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DOE OSTI2025

Simulations of saturated MHD activity in the HBT-EP tokamak

The NIMROD code is used to perform simulations of MHD activity in the HBT-EP tokamak, including the effect of a resistive wall. Linear simulations are conducted to scan current and pressure profiles to establish self-consistent baseline equilibria that result in MHD instabilities with low error between experimental diagnostics and synthetic equivalents. A family of such equilibria is found with relatively peaked current and pressure profiles. Nonlinear simulations are performed using the optimal equilibrium, which is linearly unstable to a Resistive Wall Mode—stable in the ideal wall limit and with an Alfvénic growth rate in the no-wall limit. Using resistive wall boundary conditions, nonlinear Hall MHD simulations yield a rotating, saturated n=1 mode similar to the type observed experimentally in HBT-EP discharges. An n=1 mode around the q=2 surface mediates a localized axisymmetric perturbation that flattens the plasma current from a linearly unstable state to a 3D, rotating, stable state. During the saturated period, periodic changes in inter-diagnostic phase lag allow for qualitative estimations of effective, macroscopic transport coefficients used in MHD closure models and could be extended to model post-disruption MHD structure rotation after thermal quenches seen in HBT-EP.

Arnold, David A. (ORCID:0009000059535761)↗

DOE OSTI2024

Towards Construction of a Novel Nanometer-Resolution MeV-STEM for Imaging Thick Frozen Biological Samples

Driven by life-science applications, a mega-electron-volt Scanning Transmission Electron Microscope (MeV-STEM) has been proposed here to image thick frozen biological samples as a conventional Transmission Electron Microscope (TEM) may not be suitable to image samples thicker than 300–500 nm and various volume electron microscopy (EM) techniques either suffering from low resolution, or low speed. The high penetration of inelastic scattering signals of MeV electrons could make the MeV-STEM an appropriate microscope for biological samples as thick as 10 μm or more with a nanoscale resolution, considering the effect of electron energy, beam broadening, and low-dose limit on resolution. The best resolution is inversely related to the sample thickness and changes from 6 nm to 24 nm when the sample thickness increases from 1 μm to 10 μm. To achieve such a resolution in STEM, the imaging electrons must be focused on the specimen with a nm size and an mrad semi-convergence angle. This requires an electron beam emittance of a few picometers, which is ~1000 times smaller than the presently achieved nm emittance, in conjunction with less than 10 -4 energy spread and 1 nA current. We numerically simulated two different approaches that are potentially applicable to build a compact MeV-STEM instrument: (1) DC (Direct Current) gun, aperture, superconducting radio-frequency (SRF) cavities, and STEM column; (2) SRF gun, aperture, SRF cavities, and STEM column. Beam dynamic simulations show promising results, which meet the needs of an MeV-STEM, a few-picometer emittance, less than 10 -4 energy spread, and 0.1–1 nA current from both options. Also, we designed a compact STEM column based on permanent quadrupole quintuplet, not only to demagnify the beam size from 1 μm at the source point to 2 nm at the specimen but also to provide the freedom of changing the magnifications at the specimen and a scanning system to raster the electron beam across the sample with a step size of 2 nm and the repetition rate of 1 MHz. This makes it possible to build a compact MeV-STEM and use it to study thick, large-volume samples in cell biology.

36 MATERIALS SCIENCE↗

DOE OSTI2024

DRiFT current mode, trigger settings and flexible detector specifications applied to scintillator arrays

MCNP radiation transport output is post-processed by DRiFT, a Detector Response Function Toolkit to simulate detailed nuclear instrumentation response. DRiFT can be used to assess the performance and potential limitations of scintillator, gas, and semiconductor detectors under a variety of simulated conditions not easily achievable in a laboratory setting. This work describes new updates in DRiFT for scintillator simulations which focus on the capability to simulate scintillators in current mode, an expansion of trigger options, and the ability to customize individual detector properties in a simulation. These improvements are designed to facilitate the ability to model large arrays of scintillator detectors with higher fidelity than was previously possible and are demonstrated in three examples. The first shows the difference between operating DRiFT in current and pulse mode. In the second example, which is intended to demonstrate deviations in individual detector performance, each detector has properties (PMT gain, optical transport, scintillation yield, etc.) that vary between detectors and are specified in DRiFT. A final example examines how DRiFT could be used to optimize digitizer settings in high rate measurements with split signals using the new common trigger option.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2024

DRiFT Current Mode, Trigger Settings and Flexible Detector Specifications Applied to Scintillator Arrays

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

GrainGNN: A dynamic graph neural network for predicting 3D grain microstructure

We propose GrainGNN, a surrogate model for the evolution of polycrystalline grain structure under rapid solidification conditions in metal additive manufacturing. High fidelity simulations of solidification microstructures are typically performed using multicomponent partial differential equations (PDEs) with moving interfaces. The inherent randomness of the PDE initial conditions (grain seeds) necessitates ensemble simulations to predict microstructure statistics, e.g., grain size, aspect ratio, and crystallographic orientation. Here, currently such ensemble simulations are prohibitively expensive and surrogates are necessary.In GrainGNN, we use a dynamic graph to represent interface motion and topological changes due to grain coarsening. We use a reduced representation of the microstructure using hand-crafted features; we combine pattern finding and altering graph algorithms with two neural networks, a classifier (for topological changes) and a regressor (for interface motion). Both networks have an encoder-decoder architecture; the encoder has a multi-layer transformer long-short-term-memory architecture; the decoder is a single layer perceptron.We evaluate GrainGNN by comparing it to high-fidelity phase field simulations for in-distribution and out-of-distribution grain configurations for solidification under laser power bed fusion conditions. GrainGNN results in 80%–90% pointwise accuracy; and nearly identical distributions of scalar quantities of interest (QoI) between phase field and GrainGNN simulations compared using Kolmogorov-Smirnov test. GrainGNN's inference speedup (PyTorch on single x86 CPU) over a high-fidelity phase field simulation (CUDA on a single NVIDIA A100 GPU) is 150×–2000× for 100-initial grain problem. Further, using GrainGNN, we model the formation of 11,600 grains in 220 seconds on a single CPU core.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Multi-Variable Parametric Analysis of Prototype Building Energy Performance Using Current and Future Weather Scenarios For Data-Driven Market Transformation Support

This project aimed to develop a public building simulation data set that may be used to inform building code development and guidelines for building innovation. The data set consists of several common building types and many representative locations across the United States. A parametric design of building properties was developed to create a range of building energy models that represent common building design decisions with a particular focus on fenestration options. The US Department of Energy prototype building energy models were altered according to a parametric building design and simulated using both current weather data and future weather estimates derived from global climate models. The resulting data set allows for pertinent exploration of building design parameters, including fenestration, within different environments across the United States in the broader context of climate change.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

Assessment of dynamic-screw-pinch-driven, current-scaled MagLIF target implosion performance using 3D magnetohydrodynamic simulations

Analytic studies and two-dimensional “clean” radiation-magnetohydrodynamic (rad-MHD) simulations employing dynamical similarity driver-target scaling prescriptions [Ruiz et al., Phys. Plasmas 30, 032708 (2023)] suggest that Magnetized Liner Inertial Fusion (MagLIF) target implosions can scale to > 10 MJ DT fusion yields when peak drive current is increased beyond 60 MA. We present results from three-dimensional (3D) rad-MHD simulations of similarity-scaled MagLIF target implosions at peak drive currents ranging from 15 to 40 MA. Simulations in this study suggest that magneto-Rayleigh–Taylor instability (MRTI) growth and feedthrough to the fuel region are more severe at higher drive current scales, which reduces the fusion yield compared to prior analytic and 2D clean simulation predictions. In contrast to standard MagLIF, simulations of current-scaled MagLIF target implosions driven by a dynamic screw pinch (DSP) demonstrate reduced MRTI feedthrough and greater fuel magnetization, resulting in improved thermonuclear performance and enhanced performance scaling with peak drive current. DSP drive enables additional scaling of the liner mass to increase liner radius but maintain implosion time, resulting in higher implosion velocities at the expense of increased susceptibility to MRTI. We present a current- and mass-scaled simulated DSP-MagLIF target implosion at the ∼ 40 MA peak current level that produces ignition scale performance, demonstrating a burn-averaged Lawson ignition parameter above unity and DT fusion yield above 1 MJ.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Towards fast, accurate predictions of RF simulations via data-driven modeling: Forward and lateral models

Three machine learning techniques (multilayer perceptron, random forest, and Gaussian process) provide fast surrogate models for lower hybrid current drive (LHCD) simulations. A single GENRAY/CQL3D simulation without radial diffusion of fast electrons requires several minutes of wall-clock time to complete, which is acceptable for many purposes, but too slow for integrated modeling and real-time control applications. More accurate simulations with fast electron diffusion are even slower, requiring multiple hours of run time with parallel processing. The machine learning models use a database of 16,000+ GEN-RAY/CQL3D simulations for training, validation, and testing. Latin hypercube sampling methods implemented in πScope ensure that the database covers the range of 9 input parameters (n e0 , T e0 , I p , B t , R 0 , n ∥︀ , Z e f f , V loop , P LHCD ) with sufficient density in all regions of parameter space. The surrogate models reduce the computation time from minutes-hours to ms with high accuracy across the input parameter space. Data-driven surrogate models also allow for solving inverse and “lateral” problems. A surrogate model for the inverse problem maps from a desired current drive or power deposition profile to a set of input parameters that would result in such a profile, while a surrogate model for the lateral problem maps from a measured experimental quantity such as hard x-ray emission to a current drive or power deposition profile. In conclusion, the πScope database creation workflow is flexible and applicable to other RF simulation codes such as TORIC.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Dark Lock-in Thermography Identifies Solder Bond Failure as the Root Cause of Series Resistance Increase in Fielded Solar Modules

Correlating the electrical performance of photovoltaic modules to the spatially resolved photoluminescence, electroluminescence, and dark lock-in thermography (DLIT) images is an important long-term goal for developing solar cell technology. These images offer highly sophisticated and detailed information about the spatial distribution and (if imaged at successive time intervals) temporal degradation of local series and shunt resistances. There have been extensive studies to correlate these imaging techniques to local characteristics at the cell level. However, it has been difficult to extract and quantify module-level information from the techniques. In this study, we interpret module current-voltage (I-V) measurements along with corresponding DLIT images within a module-scale simulation framework, demonstrating that series resistance degradation of the module I-V characteristics, in this case, can be attributed to solder bond failures. Our simulations highlight how current crowding associated with a failed solder joint (or a section of the solder pad) translates to the characteristic point-like (asymmetric doublet) heating pattern in neighboring solder joints (or the neighboring regions of the solder pad). Overall, the correlation between series resistance and solder joint degradation could inform expedited diagnosis of field degradation of solar modules.

42 ENGINEERING↗

DOE OSTI2025

Investigation of divertor detachment induced through neon seeding and density ramp on HL-3

A new self-consistent 1D scrape-off layer model has been recently developed in BOUT++ framework, named SD1D, which includes equations for various particle species (e.g. main plasma, neutrals and impurities) and couples open databases like ADAS and AMJUEL. It is able to quickly and effectively simulate divertor detachment experiments. In this work, a typical detachment experiment (shot #6270) on HL-3 with neon seeding is simulated using the SD1D code. It is found that the target electron temperature and the target ion saturation current in the simulations are consistent with experimental results measured by Langmuir probes on the target plate. The variation of D α radiation intensity in the divertor is qualitatively similar to the measured D α signal. Following the experimental validations, different upstream densities are set in the simulations to study the impurity distribution under different plasma density conditions. It is found that increasing upstream density can be helpful for the control of the neon radiation front (closer to the target). In this work we also compare two detachment regimes in simulations. Based on the same initial experimental parameters (shot #6270) on HL-3, a scan of upstream density and a scan of neon seeding rate are carried out respectively. It is found that the role of atomic and molecular processes is different in the two detachment regimes. The current density roll-over is ascribed to a drop in the divertor ion source, and the variation of D α radiation intensity via different excitation channels is associated with the relevant collisional reaction sources.

BOUT++↗

DOE OSTI2022

Measuring characteristic differences between high- and low-performing discharges on the MegaJOuLe Neutron Imaging Radiography (MJOLNIR) DPF

A dense plasma focus (DPF) is a compact coaxial plasma gun, which completes its discharge as a Z-pinch, producing short (<100 ns) pulses of ions, x rays, and/or neutrons. Lawrence Livermore National Laboratory recently constructed and began operating a new device, the MJOLNIR (MegaJOuLe Neutron Imaging Radiography) DPF, which is designed for single-pulse flash neutron radiography. This device has achieved neutron yields of up to 4.1×10 11 neutrons/pulse at 3.3 MA peak current, and higher-current commissioning is under way. Like most DPFs, MJOLNIR exhibits variable yields in some configurations. Here, we present evidence of the role of parasitic current paths within the gun in stochastically influencing the yield. First through “conditioning shots,” where new hardware has been introduced, we show that increased run-down and run-in speeds correlate with higher yields. These observations are consistent with current being delivered to the electrodes but not to the main plasma sheath, degrading the implosion-driving force. Once nominal conditions are established, we correlate low-performing discharges with smaller current dip and associated voltage spike for a fixed machine configuration. A snow-plow model is able to recreate small-magnitude current dips through the introduction of a parasitic current path, and particle-in-cell simulations establish how parasitic current paths lower the ion beam energy available to produce neutrons. Finally, we observe an increased likelihood of shots with low yield and smaller current dip with increasing fill pressure.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Transport-based initial conditions for heavy-ion collisions at finite densities

Here, we employ the SMASH transport model to provide event-by-event initial conditions for the energy-momentum tensor and conserved charge currents in hydrodynamic simulations of relativistic heavy-ion collisions. We study the fluctuations and dynamical evolution of three conserved charge currents (net baryon, net electric charges, and net strangeness) with a four-dimensional lattice-QCD-based equation of state, NEOS-4D, in the hydrodynamic phase. Out-of-equilibrium corrections at the particlization are generalized to finite densities to ensure the conservation of energy, momentum, and the three types of charges. These theoretical developments are integrated within the X-SCAPE code as a unified framework for studying the nuclear matter properties in the Beam Energy Scan program.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Two-Phase Turbulent Kinetic Energy Budget Computation in Co-Current Taylor Bubble Flow

Simulation of two-phase flows is relevant for reactor design and safety at normal operation or during accident scenarios. Often, the two-phase flow is in a regime in which slugs are formed or where the flow stratifies. Modeling such situations using standard single-phase Reynolds-averaged Navier-Stokes (RANS) turbulence models fails due to an overestimation of the eddy viscosity at the resolved two-phase interface. To solve this, an ad hoc turbulence damping term has been proposed in the literature that reduces the turbulence production locally at a two-phase interface, analogously to turbulence wall functions. However, this approach must be tailored to the specific setting and does not consider physical contributions such as surface tension or flow topology. Therefore, the problem of two-phase interfacial turbulence must be studied more in-depth. In this work, we consider co-current turbulent Taylor bubble flow using high-fidelity numerical simulation. The Basilisk code is used to simulate a Taylor bubble rising in a vertical pipe. By simulating the bubble in a moving frame of reference, we may study the turbulent kinetic energy (TKE) budgets ahead of the bubble, in its wake, and across the interface. The implementation of the TKE budget computation and the underlying averaging techniques are validated for the single-phase region ahead of the Taylor bubble using reference direct numerical simulation data. The analysis of the TKE budgets in the setting of Taylor bubble flow allows for the study of how turbulence behaves due to the presence of a two-phase interface and, in turn, supports the improvement of two-phase RANS models.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2021

Lightning Burnthrough to Containment Breach of 55-Gallon TRU Waste Drums

We investigated by arc-plasma heating the feasibility of attributing inherent lightning protection to 55-gallon DOT 7A, Type A, open head carbon steel drums made of 1.5 millimeter painted carbon steel, designed to protect Department of Energy transuranic nuclear waste. The Sandia Lightning Simulator transferred continuing current in 300 ampere (A), 400 A, and 500 A tests to achieve a 350 coulomb charge transfer and simulate cloud-to-ground lightning attachment to test coupons and 9 drums. A tungsten electrode was placed 0.75 inch from the drums. High-speed photography was recorded to observe the exterior containment breach, or "first light," seen on camera when burnthrough opened a hole in the containment. Sheet metal burnthrough occurred between 18 and 71 coulombs in lid and rolling hoop tests, but 12-gauge closure ring tests did not result in burnthrough, which suggests this feature may provide an inherent air terminal protective feature.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

Accuracy Enhancement of Nuclear Power Plant Simulators Utilizing High Accuracy Simulation Predictions

More recently, reactor core simulators for core designs associated with commercial nuclear power plants that utilize what is believed to be higher fidelity models have been developed. Features such as neutronics models that utilize transport equation solvers with fine spatial meshes and many energy-groups, thermal-hydraulic models that utilize sub-channel solvers with fine spatial mesh and capable of treating a wide range of fluid conditions, and fuel-coolant chemistry interaction models capable of treating CRUD deposition are to be found in these higher fidelity core simulators. These reactor core simulators require access to higher performance computers, characterized by many processors, cores and large memory. So associated with utilization of these simulators is access to high performance computers and ability to accommodate in one’s workflow longer execution times. By contrast, currently used core simulators by the nuclear industry can execute on engineering workstations and have execution times of seconds to minutes. The desirability for having short execution times is not only desired for support of time critical tasks but supports the mental process of decision making by engineers. The goal of the work reported upon here has the objective of retaining the fidelity of higher fidelity models while retaining the ability to utilize engineering workstations. Beyond the core simulator goal, additional goals of this work include incorporating the just described core simulator capability into a Nuclear Steam Supply System (NSSS) simulator, and to incorporate the resulting capability into an environment supportive of design and operational decision making associated with nuclear power stations. The model selected for the core neutronics model is the NESTLE code, for the core thermal-hydraulic model is the CTF code utilizing coarse mesh, and for the NSSS model is the RELAP5-3D code. WSC’s proprietary 3KEYMASTERTM platform is being used to provide software coupling, user interface, visualization, and reporting. The NESTLE core neutronics simulator was first integrated with the CTF core thermal-hydraulic simulator using CTF developed communication commands which are also used for CTF to communicate with RELAP5-3D under WSC’s proprietary 3KEYMASTERTM platform. To assure NESTLE prediction consistency with higher fidelity core neutronic simulators, buffer codes have been created to automatically generate from output files written by the VERA core simulator the NESTLE nodal neutronic parameter’ library, geometry, and pin-power reconstruction input files, thereby avoiding a number of challenges associated with utilizing lattice physics codes and providing consistency with VERA predictions. To treat absorber rod effects a multi-set library is utilized, where a set refers to a specific absorber rod fully inserted pattern. A coarse spatial mesh CTF model was developed with features added that support using CTF as envisioned in the engineering quality simulator. A hybrid meshing approach was implemented to allow for automated construction of models with mixed levels of refinement. Specifically, a core model could resolve some assemblies at a nodal level (4 subchannels per assembly) and others at a pin-resolution (one subchannel per coolant subchannel in the assembly). The intention is that this will allow for better resolution of limiting conditions such as DNBR and PCT, which are based on local rod and subchannel conditions. Further development was done of features that enhance the capabilities for the envisioned engineering quality simulator that has been developed, but now for RELAP-3D. The RELAP5-3D code development includes ability to model more than 999 components and the addition of the cross-channels turbulence mixing model and the void drift model that are implemented in CTF, aiming to achieve closer prediction agreement of the two codes for transient simulations, specifically, more accurate matches of the overall mass, momentum, and energy exchanges of both the liquid and gas phases between the neighboring core assemblies. Graphics were also developed for the Instructor Station for this project under WSC’s proprietary 3KEYMASTERTM platform to facilitate design and operational decision making.

42 ENGINEERING↗

DOE OSTI2025

Analytical and numerical studies of dark current in radiofrequency structures for short-pulse high-gradient acceleration

High-gradient acceleration is a key research area that could enable compact linear accelerators for future colliders, light sources, and other applications. In the pursuit of high-gradient operation, rf breakdown limits the attainable accelerating gradient in normal-conducting rf structures. Recent experiments at the Argonne Wakefield Accelerator suggest a promising approach: using short rf pulses with durations of a few nanoseconds. Experimental studies show that these 𝒪⁡(1⁢ ⁢ns) rf pulses can mitigate breakdown limitations, resulting in higher gradients. For example, an electric field of nearly 400 MV/m was achieved in an 𝑋-band photoemission gun driven by 6-ns-long rf pulses, with rapid rf conditioning and low dark current observed. Despite these promising results, the short-pulse regime remains an underexplored parameter space, and rf breakdown physics under nanosecond-long pulses requires further investigation. In this paper, we present analytical and numerical simulations of dark current dynamics in accelerating cavities operating in the short-pulse regime. We study breakdown-associated processes spanning different time scales, including field emission, multipacting, and plasma formation, using simulations of the 𝑋-band photogun cavities. The results reveal the advantages of using short rf pulses to reduce dark current and mitigate rf breakdown, offering a path toward a new class of compact accelerators with enhanced performance and reduced susceptibility to breakdown.

Linear accelerators↗

DOE OSTI2024

Theoretical Assessment of the Transition Between Electron Emission Mechanisms for Nonplanar Diodes

Theoretically and computationally describing the operation of nanodiodes requires characterizing the transitions between multiple electron emission mechanisms for nanodiodes with complicated geometries. This motivates our development of techniques to determine when simplified theories for individual mechanisms suffice compared to more complete, but more computationally expensive, models. Leveraging recent theories that define a canonical gap distance to translate planar theory to nonplanar diodes, we derive the conditions for the transitions among thermal emission, field emission, and space-charge-limited current density (SCLCD) in vacuum and with collisions for non-Cartesian coordinate systems, including spherical, cylindrical, and prolate spheroidal coordinate systems. Particle-in-cell (PIC) simulations of the current density as a function of applied voltage for a tip-to-plate geometry in vacuum agreed qualitatively with the asymptotes for thermal emission at low voltage and SCLCD at higher voltage using the canonical gap distance. As a result, this demonstrates the utility of this approach for guiding system design and suggests future extensions to save simulation time for more realistic geometries that are more computationally expensive.

Conformal mapping↗

DOE OSTI2024

To Exascale and Beyond—The Simple Cloud-Resolving E3SM Atmosphere Model (SCREAM), a Performance Portable Global Atmosphere Model for Cloud-Resolving Scales

The new generation of heterogeneous CPU/GPU computer systems offer much greater computational performance but are not yet widely used for climate modeling. One reason for this is that traditional climate models were written before GPUs were available and would require an extensive overhaul to run on these new machines. In addition, even conventional “high–resolution” simulations don't currently provide enough parallel work to keep GPUs busy, so the benefits of such overhaul would be limited for the types of simulations climate scientists are accustomed to. The vision of the Simple Cloud-Resolving Energy Exascale Earth System (E3SM) Atmosphere Model (SCREAM) project is to create a global atmospheric model with the architecture to efficiently use GPUs and horizontal resolution sufficient to fully take advantage of GPU parallelism. After 5 years of model development, SCREAM is finally ready for use. In this paper, we describe the design of this new code, its performance on both CPU and heterogeneous machines, and its ability to simulate real-world climate via a set of four 40 day simulations covering all 4 seasons of the year.

54 ENVIRONMENTAL SCIENCES↗