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DOE OSTI2024

Diffraction Measurement of Reaction Products in Shock Compressed TATB on the NIF

The shock-induced reaction of high explosives to gaseous and solid reaction products is a rapid, complex process. Understanding solid reaction product structure and formation kinetics is essential in determining the high-pressure equation of state of these multicomponent systems. We use the National Ignition Facility (NIF) to shock compress ~500-µm thick pressed powder high-explosive TATB samples to 70-135 GPa and collect in situ structural data on detonation byproducts using the TARDIS X-ray diffraction diagnostic. Velocimetry is used to record the transmitted compression wave profile, which is well described by Cheetah hydrocode simulations coupled with a reactive flow model, providing strong evidence of reaction in the TATB sample. While an unambiguous determination of the product phases was not possible owing to the low signal-to-noise quality of the diffraction signal, X-ray diffraction data of the product phases formed within the first 50 ns of the reaction is most consistent with a mixture of amorphous products and crystalline hexagonal diamond.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Latent space dynamics identification for interface tracking with application to shock-induced pore collapse

Capturing sharp, evolving interfaces remains a central challenge in reduced-order modeling, especially when data is limited and the system exhibits localized nonlinearities or discontinuities. Here, we propose LaSDI-IT (Latent Space Dynamics Identification for Interface Tracking), a data-driven framework that combines low-dimensional latent dynamics learning with explicit interface-aware encoding to enable accurate and efficient modeling of physical systems involving moving material boundaries. At the core of LaSDI-IT is a revised autoencoder architecture that jointly reconstructs the physical field and an indicator function representing material regions or phases, allowing the model to track complex interface evolution without requiring detailed physical models or mesh adaptation. The latent dynamics are learned through linear regression in the encoded space and generalized across parameter regimes using Gaussian process interpolation with greedy sampling. We demonstrate LaSDI-IT on the problem of shock-induced pore collapse in high explosives, a process characterized by sharp temperature gradients and dynamically deforming pore geometries. The method achieves relative prediction errors below 9% across the parameter space, accurately recovers key quantities of interest such as pore area and hot spot formation, and matches the performance of dense training with only half the data. This latent dynamics prediction was 10 6 times faster than the conventional high-fidelity simulation, proving its utility for multi-query applications. These results highlight LaSDI-IT as a general, data-efficient framework for modeling discontinuity-rich systems in computational physics, with potential applications in multiphase flows, fracture mechanics, and phase change problems.

Gaussian process↗

NASA NTRS2013

Differential Muon Tomography to Continuously Monitor Changes in the Composition of Subsurface Fluids

Muon tomography has been used to seek hidden chambers in Egyptian pyramids and image subsurface features in volcanoes. It seemed likely that it could be used to image injected, supercritical carbon dioxide as it is emplaced in porous geological structures being used for carbon sequestration, and also to check on subsequent leakage. It should work equally well in any other application where there are two fluids of different densities, such as water and oil, or carbon dioxide and heavy oil in oil reservoirs. Continuous monitoring of movement of oil and/or flood fluid during enhanced oil recovery activities for managing injection is important for economic reasons. Checking on leakage for geological carbon storage is essential both for safety and for economic purposes. Current technology (for example, repeat 3D seismic surveys) is expensive and episodic. Muons are generated by high- energy cosmic rays resulting from supernova explosions, and interact with gas molecules in the atmosphere. This innovation has produced a theoretical model of muon attenuation in the thickness of rock above and within a typical sandstone reservoir at a depth of between 1.00 and 1.25 km. Because this first simulation was focused on carbon sequestration, the innovators chose depths sufficient for the pressure there to ensure that the carbon dioxide would be supercritical. This innovation demonstrates for the first time the feasibility of using the natural cosmic-ray muon flux to generate continuous tomographic images of carbon dioxide in a storage site. The muon flux is attenuated to an extent dependent on, amongst other things, the density of the materials through which it passes. The density of supercritical carbon dioxide is only three quarters that of the brine in the reservoir that it displaces. The first realistic simulations indicate that changes as small as 0.4% in the storage site bulk density could be detected (equivalent to 7% of the porosity, in this specific case). The initial muon flux is effectively constant at the surface of the Earth. Sensitivity of the method would be decreased with increasing depth. However, sensitivity can be improved by emplacing a greater array of particle detectors at the base of the reservoir.

Coleman, Max↗

DOE OSTI2024

2019 Budget Request for the DOE Computational Science Graduate Fellowship (CSGF) Grant

The Department of Energy Computational Science Graduate Fellowship (DOE CSGF) is necessary to meet the continual challenging national workforce needs that arise as computational science and engineering problems continue to grow in scope and complexity. Computational science and engineering (CSE) is a multidisciplinary approach that uses scientific computing to solve practical problems methods and to supply technical tools across the scientific discovery spectrum. In particular, the DOE CSGF emphasizes high-performance computing (HPC) that enables CSE that advances science and engineering in directions important to the DOE and the economy in general. Over the past half-century, HPC has been an essential tool for DOE’s success. During this period, important missions, such as nuclear stockpile stewardship, have turned to HPC as an essential technology. Entire science disciplines, such as biology and cosmology, have been transformed through the augmentation of scientific observation via HPC. At government laboratories and in industry, DOE CSGF alumni are helping push traditional HPC boundaries while contributing to discoveries in high-energy physics, renewable energy, fusion-reactor design, additive manufacturing, nanomaterials for next-generation batteries and transistors, and turbine and advanced nuclear reactor modeling. In addition, HPC is used to address national health needs that will eventually point to cures both by helping cancer researchers manage and analyze huge troves of data, by simulating biological mechanisms, and by accelerating drug development — including continuing to rise to the challenge of pandemic-related research. A 2023 report from the ASCAC Subcommittee on American Competitiveness and Innovation to the ASCR office, “Can the United States Maintain Its Leadership in High-Performance Computing?” says of the Program, “The CSGF program provides a barometer for disciplines that will be of interest to future DOE computing.” An explosion in scientific and technological data has driven the need for increasingly sophisticated HPC to transform those data into scientific understanding. With access to more and more data and the proliferation of HPC, Machine Learning and Artificial Intelligence are experiencing a renaissance, complementing the now well-established use of computational simulation. Indeed, in its September 2020 subcommittee report on “AI/ML, Data Intensive Science and High-Performance Computing”, the DOE Advanced Scientific Computing Advisory Committee (ASCAC) explicitly called for a fellowship program to train computational and data scientists to tackle exascale and data-intensive computing challenges. This collaboration of empirical and theory-based modeling will increasingly inform federal policymakers whose decisions affect American society and future generations, and it requires highly skilled and intellectually agile computational scientists who can support the fast-moving DOE National Laboratory research environment. In fact, the DOE CSGF program has explicitly and consistently addressed this need.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Multimessenger signals of heavy axionlike particles in core-collapse supernovae: Two-dimensional simulations

Core-collapse supernovae are a useful laboratory to probe the nature of exotic particles. If axionlike particles (ALPs) are produced in supernovae, they can affect the transfer of energy and leave traces in observational signatures. In this work, we present results from two-dimensional supernova models including the effects of the production and the absorption of ALPs that couple with photons. It is found that the additional heating induced by ALPs can enhance the diagnostic energy of explosion, E diag . For example, for moderate ALP-photon coupling, we find explosion energies ~0.6×10 51 erg compared to our reference model without ALPs of ~0.4×10 51 erg in the first ~0.5 s postbounce explored in this work. Further, our findings indicate that when the coupling constant is sufficiently high, the neutrino luminosities and mean energies are decreased because of the additional cooling of the proto-neutron star via ALPs. The gravitational wave amplitude is also reduced because the mass accretion on the proto-neutron star is suppressed. Although the ALP-photon coupling can foster explodability, including enhancing the explosion energy closer to recent observations, more long-term simulations in three spatial dimensions are needed to draw robust conclusions.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Examining Infrasound Propagation at High Spatial Resolution Using a Nodal Seismic Array

Infrasound—acoustic waves in the atmosphere below 20 Hz—is a useful monitoring tool. Topography and atmospheric structure strongly control infrasound propagation, and at common source–receiver distances neither of these effects can be ignored when quantitative source constraints are sought. Detailed spatial measurements of the infrasound wavefield would inform propagation models and improve source estimates. However, the “large-N” deployment strategy now well-known in seismology has not yet been realized for infrasound studies. Here, we use the 900-node seismic array from the 2014 Imaging Magma Under St. Helens (iMUSH) experiment as a proxy for a large-N infrasound network, by leveraging acoustic–seismic coupled arrivals. The active-source component of iMUSH consisted of 23 shallowly buried explosions around Mount Saint Helens volcano; these explosions produced epicentral infrasound recorded on the nodes. We find that the bulk presence of ground-coupled infrasound on the nodes is controlled by wind noise and source–receiver distance, with observed arrivals for eight explosions. Explosions with the most extensive coupling produce complex spatial waveform patterns across the array. These patterns are related to both topographic and atmospheric propagation effects, as well as spatially variable site (coupling) effects. We compare our observations to simple topographic diffraction and high-resolution wind advection models, and full-wave numerical simulations. We find strong spatial correlations between (a) coupled arrival strength and modeled topographic obstruction and (b) coupled arrival time and along-path winds. Our seismoacoustic analyses and results are applicable to other existing and future nodal seismic data sets and can expand the utility of such deployments.

58 GEOSCIENCES↗

DOE OSTI2020

Observations and Modeling of the Onset of Fast Reconnection in the Solar Transition Region

Magnetic reconnection is a fundamental plasma process that plays a critical role not only in energy release in the solar atmosphere, but also in fusion, astrophysics, and other space plasma environments. One of the challenges in explaining solar observations in which reconnection is thought to play a critical role is to account for the transition of the dynamics from a slow quasi-continuous phase to a fast and impulsive energetic burst of much shorter duration. Despite the theoretical progress in identifying mechanisms that might lead to rapid onset, a lack of observations of this transition has left models poorly constrained. High-resolution spectroscopic observations from NASA's Interface Region Imaging Spectrograph now reveal tell-tale signatures of the abrupt transition of reconnection from a slow phase to a fast, impulsive phase during UV bursts or explosive events in the Sun's atmosphere. Our observations are consistent with numerical simulations of the plasmoid instability, and provide evidence for the onset of fast reconnection mediated by plasmoids and new opportunities for remote-sensing diagnostics of reconnection mechanisms on the Sun.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Modification of Jet Velocities in an Explosively Loaded Copper Target with a Conical Cavity

Here, in this work, the design and execution of an experiment with the goal of demonstrating control over the evolution of a copper jet is described. Simulations show that when using simple multi-material buffers placed between a copper target with a conical cavity and a cylinder of high-explosive, a variety of jetting behaviors occur based on material placement, including both jet velocity augmentation and mitigation. A parameter sweep was performed to determine optimal buffer designs in two configurations. Experiments using the optimal buffer designs verified the effectiveness of the buffers at altering jet velocities. Similar trends were shown between the experimental results and the modeling.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Predicted viscosity of liquid HMX up to 40 GPa

Viscous flow serves as a significant heating mechanism during the formation of hot spots, but the shear viscosity which determines this response is poorly characterized for most high explosives. Most recently, a model was proposed for the shear viscosity of liquid HMX (1,3,5,7-tetranitro-1,3,5,7-tetrazocane) that was fit to pressures reaching 5 GPa, but this work uncovered uncertainties in the viscosity at 0 GPa and remains untested at higher pressures. We use molecular dynamics (MD) simulations and the Green-Kubo formalism to predict the temperature- and pressure-dependent shear viscosity of HMX over the pressure interval 0 GPa≤P≤40 GPa. Reassessment of the viscosity at 0 GPa rules out several potential explanations for discrepancies between earlier reports; we attribute these differences to details of MD trajectory integration impacting molecular flexibility. The shear viscosity of HMX exhibits an Arrhenius temperature dependence at each pressure considered, with exponential prefactor and activation energy terms that are also strong functions of pressure. An analytic form for the viscosity is developed based on an extension of the well-known Andrade equation that simultaneously captures the temperature and pressure dependencies in the MD data up to 40 GPa. Comparison against a recently developed model for the viscosity of liquid RDX (1,3,5-trinitro-1,3,5-triazinane) shows that both materials exhibit similar functional dependencies with the viscosity of HMX being higher by roughly an order of magnitude at a given temperature-pressure state.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Radiation Belt Remediation: A Complex Engineered System (RBR-ACES) (Institutional Computing Report)

We have performed the simulation campaigns in support of LDRD-DR project Radiation Belt Remediation: A Complex Engineered System (RBR-ACES). This project involves modeling wave generation and wave propagation in plasma environment and studying the effect of waves on the distribution of high energy electrons with the focus on electrons appeared after a high-altitude nuclear explosion (HANE). One of the major goal of this research is strong validation of the numerical models with laboratory experiments and space-based experiments and observations.

42 ENGINEERING↗

DOE OSTI2020

Verification and Validation of High Explosive Reactive Burn Models Implemented in LANL's EAP and LAP Code Base (FY2020 L2 Milestone MRT 7129) [Slides]

Advanced reactive burn models enable phenomena to be modeled that aren’t possible with programmed burn. Programmed burn propagates a burn front at a prescribed speed from a prescribed initiation point. Reactive burn uses the hydro variables (pressure, temperature, etc.) to determine when, how rapidly, and to what extent a zone detonates. This enables a completely new set of problems to be simulated. Our goal in this milestone has been to improve the usability of reactive burn modes. Thus, the closure criteria are: 1. Perform code and solution verification of the reactive burn models using appropriate solutions and simplified HE setups. 2. Perform validation assessments using small-scale experiments. 3. Evaluate sensitivities and quantify uncertainties due to model form variations and mesh dependencies.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2020

PAGOSA Theory Manual

PAGOSA is a computational fluid dynamics program developed at LANL for the study of high-speed compressible flow and high-rate material deformation. PAGOSA is a three-dimensional Eulerian finite-difference code, solving problems with a wide variety of EOS, material strength, and explosive modeling options. This document presents the finite difference equations that are used in the PAGOSA continuum mechanics computer code. This program is especially intended to be used for the numerical simulation of the interactions of gases, fluids, and solids.

36 MATERIALS SCIENCE↗

DOE OSTI2021

LA-R43S6-L1 Postshot Report [Slides]

The Ranchero LA-R43S6-L1 test (formerly referred to as LA-43S-L1. The R specifically designates it is a Ranchero device and the 6 indicates a 6” high explosive charge diameter in anticipation of using larger diameters in the future.) was conducted on 3/8/17 with good success. The experiment was the first test of a “Swooped” Ranchero flux compression generator (FCG), and the load for the test was an aluminum imploding liner. In addition to the swoop, the stator was anodized to provide an insulating layer instead of one or more layers of polyethylene as had been the case for all earlier Ranchero tests. Using the Firing point TA-39-88 capacitor bank, 3.5 MA was delivered to the FCG for the initial magnetic field, and 36.4 MA were delivered to the load having an initial inductance of 2.5 nH. Implosion speeds over 1.1 cm/us were recorded, which exceeds previous LANL solid liner experimental results. The test was diagnosed with 18 PDV channels, 12 of which recorded liner implosion data, and the other 6 of which tracked the FCG armature during flux compression. These armature expansion data recorded during flux compression are the first of their kind, and it was previously unknown, due to unknown effects of the SF 6 in the flux compression volume, whether or not the expansion could be recorded using the PDV technique. Post shot 2D MHD calculations employed a complete external circuit model, and an improved flux diffusion model not available prior to the test. Results from these simulations show very good agreement with the experimental result. Four PDV channels recorded the liner implosion viewed radially outward from the center of the liner. All four of these probes recorded implosion velocities greater that 1 cm/µs, with the cylindrical center displaced by ~2 mm from actual center. Four PDV channels looked at +10° angles from the CMU wall, and four looked at -10° angles. A glide plane interaction is shown moving toward the center of the liner in MHD calculations, and PDV probes provide confirmation. The high explosive (HE) in the LA-R43S6-L1 test was PBX 9501 which had to be glued together in many pieces, and the test was preceded by a camera test to verify that the PBX 9501 could be assembled with acceptable tolerance in glue joints to prevent severing the armature during expansion. The camera test verified an acceptable armature performance, and results are given in complete detail in a post shot report LA-UR-19-20124, and summarized here. This report provides complete detail of the considerable body of data obtained on the test and in the post shot calculations. It is prepared in Power Point for ease of preparation and future review. Shot documentation available in the LANL on-line library are included as references, and non-referenceable documents will be cited and stored in an LA- R43S6-L1 post shot folder stored on an M-6 shared drive. Fabrication drawings are also maintained in an M-6 shared drive and paper files are available from M-6 personnel. This report will be maintained as a PowerPoint document on the shared drive, as well, since included movies will play and graphs from Excel files retain information in the PowerPoint versions. PDF versions are required for clearance and are not to large to send by e-mail.

42 ENGINEERING↗

NASA NTRS1994

The delayed-detonation model of Type Ia supernovae. 2: The detonation phase

The investigation, by use of two-dimensional numerical hydrodynamics simulations, of the 'delayed detonation' mechanism of Khokhlov for the explosion of Type Ia supernovae is continued. Previously we found that the deflagration is insufficient to unbind the star. Expansion shuts off the flame; much of this small production of iron group nuclei occurs at lower densities, which reduces the electron-capture problem. Because the degenerate star has an adiabatic exponent only slightly above 4/3, the energy released by deflagration drives a pulsation of large amplitude. During the first expansion phase, adiabatic cooling shuts off the burning, and a Rayleigh-Taylor instability then gives mixing of high-entropy ashes with low-entropy fuel. During the first contraction phase, compressional heating reignites the material. The burning was allowed to develop into a detonation in these nonspherical models. The detonation grows toward spherical symmetry at late times. At these densities (rho approx. 10(exp 7) to 10(exp 8) g cm(exp -3)), either Ni-56 or nuclei of the Si-Ca group are the dominant products of the burning. The bulk yields are sensitive to the density of the star when the transition to detonation occurs. The relevance of the abundances, velocities, mixing, and total energy release to the theory and interpretation of Type Ia supernovae is discussed.

Arnett, David↗

DOE OSTI2023

Using limited neural networks to assess relative mechanistic influence on shock heating in granular solids

The rapid compaction of granular media results in localized heating that can induce chemical reactions, phase transformations, and melting. However, there are numerous mechanisms in play that can be dependent on a variety of microstructural features. Machine learning techniques such as neural networks offer a ubiquitous method to develop models for physical processes. Limiting what kind of microstructural information is used as an input and assessing normalized changes in network error, the relative importance of different mechanisms can be inferred. Here we utilize binned, initial density information as network inputs to predict local shock heating in a granular high explosive trained from large-scale molecular dynamics simulations. In this study, the spatial extent of the density field used in the network is altered to assess the importance and relevant length scales of the physical mechanisms in play, where different microstructural features result in different predictive capabilities.

36 MATERIALS SCIENCE↗

NASA NTRS1993

INPIStron switched pulsed power for dense plasma pinches

The inverse plasma switch INPIStron was employed for 10kJ/40kV capacitor bank discharge system to produce focused dense plasmas in hypocycloidal-pinch (HCP) devices. A single unit and an array of multiple HCP's were coupled as the load of the pulsed power circuit. The geometry and switching plasma dynamics were found advantageous and convenient for commutating the large current pulse from the low impedance transmission line to the low impedance plasma load. The pulse power system with a single unit HCP, the system A, was used for production of high temperature plasma focus and its diagnostics. The radially running down plasma dynamics, revealed in image converter photographs, could be simulated by a simple snow-plow model with a correction for plasma resistivity. The system B with an array of 8-HCP units which forms a long coaxial discharge chamber was used for pumping a Ti-sapphire laser. The intense UV emission from the plasma was frequency shifted with dye-solution jacket to match the absorption band of the Ti crystal laser near 500 nm. An untuned laser pulse energy of 0.6 J/pulse was obtained for 6.4 kJ/40 kV discharge, or near 103 times of the explosion limit of conventional flash lamps. For both systems the advantages of the INPIStron were well demonstrated: a single unit is sufficient for a large current (greater than 50 kA) without increasing the system impedance, highly reliable and long life operation and implied scalability for the high power ranges above I(sub peak) = 1 MA and V(sub hold) = 100 kV.

Han, Kwang S.↗

DOE OSTI2026

From atomistic models to machine learning: Predictive design of nanocarbons under extreme conditions

The formation of technologically valuable nanocarbon structures under extreme conditions, such as those produced during high-explosive detonations, remains poorly understood but holds significant potential for the development of controlled synthesis pathways. While detonation shockwaves provide the high-pressure, high-temperature environment required for nanodiamond formation, subsequent cooling and decompression dictate whether the diamond phase is preserved or transformed into other nanocarbon structures. Here, in this study, we employ GPU-accelerated reactive molecular dynamics (ReaxFF) simulations to investigate the graphitization and structural remodeling of detonation nanodiamond under nonlinear quench and pressure-release trajectories. We further investigate how the initial nanodiamond morphology; cuboctahedral, octahedral, or hexagonal prism influences the resulting transformation products. Evolution of nanostructure, allotrope (via simulated x-ray diffraction), carbon hybridization, and ring statistics are tracked during a two-stage quench from 5000 K to 60 GPa. Rapid cooling combined with slow decompression optimizes cubic diamond retention, whereas slow cooling with rapid pressure release promotes surface-to-core graphitization, producing concentric sp 2 -hybridized layers and hollowed inner shells. Octahedral nanodiamonds evolve into carbon nano-onions, initially forming bucky diamonds that progressively transform into fully sp 2 -hybridized structures, while hexagonal prisms preferentially form parallel-stacked graphite layers resembling carbon dots. Transient hexagonal diamond (lonsdaleite) emerges as an interfacial phase, suggesting potential reversibility in the shock-induced graphite-to-diamond transformation pathway transformation route. To extend predictive capabilities, we trained machine learning (ML) regressors on over 10 5 node-hours of molecular dynamics (MD) trajectories. A multilayer perceptron (MLP) model reliably predicts the number of graphitized layers from temperature–pressure trajectories with a coefficient of determination (R 2 ) exceeding 0.90. This high predictive fidelity enables efficient, high-throughput mapping of the synthesis parameter space for optimized graphitization outcomes. Collectively, morphological control combined with optimized quench–decompression conditions promote the selective synthesis of nanocarbon allotropes. This work establishes a data-driven framework for the rational, a priori design of carbon nanomaterials for applications in energy storage, sensing, and biomedicine.

Detonation nanodiamond remodeling↗

DOE OSTI2025

Influence of background sources and topographic resolution in the Weather Research and Forecasting Model on xenon plume characteristics at monitoring stations

For many atmospheric monitoring applications, networks of measurement sites—such as the radionuclide stations of the International Monitoring System—can be sparse. With measurement locations potentially hundreds to thousands of kilometers from a release it is important to quantify the effects of physical processes on transport and dispersion of plumes between source and measurement locations. This study addresses the effects of background sources and topography resolution near the release location of radionuclides. We use the Weather Research and Forecasting (WRF) model with inline chemistry to investigate (1) how an additional, time-varying source of 133 Xe, such as an operational medical isotope production facility, contributes to activity concentration measurements at monitoring sites, and (2) how complex topography influences on atmospheric conditions near emission sources impact plume concentrations at varying distances from the source. Two 133 Xe emission sources, including (1) a high flux rate of short duration representing an explosive event, and (2) a variable and continuous background source, are simulated. The continuous background source contributes significantly to total 133 Xe concentrations at several monitoring stations. Further, a WRF simulation at 9 km horizontal resolution is compared with a nested grid simulation, where the innermost domain has a resolution of 1 km. Increased topographic resolution leads to an improved representation of plume responses to local winds, with topographic influences greatest at locations closest to the sources. Differences between the two domain resolutions decrease at greater distances from the sources, as plumes have time to spread and mix and are influenced by synoptic scale circulation patterns that are represented similarly in both simulations.

54 ENVIRONMENTAL SCIENCES↗