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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

A&L Annual Report: Kapton Strength

Exploding Foil Initiator (EFI) systems function by launching a polymer flyer (often referred to as a slapper) at a high explosive (HE) pellet, which is intended to shock-initiate the HE. Flyer characteristics (e.g., shape, planarity, etc.) are extremely important in this respect, governing their ability to initiate the HE. Polymer models currently used in these systems are largely unvalidated, potentially compromising the integrity of magneto-hydrodynamic (MHD) predictions of EFI function. An improved EFI MHD modelling capability is expected to: (1) expedite optimization of EFI-based initiation system design, (2) enable consideration of EFI-related aging and corresponding lifetime predictions, and (3) potentially minimize the number of costly experiments required to certify EFI designs. To address this knowledge gap, several years ago we began a computational project to develop a higher-fidelity model for Kapton, a Polyimide copolymer most commonly employed as the flyer material in EFI devices.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Extemporaneous Mechanochemistry: Shock-Wave-Induced Ultrafast Chemical Reactions Due to Intramolecular Strain Energy

We report regions of energy localization referred to as hotspots are known to govern shock initiation and the run-to-detonation in energetic materials. Mounting computational evidence points to accelerated chemistry in hotspots from large intramolecular strains induced via the interactions between the shock wave and microstructure. However, definite evidence mapping intramolecular strain to accelerated or altered chemical reactions has so far been elusive. From a large-scale reactive molecular dynamics simulation of the energetic material 1,3,5-triamino-2,4,6-trinitrobenzene, we map decomposition kinetics to molecular temperature and intramolecular strain energy prior to reaction. Both temperature and intramolecular strain are shown to accelerate chemical kinetics. A detailed analysis of the atomistic trajectory shows that intramolecular strain can induce a mechanochemical alteration of decomposition mechanisms. The results in this paper could inform continuum-level chemistry models to account for a wide range of mechanochemical effects.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Anisotropic strength behavior of single-crystal TATB

High-rate strength behavior plays an important role in the shock initiation of high explosives, with plastic deformation serving to localize heat into hot spots and as a mechanochemical means to enhance reactivity. Recent simulations predict that detonation-like shocks produce highly reactive nanoscale shear bands in the layered crystalline explosive TATB (1,3,5-triamino-2,4,6-trinitrobenzene), but the thresholds leading to this response are poorly understood. We utilize molecular dynamics to simulate the high-rate compressive stress–strain response of TATB, with a focus on understanding flow behavior. Here, the dependence of strength on pressure and loading axis (crystal orientation) is explored. The deformation mechanisms fall broadly into two categories, with compression along crystal layers activating a buckling/twinning mode and compression normal to the layers producing nanoscale shear bands. Despite the complexity of the underlying mechanisms, the crystal exhibits relatively straightforward stress–strain curves. Most of the crystal orientations studied show rapid strain softening following the onset of yielding, which settles to a steady flow state. Trajectories are analyzed using five metrics for local states and structural order, but most of these metrics yield similar distributions for these deformation mechanisms. On the other hand, a recently proposed measure of intramolecular strain energy is found to most cleanly distinguish between these mechanisms, while also providing a plausible connection with mechanochemically accelerated decomposition kinetics. Localization of intramolecular strain energy is found to depend strongly on crystal orientation and pressure.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Hybrid interferometric diagnostic for the refractive index measurement across nearly discrete shock waves

The measurement of high temperature gas properties is key for characterizing high speed flows. Nearly discrete changes in density across shock waves, in particular, are difficult to resolve through traditional fringe-counting interferometric methods. Existing techniques for estimating large fringe jumps are either resolution limited or require specialized window configurations. In this Letter, we describe a unique hybrid interferometric technique that combines narrowband fringes for high resolution and broadband fringes as an absolute reference to measure changes in refractive index with a resolution of up to 7 × 10 −8 across nearly discrete index changes of up to 1.5 × 10 −4 . By capturing fringes with an ultrahigh-speed camera, the refractive index changes across discrete shock fronts can be estimated inside a shock tube with high accuracy and time resolution. First, a novel hybrid calibration method for tracking finite fringes is discussed. Next, this technique is used to measure the post-initial-shock refractive indices for Mach 2.7 to 4.2 flows (pressures from 90.4 to 228.4 kPa). Results are then compared with theoretical values showing agreement within 2%.

Wang, Gwendolyn T. (ORCID:000000016271893X)↗
DOE OSTI2025

Sample glue layer investigation and mitigation for laser induced prompt impulse experiments

Understanding longer timescale material reactions under dynamic stress loading is critical for applications in materials engineering, shock physics, and planetary science. Prompt impulse experiments generate lower pressures since the ablator—the material first removed by the laser—is thicker and farther from the diagnostic plane, capturing aggregate material responses from the initial shock wave, rarefaction waves, and later time effects. This complexity demands thorough material characterization and simulation support. Since traditional sample construction is specific to supported shock experiments, designing prompt impulse experiments requires reconsideration around target design and sample engineering. Here, we present sample preparation techniques, experimental investigations, and theoretical simulations to investigate glue layer impacts, aiming to standardize samples for consistent data at lower laser fluences. We find that glue layers <30 μm have a minimal impact on peak velocity and pulse shape. The peak velocity scales linearly with glue layer thickness until a glue layer of 75 μm. For glue layers >75 μm, the peak velocity no longer scales with thickness; however, the pulse shape continues to degrade as described by simulations.

Lasers↗
DOE OSTI2020

Generation of shock trains in free liquid jets with a nanosecond green laser

Shock wave trains in liquid jets were previously generated only by ablation with femtosecond x-ray lasers. Here we show that shock trains in water microjets can be also generated using nanosecond green laser pulses with 1- to 10-mJ energy. Furthermore, the ablation of 15-, 20-, 30-, and 70-μm water microjets opened a gap in the jets and launched an initial shock wave. Fully developed shock trains were observed in the 30- and 70-μm jets up to 250-ns delays, and these trains were also transmitted inside the nozzles. A few tens of nanoseconds after the pulse, the shock dynamics and its pressure became similar to the ones generated by x-ray lasers, with a more rapid pressure decay in thinner jets. At time delays exceeding 100 ns in the 30-μm jets, the leading shock pressure stabilized to an approximately constant pressure of 40 MPa. The energy density deposited in the jets was estimated at 30 MJ/cm 3 by comparing the jet gaps in the green and x-ray laser experiments, and matched previous estimates for optical ablation in water. Here, the pressure decay in the 30-μm jets was modeled based on the pressure decay observed in x-ray laser experiments.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

High Explosive Ignition through Chemically Activated Nanoscale Shear Bands

Shock initiation and detonation of high explosives is considered to be controlled through hot spots, which are local regions of elevated temperature that accelerate chemical reactions. Using classical molecular dynamics, we predict the formation of nanoscale shear bands through plastic failure in shocked TATB high explosive crystal. By scale-bridging with quantum-based molecular dynamics, we show that shear bands exhibit lower reaction barriers. While shear bands quickly cool,they remain chemically activated and support increased reaction rates without the local heating typically evoked by the hot spot paradigm. We describe this phenomenon as chemical activation through shear banding

Chemistry - Inorganic↗
DOE OSTI2023

Compressible pairwise interaction extended point-particle model for force prediction of shock-particle bed interaction

We propose a pairwise influence framework for the complex unsteady compressible particle-laden flow problem by accounting for the scattered hydrodynamic waves emitting from neighboring particles in a Euler-Lagrange simulation. It has been observed from particle-resolved (PR) simulations of randomly dispersed particle beds under a loading shock that the compressible pseudoturbulence dominates the flow system even after the primary shock has passed, which causes fluctuations observed in the forces experienced by the particle. Moreover, the fact that each particle exists in the vicinity of a random arrangement of other particles modifies the time history of the drag force experienced by each particle during and after the passage of the shock. First, the scattering flow field due to an incoming shock interacting with a single sphere is constructed using an analysis of the flow in the acoustic limit. Then we examine the validity of the compressible Maxey-Riley-Gatignol force model by comparing the force prediction against a PR simulation of two interacting particles for various particle arrangements and incoming shock strength. Subsequently, the neighboring influences are stored as a library of maps that can be used readily in the calculation of the perturbation force. Lastly, the pairwise interaction assumption is evaluated by comparing the force predicted with the model with PR simulations of a randomly packed particle bed of 10% volume fraction for both water and air as the fluid medium for an incoming shock Mach number 1.22. With a considerably lower cost for the implementation of the model compared to PR simulations, it is verified that the model is reasonably accurate in pinpointing particles whose peak force is significantly larger or smaller than the mean drag but also to capture the prolonged fluctuations after the initial shock.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Femtosecond diffraction studies of the sodium chloride phase diagram under laser shock compression

The phase diagram of sodium chloride (NaCl) under laser shock compression has been studied at Linac Coherent Light Source (LCLS) at the x-ray free-electron laser facility. Both solid–solid (B1 → B2) and solid–liquid (B2 → liquid) transitions have been observed along the Hugoniot over nanosecond time scales. By combining structural measurements through in situ x-ray diffraction, pressure determination through velocimetry, and a thermal equation-of-state, the shock-compressed data are used to constrain the phase diagram of NaCl. Transformation into the B2 phase is found to occur at 28(2) GPa, and B2–liquid coexistence is observed between 54(4) and 66(6) GPa, with near full melt at 66(6) GPa. Late-time pressure release from an initial shocked B2-state results in a B2 → B1 back transformation. Our results show agreement with previous static compression data, suggesting that the time scale for melting is very rapid and that equilibrium states in NaCl are being accessed over nanosecond time scales. Finally, a multiphase equation-of-state description of NaCl incorporated into a one-dimensional hydrocode is used to interpret pressure and temperature evolution over these rapid time scales.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Development and modeling for a small-scale, rapidly heated high explosives initiation time (HEIT) experiment

Most small-scale assessments of explosive sensitivity, including the popular drop-weight impact test, convolute thermal and mechanical phenomena to the extent that it has been extremely challenging to decipher how an explosive ignites and propagates reactions. For instance, an impact generates heat through a range of dissipation mechanisms, which can in turn, depending on the reaction rates of the explosive, lead to chemical decomposition. To deconvolute the various contributions to the sub-shock initiation and propagation of explosive reactions, we describe the development and modeling of the High Explosives Initiation Time (HEIT) test - a new, small-scale, high-throughput experiment designed to rapidly heat milligram quantities of energetic materials confined within small diameter steel needles. Specifically, we have modeled and designed a 250 joule pulsed power system capable of rapidly delivering electrical current to the needles, resulting in rapid heat delivery to the sample. In conclusion, the energy deposition rate into the sample is controlled by different transmission line topologies. Modeling in COMSOL is performed to understand the energy required to heat up the explosive sample.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Observations on the deformation of metal microspheres in shock-driven polymer flows

We report that solid particles can be fragmented by a fast-moving fluid if their velocity difference is great enough, such as during the atmospheric entry of meteoroids or the shock compression of engineered particulate composites. The extent of particle deformation and breakup in such systems is poorly understood because the necessary extreme conditions make observation difficult and data scarce. To meet this need, experiments combining ultrafast synchrotron-based radiography with plate impact loading were performed at the dynamic compression sector at the advanced photon source. Metal microspheres of several densities and strengths (Au, Ta, and W) were placed inside a polymer matrix. A planar shock wave was then produced in the polymer by the impact of a gun-launched flyer plate. X-ray images of the resulting flow were collected at ~150ns intervals. These images document the progression of particle deformation across a range of flow conditions and particle materials. They show that the extent of deformation is sensitive to the ratio of drag stress to particle strength. The deforming particle's shape is determined by the initial shock–particle interaction, fluid stagnation pressure, and vorticity, each acting on its own timescale. A set of scaling relationships is presented to capture these observations and enable comparison with prior hydrodynamic data. The result is a framework for predicting the conditions under which strong particles are severely deformed by a shock-driven flow.

36 MATERIALS SCIENCE↗
DOE OSTI2020

ZND Verification Tests for Reactive Burn Models in FLAG

The ZND theory, named after Zeldovich, von Neumann, and Doering, provides a simple model for one-dimensional ideal steady-state detonation. It assumes that the detonation wave front starts with a shock that is a discontinuous jump and is followed by a finite-length reaction zone. Reactive burn (also called reactive flow) models are based on ZND theory, as they model the shock initiation and detonation process with a finite reaction rate. The ZND wave propagation test is essentially the only available test case where an analytic solution exists for verification of reactive burn models in numerical codes. However, there are extensions and variants of the ZND test that have been devised for verification of multidimensional flows. The objective of this work is to provide verification of the reactive burn models currently implemented in the Lagrangian hydrocode FLAG and investigate the influence of mesh resolution, artificial viscosity models, and the Arbitrary Lagrangian-Eulerian (ALE) Euler relaxer on the simulation results. The burn models of interest are the Wescott-Stewart-Davis (WSD) model, the Scaled Uniform Reactive Flow (SURF) model (specifically with the SURFplus model extension), and the Arrhenius shock temperature state dependent WSD (AWSD) model. Previously, Ralph Menikoff has used ZND tests for verification of the SURF and SURFplus models in the Eulerian hydrocode xRAGE. The ZND tests here are somewhat different than the approach by Menikoff. In particular, we use a piston-driven ZND detonation wave (via a prescribed constant velocity boundary condition) in a Lagrangian framework whereas Menikoff had a ZND wave followed by a invariant rarefaction wave. The xRAGE simulations were carried out on uniform grids and adaptive mesh refinement (AMR) grids. Although AMR was recently implemented in FLAG and now fully functional for 2D simulations, it will not be evaluated with ZND tests at this time. Some work has been done previously for validating the reactive burn models in FLAG. For example, the validation studies of SURF with shock-to-detonation (SDT) tests, cylinder tests, and gap-stick tests. Further validation of the AWSD, WSD, and SURF models is described in for SDT, multi-shock, cylinder, and corner-turning tests. Recently, a large parameter study with approximately twenty SDT tests was performed to validate the AWSD, WSD, SURF, and SURFplus models while also investigating mesh resolution and artificial viscosity settings. To the best of our knowledge, the current work represents the first documented verification of these burn models in FLAG. The reader should note that many of the tables and figures in this report use units of cm/g/µs, which are the default units for FLAG. However, some lengths and velocities are expressed in µm and mm/µs, respectively, which are typical units for detonation analyses.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2025

Experimental Pathways for Detecting Double Superionicity in Planetary Ices

The ice giant planets Uranus and Neptune are assumed to contain large amounts of planetary ices such as water, methane, and ammonia. The properties of mixtures of such ices at the extreme pressures and temperatures of planetary interiors are not yet well understood. Ab initio computer simulations have predicted that a number of ices exhibit a hydrogen superionic state and a doubly superionic state. Since the latter state has not yet been generated with experiments, we outline here two possible pathways for reaching and detecting such a state with dynamic compression experiments. Here, we suggest X-ray diffraction as the principal tool for detecting when the material becomes doubly superionic and the sublattice of one of the heavy nuclei melts. That would require a temperature of ~3500 K and pressures greater than ~200 GPa for H 3 NO 4 , which we use as an example material here. Such conditions can be reached with experiments that employ an initial shock that is followed by a ramp compression wave. Alternatively, one may use triple-shock compression because a single shock does not yield sufficiently high densities.

Neptune↗
DOE OSTI2022

A Bayesian Deep Learning Approach to Near-Term Climate Prediction

Since model bias and associated initialization shock are serious shortcomings that reduce prediction skills in state-of-the-art decadal climate prediction efforts, we pursue a complementary machine-learning-based approach to climate prediction. The example problem setting we consider consists of predicting natural variability of the North Atlantic sea surface temperature on the interannual timescale in the pre-industrial control simulation of the Community Earth System Model. While previous works have considered the use of recurrent networks such as convolutional LSTMs and reservoir computing networks in this and other similar problem settings, we currently focus on the use of feedforward convolutional networks. In particular, we find that a feedforward convolutional network with a Densenet architecture is able to outperform a convolutional LSTM in terms of predictive skill. Next, we go on to consider a probabilistic formulation of the same network based on Stein variational gradient descent and find that in addition to providing useful measures of predictive uncertainty, the probabilistic (Bayesian) version improves on its deterministic counterpart in terms of predictive skill. Finally, we characterize the reliability of the ensemble of machine learning models obtained in the probabilistic setting by using analysis tools developed in the context of ensemble numerical weather prediction.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Ultrafast spectroscopic studies of vibrational energy transfer in energetic materials

Shock-induced detonation is a key property of energetic materials (EM) that remains empirically understood. One proposed mechanism of shock-initiation in EM is “phonon up-pumping” to initiate chemical reactions, where excitation of lattice phonon modes rapidly transfers energy into intramolecular vibrations, ultimately resulting in the breaking of chemical bonds. We are developing novel ultrafast laser spectroscopy techniques to study vibrational energy transfer from phonon modes to intramolecular vibrations (phonon up-pumping), as well as competing energy transfer pathways from intramolecular vibrations to phonon modes (vibrational cooling). Through combinations of plasma- generated supercontinuum infrared, tunable near- and mid-infrared, and terahertz pulses in pump-probe spectroscopy, supplemented with ab inito simulations, we can explore the energy transfer processes on a sub-picosecond time scale to elucidate vibrational energy transfer pathways and lifetimes in EM. In this work, we highlight recent progress, including the spectral and temporal characteristics of the infrared and THz sources as well as preliminary results on select EM.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A reactive flow model for the 3,3'-diamino-4,4'-azoxyfurazan based plastic bonded explosive (PBX 9701)

Here, this paper describes the calibration of the Arrhenius Wescott–Stewart–Davis (AWSD) reactive flow model for the recently developed high explosive PBX 9701, which consists of 97% 3,3'-diamino-4,4'-azoxyfurazan (DAAF) and 3% FK-800 binder by weight. DAAF-based explosive formulations have several desirable qualities as they are relatively insensitive to non-shock insults but have higher performance than triaminotrinitrobenzene based formulations. Equations of state for the explosive reactants and products are calibrated using a combination of existing and new experimental data and theoretical calculations. The AWSD rate law calibration utilizes both one-dimensional shock-to-detonation and multidimensional rate stick experiments to capture the shock initiation and propagating detonation regimes. Validation of the calibrated model is demonstrated through comparison with recent gas-gun experiments.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2022

Toward a machine-guided approach to energetic material discovery

In this article, we trained a machine learning (ML) model to connect microstructural details of an energetic material formulation to its performance for the purpose of guiding the discovery of new explosive formulations. Our hypothesis was that the algorithm would robustly learn the training data and produce an accurate surrogate model. Specifically, the algorithm learned the relationship between details of the void size distribution (VSD), initiating shock pressure, and the energetic material performance. We used realistic constraints on the VSD and a range of cases were ingested by a physically informed reactive flow model working within a hydrodynamic solver running on high-performance computing resources. The ML algorithm produced a surrogate model that accurately predicted known test points around the parameter space. In addition to the utility of the model and the process used for its development, we noted interesting comparisons between what we, the authors—subject matter experts, would heuristically conclude from the training data and the surrogate model predictions. We detected nuanced details that were missed by the surrogate model; however, these details are not important to an energetic material formulator. We concluded that the algorithm did indeed robustly learn the training data and produce an accurate surrogate model. We further concluded that the surrogate model is a powerful tool to guide the formulator in the absence of subject matter experts and limited-access computing resources.

42 ENGINEERING↗
DOE OSTI2022

Modeling atomically mixed graded density impactors

Graded density impactors (GDIs) are multi-material composite impactors used in gas gun experiments to tailor the drive conditions imparted to a sample test material. Previous graded density impactors generally rely on thin, but discrete, layers of different materials. The thinner and the greater number of layers will result in smoother compression. Taken to the limit of very thin layers would be pure material 1 at one surface, such as the front surface of an impactor, smoothly transitioning at the atomic scale to pure material 2 on the back surface. Such an impactor can initially shock, then smoothly compresses a material during a dynamic experiment. This type of experiment can serve to explore a larger region of thermodynamic space than a single or even multi-shock experiments. An overview of how graded density impactors are made is reviewed and sample results are given. Additionally, a strategy for modeling these kinds of impactors is presented. The length scales of constituent mixing are given from the experimental build through electrochemical-deposition. Equation of state models for pure constituents and their subsequent mixtures are presented. It is demonstrated that the time scales for pressure and temperature equilibration, for atomically mixed GDIs, are short enough to be a justifiable closure for the resulting multiphase flow. Furthermore, we present simulation results of dynamic shock followed by a ramp compression, utilizing a silver/gold graded density impactor, onto a tantalum sample.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗