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At least 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
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 OSTI2023

Novel materials irradiation and pre-characterization plans for high-power targetry applications

The multi-megawatt proton beams that will be employed at future accelerator complexes introduce many new challenges for next-generation targetry systems, primarily due to the increased levels of beam-induced radiation damage combined with thermal shock effects during a beam pulse. Novel material classes, such as high-entropy alloys and electro-spun nanofibers are currently being investigated as materials that will be more tolerant of these effects in high beam power applications. Low-energy ion irradiation will be used for pre-screening and down selecting candidate novel materials prior to prototypic high-energy irradiation studies. Specific nano and micro-scale characterization techniques will be used to evaluate the radiation damage and thermal shock resistance of the new materials. Irradiation induced lattice spacing alteration and defect concentrations, as well as mechanical and thermal properties of the novel materials will be measured and compared to those of conventional targetry materials. This poster will detail plans for initial low-energy ion irradiation tests, and the post-irradiation examination techniques that will be used to develop and screen these novel target materials.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Shock-driven dispersal of a corrugated finite-thickness particle layer

A research area emerging in the multiphase flow community is the study of shock-driven multiphase instability (SDMI), a gas–particle analog of the traditional fluid-fluid Richtmyer–Meshkov instability (RMI). In this work, we study the interaction of planar air shocks with corrugated glass particle curtains through the use of numerical simulations with an Eulerian–Lagrangian approach. One objective of this study is to compare the simulated particle curtains to a comparable set of shock tube experiments performed to analyze traditional RMI of a gas curtain. The simulations are set to match the experimental shock Mach numbers and perturbation wavelengths (3.6 and 7.2 mm) while also matching the Atwood number of the experiments to the multiphase Atwood number of the simulations. Varying particle diameters are tested in the simulations to explore the impact of particle diameter on the evolution of the particle curtain. This simulation setup allows for a one-to-one comparison between RMI and SDMI under comparable conditions while also allowing for a separate study into the validity of the use of the multiphase Atwood number to compare the single-phase and multiphase instabilities. In particular, we show that the comparison depends on the diameter of the particles (thus, dependent on the Stokes number of the flow). A second objective of this study is to analyze the effect of the initial particle volume fraction on the evolution of the curtain and the behavior of the instability. This is done through analyzing the effect of the multiphase terms of the vorticity evolution equation on the vorticity deposition in SDMI. Also discussed is the effect of the particle diameter on the multiphase generation terms as well as in the baroclinic vorticity generation term in SDMI as the shock passes over the curtain.

42 ENGINEERING↗
DOE OSTI2023

Modification of Richtmyer–Meshkov instabilities via layered explosive charge design

In this numerical study, we investigate the effects of layered high explosive (HE) charge design on Richtmyer–Meshkov instability (RMI) in metal plates with sinusoidal surface features. The detonation wave from the HE induces a shock in the metal target that subsequently interacts with the surface features; this results in vortex formation and ultimately RMI. Here, we seek to modify RMI by altering the detonation wave characteristics. The modification is investigated in a twofold manner: first, by varying the initial design of the unconfined surface of the target and second, by varying the charge design and composition. Within a limited scope of this design space, a wide variety of behaviors related to RMI growth are observed. Mechanistic actions, including exaggerated front curvature, behind these modifications are proposed. Charge designs, which modify RMI the most for a select target design, are then presented.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2024

Nonplanar effects in simulations of laser-driven ejecta microjet experiments

Recent experiments of laser-driven ejecta microjets performed at OMEGA 60 reveal tortuous jets whereby the jets appear to deviate from their initial trajectory as they travel in vacuum. To understand these data, we perform two dimensional numerical simulations, considering different target thicknesses, pressures, and models of the drive conditions. In particular, modeling the finite laser spot size appears essential in reproducing qualitatively the non-planar shock observed in the experiment. Simulations capture jet deflection by accounting for a slight misalignment of the laser pointing with respect to the groove axis along with spatial variation of the laser pulse intensity. The principal physical mechanism appears to be that lateral momentum is imparted by release waves arising from the non-planar drive. The induced off-axis velocity is small in comparison to the jet axial velocity but integrates into a pronounced deflection over the course of the experiment. The analysis of jet axial and lateral mass distributions is found to be reproduced reasonably by the simulations. Simulated radiographs are in qualitative agreement with the experiments, though their differences point to potential shortcomings in modeling strictly three-dimensional experiments using two-dimensional hydrodynamic simulations. The simple analysis is able to explain part of the observed discrepancy in simulated vs experimental jet masses.

42 ENGINEERING↗
DOE OSTI2023

CO Laser Absorption Measurements During Syngas Combustion at High Pressure

Abstract Syngas is a desirable fuel for combustion in the Allam-Fetvedt cycle, which involves combustion under supercritical-CO2 conditions. While some work has been conducted in collecting ignition delay times (IDT) at the extreme pressures required by these systems, significant model deficiencies remain. Additionally, considerable barriers in terms of nonideal gas dynamic effects have been shown for these experiments in shock tubes. Further investigation into the fundamental combustion kinetics of H2/CO/CO2 mixtures is required. Time-resolved speciation measurements for target species have been shown to better aid in improving the understanding of underlying chemical kinetics than global ignition delay time measurements. Therefore, laser absorption measurements of CO were measured behind reflected shock waves during combustion of syngas at 5 and 10 bar and temperatures between 1080 and 2100 K. The mixtures investigated utilized H2-to-CO ratios of 1:1 and 1:4, respectively, each at stoichiometric conditions, allowing for discussions of the effect of initial fuel composition. A ratio of fuel to CO2 of 1:2 was also utilized to represent commercially available syngas. The mixtures were diluted in helium and argon (20% He, 76.5% Ar) to minimize thermal effects and to expedite CO thermal relaxation during the experiment. The resulting CO time histories were then compared to modern chemical kinetics mechanisms, and disagreement is seen for this system, which is assumed to be fairly well known. This study elucidates particular chemistry that needs improvement in moving toward a better understanding of syngas combustion at elevated pressures.

Engineering↗
DOE OSTI2025

Shock-induced bubble jets: a dual perspective of bubble collapse and interfacial instability theory

Interactions between shock waves and gas bubbles in a liquid can lead to bubble collapse and high-speed liquid jet formation, relevant to biomedical applications such as shock wave lithotripsy and targeted drug delivery. This study reveals a complex interplay between acceleration-induced instabilities that drive jet formation and radial accelerations causing overall bubble collapse under shock wave pressure. Using high-speed synchrotron X-ray phase contrast imaging, the dynamics of micrometre-sized air bubbles interacting with laser-induced underwater shock waves are visualised. These images offer full optical access to phase discontinuities along the X-ray path, including jet formation, its propagation inside the bubble, and penetration through the distal side. Jet formation from laser-induced shock waves is suggested to be an acceleration-driven process. A model predicting jet speed based on the perturbation growth rate of a single-mode Richtmyer–Meshkov instability shows good agreement with experimental data, despite uncertainties in the jet-driving mechanisms. The jet initially follows a linear growth phase, transitioning into a nonlinear regime as it evolves. To capture this transition, a heuristic model bridging the linear and nonlinear growth phases is introduced, also approximating jet shape as a single-mode instability, again matching experimental observations. Upon piercing the distal bubble surface, jets can entrain gas and form a toroidal secondary bubble. Linear scaling laws are identified for the pinch-off time and volume of the ejected bubble relative to the jet’s Weber number, characterising the balance of inertia and surface tension. At low speeds, jets destabilise due to capillary effects, resulting in ligament pinch-off.

Drops and Bubbles: Bubble dynamics↗
DOE OSTI2022

Modeling Photolytic Decomposition of Energetically Functionalized Dodecanes

The photolytic stability of explosives and energetic functional groups is of importance for those who regularly handle or are exposed to explosives in typical environmental conditions. This study models the photolytic degradation of dodecane substituted with various energetic functional groups: azide, nitro, nitrate ester, and nitramine. For the studied molecules, it was found that excitons localize on the energetic functional group, no matter where they were initially formed, and thus, the predominant degradation pathway involves the degradation of the energetic functional group. The relative trends for both 4 and 8 eV excitation energies followed with what is expected from the relative stability of the energetic functional groups to thermal and sub-shock degradation. The one notable exception was the azide functional group; more work should be done to further understand the photolytic effects on the azide functional group.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Late-time Hubble Space Telescope Ultraviolet Spectra of SN 2023ixf and SN 2024ggi Show Ongoing Interaction with Circumstellar Material

We present far- and near-ultraviolet (UV) spectra of the type II supernovae (SNe) SN 2023ixf from days 199 to 722 and SN 2024ggi at days 41 and 232. Both SNe show broad, blueshifted, and asymmetric UV emission lines with an initial maximum velocity of ∼9000 km s −1 and narrow unresolved emission in C ivλλ1548.9, 1550.8. We compare the optical and UV emission-line profiles, showing that they evolve from two distinct velocity profiles to a single profile tracing the UV emission. We interpret this as shock power from interaction with circumstellar material coming to dominate over the radioactive-decay power from the inner ejecta. Comparing our observations to radiative transfer models with injected shock power, we find SN 2024ggi is best matched by P shock,abs = 1 × 10 41 erg s −1 at day 40; SN 2023ixf at day 300 and SN 2024ggi at day 200 are best matched by P shock,abs = 1 × 10 40 erg s −1 ; and SN 2023ixf at day 600 is best matched by Pshock,abs = 5 × 10 39 erg s −1 . From these models, we find that the mass-loss rate of both SNe increased just before the explosion. For SN 2023ixf, our mass-loss rates go from 4 × 10 −5 M ⊙ yr −1 at 600 yr before explosion to 2 × 10 −2 M ⊙ yr − 1 at 15 yr prior to explosion. For SN 2024ggi, we find a mass-loss rate of 9 × 10 −5 M ⊙ yr −1 at 150 yr before explosion and 1 × 10 −3 M ⊙ yr −1 at 30 yr before explosion.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Sound speed measurements in shock compressed cemented tungsten carbide: Evolution of elastic moduli with damage at pressures to 100 GPa

The motivation of the present study is to gain insights into the evolution of elastic properties of cemented tungsten carbides (WC) shock compressed to 100 GPa. Seven plate impact experiments—two front surface impact and five release wave overtake—are conducted to make simultaneous measurements of Hugoniot states and longitudinal sound speeds in shocked WC with 3.7wt.% cobalt binder. The sound speeds along with estimates for bulk sound speeds, obtained using the Birch–Murnaghan EoS, are analyzed to determine the elastic moduli—longitudinal, bulk, and shear—as a function of Hugoniot stress. The longitudinal and bulk sound speeds at Hugoniot states of interest are found to increase linearly with longitudinal stress. Consistent with the increase in sound speeds, the longitudinal and bulk moduli also increase with Hugoniot stress; however, the increase in longitudinal modulus is modest when compared to predictions of theoretical models that account for pressure and temperature dependence of elastic moduli, but with no damage. The shear moduli remain nearly constant at ~318 GPa over the range of Hugoniot states investigated. These values are, however, much lower than those predicted by the Steinberg–Guinan model with no damage. Poisson’s ratio decreases initially from its ambient value of 0.208 to ~0.199 for Hugoniot stress ≤10 GPa indicating consolidation of the WC microstructure with low initial stress; however, with an increase in Hugoniot stress to ~100 GPa, Poisson’s ratio increases to ~0.317, indicating degradation of shear moduli with increasing stress. The product of density and Grüneisen parameter (ρΓ), after an initial spike, remains nearly constant for volumetric strains ≥0.07. The maximum average temperature rise is estimated to be ~286°C at the highest Hugoniot stress employed in the study.

36 MATERIALS SCIENCE↗
DOE OSTI2021

An experimental and detailed kinetic modeling study of the pyrolysis and oxidation of allene and propyne over a wide range of conditions

Allene and propyne are important intermediates in the pyrolysis and oxidation of higher hydrocarbon fuels, and they are also a major source of propargyl radical formation, which can recombine into different C 6 H 6 isomers and finally produce soot. In a prior work (Panigrahy et al., “A comprehensive experimental and improved kinetic modeling study on the pyrolysis and oxidation of propyne”, Proc. Combust. Inst 38 (2021)), the pyrolysis, ignition , and laminar flame speed of propyne were investigated. To understand the kinetic features of initial fuel breakdown and oxidation of the two C 3 H 4 isomers, new measurements for allene pyrolysis and oxidation are conducted in the present paper at the same operating conditions as those studied previously for propyne. Ignition delay times of allene are measured using a high-pressure shock tube and a heated twin-opposed piston rapid compression machine in the temperature range 690– 1450 K at equivalence ratios of 0.5, 1.0 and 2.0 in ‘air’, and at pressures of 10 and 30 bar. Pyrolysis species measurements of allene and propyne are also performed using a gas chromatography integrated singlepulse shock tube in the temperature range 1000–1700 K at pressure of 2 and 5 bar. Furthermore, laminar flame speeds of allene are measured at elevated gas temperatures of 373 K at pressures of 1 and 2 bar for a wide range of equivalence ratios from 0.6 to 1.5. A newly updated kinetic mechanism developed for this study is the first model that can well reproduce all of the experimental results for both allene and propyne. It is observed that in the pyrolysis process, allene dissociates faster than propyne. Both isomers exhibit similar ignition delay times at high temperatures (>1000 K), while, at intermediate temperatures (770–1000 K) propyne is the faster to ignite, and at lower temperatures (< 770 K) allene becomes more reactive. Furthermore, laminar flame speeds for propyne are found to be slightly faster than those for allene under the conditions studied in this work

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Pyrolysis of Cyclohexane and 1-Hexene at High Temperatures and Pressures—A Photoionization Mass Spectrometry Study

Cycloalkanes are important components of a wide range of fuels. However, there are few experimental data at simultaneously high temperatures and pressures similar to those found in practical systems. Such data are necessary for developing and testing chemical kinetic models. In this study, data relevant to cycloalkane pyrolysis were obtained from high repetition rate shock tube experiments coupled with synchrotron-based photoionization mass spectrometry diagnostics. The pyrolysis of cyclohexane was studied over 1270–1550 K and ~9 bar, while the more reactive primary decomposition product, 1-hexene, was studied at 1160–1470 K and ~5 bar. Insights into the decomposition of the parent molecules, the formation of primary products and the production of aromatic species were gained. Simulations were performed with models for cyclohexane and 1-hexene that were based on literature models. The results indicate that over several hundred microseconds reaction time at high pressures and temperatures the pyrolysis of cyclohexane is largely dominated by reactions initiated by cyclohexyl radicals. Furthermore, good agreement between the simulations and the experiments were observed for cyclohexane and 1-hexene with a modified version of the cyclohexane model. Conversely, the 1-hexene model did not reproduce the experimental observations.

1-alkenes↗
DOE OSTI2026

Melting temperature of bismuth to 55 GPa using synchrotron X-ray phase contrast imaging

The melting temperature of elemental bismuth under high pressure has been measured to 55 GPa using synchrotron X-ray phase-contrast imaging in the laser-heated diamond anvil cell. Imaging of solid-liquid interface formation, combined with radiometric temperature and X-ray diffraction measurements, reveals a pronounced reduction in melting boundary slope in Bi-V with pressure. The unusually steep initial slope is attributed to low configurational entropy of melting, arising from structural ordering and coordination matching in the cool liquid, while slope reduction is driven by entropy increase correlated with significant liquid structure changes with rising pressure and temperature. Finally, the data rule out kinetic effects on melting in shock compression experiments and demonstrate the need for improved theoretical phase diagrams.

Materials science↗
DOE OSTI2025

Differentiable lagrangian shock hydrodynamics with application to stable shock acceleration of density interfaces

We develop a gradient based optimization approach for the equations of compressible, Lagrangian hydrodynamics and demonstrate how it can be employed to automatically uncover strategies to control hydrodynamic instabilities arising from shock acceleration of density interfaces. Strategies for controlling the Richtmyer-Meshkov instability (RMI) are of great benefit for inertial confinement fusion (ICF) where shock interactions with many small imperfections in the density interface lead to instabilities which rapidly grow over time. These instabilities lead to mixing which, in the case of laser driven ICF, quenches the runaway fusion process ruining the potential for positive energy return. Here, we demonstrate that control of these instabilities can be achieved by optimization of initial conditions with ( > 100) parameters. Optimizing over a large parameter space like this is not possible with gradient-free optimization strategies. This requires computation of the gradient of the outputs of a numerical solution to the equations of Lagrangian hydrodynamics with respect to the inputs. We show that the efficient computation of these gradients is made possible via a judicious application of (i) adjoint methods, the exact formal representation of sensitivities involving partial differential equations, and (ii) automatic differentiation (AD), the algorithmic calculation of derivatives of functions. Careful regularization of multiple operators including artificial viscosity and timestep control is required. We perform design optimization of > 100 parameter energy field driving the Richtmyer Meshkov instability showing significant suppression while simultaneously enhancing the acceleration of the interface relative to a nominal baseline case.

Hydrophysics↗
DOE OSTI2024

Deep Koopman Neural Network for Analyzing High-Energy-Density Simulations of Electrical Wire Explosions

Megaampere-scale electrical wire experiments (EWEs) provide a platform for studying magnetohydrodynamic (MHD) instability growth in magneto-inertial fusion (MIF) devices. Even when nonlinear simulations of these experiments can digitally reproduce much of the experimentally observed instability growth, interpreting the results and understanding mode growth and evolution can be non-trivial. As a first step toward providing better interpretation of these simulation features, this work investigates the use of a deep neural network that uses Koopman operator theory to analyze the dynamics of pulsed-power-driven explosions of EWEs. This deep neural network is trained on 1-D resistive MHD simulations of EWEs. This neural network learns to transform the nonlinear data into a lower-dimensional representation where the time dynamics are linear. Layers of this neural network are shown to learn features of the simulations, including the locations of shock waves and different physical regimes of the simulation. Using the learned features, the network can compress a time state of the simulation consisting of 5120 data point into a 36-parameter lower-dimensional latent space embedding. Furthermore, these embeddings are shown to be clustered in the latent space by initial radius and time state.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Synthesis of Si-Fe Chondrule-like Dust Analogues in RF Discharge Plasmas

Chondrules are tiny particles that occur in stony meteorites and are considered as the building blocks of early asteroids and planets. It is believed that they were formed by the fast heating of the dust in the solar nebula. To date, there is no lab-scale experimental study of the formation of chondrules from the initial gas phase precursors following fast heating and crystallisation. The motivation of this work is a pre-trial study of the formation of chnodrule-like particles. The formation of meteorites in the space environment is associated with the aggregation of small particles or molecular clouds under the influence of shock waves or high-energy gas discharges in the solar nebula. In this work, the properties of product formation at the nanoscale-level were investigated using different feedstock materials which are the dominant elements in the meteorite. The structural and morphological properties of the synthesised Si-Fe nanomaterials were analysed by scanning/transmission electron microscopy (SEM/TEM), and chemical composition was analysed by X-ray energy-dispersive spectroscopy (EDS). The identification of crystalline phases was carried out by X-ray diffraction (XRD), whereas the presence of an Fe-Si system in the synthesised particles was demonstrated by Mössbauer spectroscopy. The obtained materials were exposed to the relatively high-energy pulsed plasma beam on the substrate with the aim to emulate the possible fast heating and melting of the formed nanoparticles. The formation steps of growing synthetic (engineered) chondro-like particles and nanostructures in laboratory conditions is discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Synchrotron radiography of Richtmyer–Meshkov instability driven by exploding wire arrays

We present a new technique for the investigation of shock-driven hydrodynamic phenomena in gases, liquids, and solids in arbitrary geometries. The technique consists of a pulsed power-driven resistive wire array explosion in combination with multi-MHz synchrotron radiography. Compared to commonly used techniques, it offers multiple advantages: (1) the shockwave geometry can be shaped to the requirements of the experiment, (2) the pressure (P > 300 MPa) generated by the exploding wires enables the use of liquid and solid hydrodynamic targets with well-characterized initial conditions (ICs), (3) the multi-MHz radiography enables data acquisition to occur within a single experiment, eliminating uncertainties regarding repeatability of the ICs and subsequent dynamics, and (4) the radiographic measurements enable estimation of compression ratios from the x-ray attenuation. In addition, the use of a synchrotron x-ray source allows the hydrodynamic samples to be volumetrically characterized at a high spatial resolution with synchrotron-based microtomography. This experimental technique is demonstrated by performing a planar Richtmyer–Meshkov instability (RMI) experiment on an aerogel–water interface characterized by Atwood number A0∼−0.8 and Mach number M∼1.5. The qualitative and quantitative features of the experiment are discussed, including the energy deposition into the exploding wires, shockwave generation, compression of the interface, startup phase of the instability, and asymptotic growth consistent with Richtmyer's impulsive theory. Additional effects unique to liquids and solids—such as cavitation bubbles caused by rarefaction flows or initial jetting due to small perturbations—are observed. It is also demonstrated that the technique is not shape dependent by driving a cylindrically convergent RMI experiment.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗