (i) expected unstable AE spectrum and (ii) resulting fast ion transport are required to prevent or mitigate the AE-induced degradation in fusion performance. Reduced models are becoming an attractive tool to analyze existing scenarios as well as for scenario prediction in time-dependent simulations. Here, in this work, a neutral beam heated NSTX discharge is used as reference to illustrate the potential of a reduced fast ion transport model, known as kick model, that has been recently implemented for interpretive and predictive analysis within the framework of the time-dependent tokamak transport code TRANSP. Predictive capabilities for AE stability and saturation amplitude are first assessed, based on given thermal plasma profiles only. Predictions are then compared to experimental results, and the interpretive capabilities of the model further discussed. Overall, the reduced model captures the main properties of the instabilities and associated effects on the fast ion population. Finally, additional information from the actual experiment enables further tuning of the model's parameters to achieve a close match with measurements.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2017

Exploring drift effects in TCV single-null plasmas with the UEDGE code

This study explores the effects of particle drifts across the magnetic field in TCV single-null plasmas using the two-dimensional edge plasma transport code UEDGE. In particular, it aims to reproduce a double-peaked density target profile, a feature which has been observed both at JET and in a TCV forward-field (${\rm{\nabla }}B$ drift of core ions towards the X-point) discharge. Initial simulations are performed with drift effects turned off. This allows identification of the input parameters that strongly influence the computed steady-state but are not well known from the experiment. Including cross-field drifts self-consistently in the simulations brings computed profiles at the inner target closer to the experiment, with the double peak being reproduced for the density. In agreement with the experiment, simulations of a similar reversed-field shot yield lower n e and higher T e at the inner target, as well as unchanged temperatures at the outer plate. However, several discrepancies remain. In the forward field case, the inner target density peak near the separatrix is much sharper than seen experimentally. Furthermore, simulations show a strong dependence of the outer plate density and of the outer/inner power sharing on toroidal field direction. Experimentally, no such dependencies are observed. In the simulations, the changes of target profiles with field direction are mainly due to E × B drifts in the divertor region. Finally, while these simulations highlight the importance of E × B drifts in these TCV plasmas, the remaining differences with the experiment indicate that their role is overestimated in the simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2018

Assessment of the strength of kinetic effects of parallel electron transport in the SOL and divertor of JET high radiative H-mode plasmas using EDGE2D-EIRENE and KIPP codes

The kinetic code for plasma periphery (KIPP) was used here to assess the importance of the kinetic effects of parallel electron transport in the scrape-off layer (SOL) and divertor of JET high radiative H-mode inter-ELM plasma conditions with the ITER-like wall and strong nitrogen (N 2 ) injection. Plasma parameter profiles along a magnetic field from one of the EDGE2D-EIRENE simulation cases were used as an input for KIPP runs. Profiles were maintained by particle and power sources. KIPP generated electron distribution functions, f e , parallel power fluxes, electron–ion thermoforces, Debye sheath potential drops and electron sheath transmission factors at divertor targets. For heat fluxes in the main SOL, KIPP results showed deviations from classical (e.g. Braginskii) fluxes by factors typically of ~1.5, sometimes up to 2, with the flux limiting for more upstream positions and flux enhancement near entrances to the divertor. In the divertor, at the same time, for radial positions closer to the separatrix, very large heat flux enhancement factors of up to ten or even higher, indicative of a strong nonlocal heat transport, were found at the outer target, with heat power flux density exhibiting bump-on-tail features at high energies. Under such extreme conditions, however, contributions of conductive power fluxes to total power fluxes were strongly reduced, with convective power fluxes becoming comparable, or sometimes exceeding, conductive power fluxes. Electron–ion thermoforce, on the other hand, which is known to be determined mostly by thermal and subthermal electrons, was found to be in good agreement with Braginskii formulas, including the Z eff dependence. Overall, KIPP results indicate, at least for the plasma conditions used in this modelling, a sizable, but not dominant, effect of kinetics on parallel electron transport.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Expanded capabilities of the CarMa code in modeling resistive wall mode dynamics with 3-D conductors

In this work, an improved version of the CarMa code is presented, called CarMa-D, for the analysis of resistive wall modes (RWMs) in fusion devices, simultaneously considering the effects of volumetric three-dimensional conducting structures, plasma dynamics, toroidal rotation or drift-kinetic damping. Unlike static CarMa, CarMa-D does not rely on the simplifying assumptions such as neglecting the plasma mass, toroidal rotation and kinetic damping. The new coupling strategy is based on matrix-based Padé rational functions approximation of plasma a response. The arising mathematical model is formally equivalent to the original CarMa model, but with a higher number of degrees of freedom to model the dynamics of the plasma. CarMa-D overcomes the main limitations of the original CarMa, in particular: (i) the massless assumption for the plasma is removed, allowing modeling of global modes growing both on ideal kink time scales and in the typical RWM growth rate regime, with a suitable treatment of the model; (ii) the effects of toroidal plasma flow and drift kinetic damping can be included into the new model, providing a powerful tool to study macroscopic phenomena where both plasma dynamics and 3-D conducting structures play important roles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗