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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Structural stability, vibrational, and bonding properties of potassium 1, 1′-dinitroamino-5, 5′-bistetrazolate: An emerging green primary explosive

Potassium 1,1′-dinitroamino-5,5′-bistetrazolate (K{sub 2}DNABT) is a nitrogen rich (50.3% by weight, K{sub 2}C{sub 2}N{sub 12}O{sub 4}) green primary explosive with high performance characteristics, namely, velocity of detonation (D = 8.33 km/s), detonation pressure (P = 31.7 GPa), and fast initiating power to replace existing toxic primaries. In the present work, we report density functional theory (DFT) calculations on structural, equation of state, vibrational spectra, electronic structure, and absorption spectra of K{sub 2}DNABT. We have discussed the influence of weak dispersive interactions on structural and vibrational properties through the DFT-D2 method. We find anisotropic compressibility behavior (b<a<c) from pressure dependent structural properties. The predicted equilibrium bulk modulus reveals that K{sub 2}DNABT is softer than toxic lead azide and harder than the most sensitive cyanuric triazide. A complete assignment of all the vibrational modes has been made and compared with the available experimental results. The calculated zone center IR and Raman frequencies show a blue-shift which leads to a hardening of the lattice upon compression. In addition, we have also calculated the electronic structure and absorption spectra using recently developed Tran Blaha-modified Becke Johnson potential. It is found that K{sub 2}DNABT is a direct band gap insulator with a band gap of 3.87 eV and the top of the valence band is mainly dominated by 2p-states of oxygen and nitrogen atoms. K{sub 2}DNABT exhibits mixed ionic (between potassium and tetrazolate ions) and covalent character within tetrazolate molecule. The presence of ionic bonding suggests that the investigated compound is relatively stable and insensitive than covalent primaries. From the calculated absorption spectra, the material is found to decompose under ultra-violet light irradiation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

A MUSCL-SCNI approach for meshfree modeling of shock waves in fluids

Here, a stable and nodally integrated meshfree formulation for modeling shock waves in fluids is developed. The reproducing kernel approximation is employed to discretize the conservation equations for compressible flow, and a flux vector splitting approach is applied to allow proper numerical treatments for the advection and pressure parts, respectively, based on the characteristics of each flux term. To capture the essential shock physics in fluids, including the Rankine–Hugoniot jump conditions and the entropy condition, local Riemann enrichment is introduced under the stabilized conforming nodal integration (SCNI) framework. Meanwhile, numerical instabilities associated with the advection flux are eliminated by adopting a modified upwind scheme. To further enhance accuracy, a MUSCL-type method is introduced in conjunction with an oscillation limiter to avoid Gibbs phenomenon and ensure monotonic piecewise linear reconstruction in the smooth region. The present meshfree formulation is free from tunable artificial parameters and is capable of capturing shock and rarefaction waves without over/undershoots. Finally, several numerical examples are analyzed to demonstrate the effectiveness of the proposed MUSCL-SCNI approach in meshfree modeling of complex shock phenomena, including shock diffraction, shock–vortex interaction, and high energy explosion processes.

42 ENGINEERING↗
DOE OSTI2021

Iron(II) monosulfide (FeS) minerals reductively transform the insensitive munitions compounds 2,4-dinitroanisole (DNAN) and 3-nitro-1,2,4-triazol-5-one (NTO)

As military applications of the insensitive munitions compounds (IMCs) 2,4-dinitroanisole (DNAN) and 3-nitro-1,2,4-triazol-5-one (NTO) increase, there is a growing need to understand their environmental fate and to develop remediation strategies to mitigate their impacts. Iron (II) monosulfide (FeS) minerals are abundant in freshwater and marine sediments, marshes, and hydrothermal environments. Here, this study shows that FeS solids can reduce DNAN and NTO to their corresponding amines under anoxic ambient conditions. The reactions between IMCs and the FeS minerals were surface-mediated since they did not occur when only dissolved Fe 2+ (aq) and S 2– (aq) were present. Mackinawite, a tetragonal FeS with a layered structure, reduced DNAN mainly to 2-methoxy-5-nitroaniline (MENA), which in turn was partially reduced to 2-4-diaminoanisole (DAAN). The layered structure of mackinawite provided intercalation sites likely responsible for partial adsorption of MENA and DAAN. Mackinawite entirely reduced NTO to 3-amino-1,2,4-triazol-5-one (ATO). The reduction of IMCs showed concurrent oxidation of mackinawite to goethite and elemental sulfur. A commercial FeS product, composed mainly of pyrrhotite and troilite, reduced DNAN to DAAN and NTO to ATO. At pH 6.5, DNAN and NTO transformation rates were 667 and 912 μmol h –1 m –2 , respectively, on the mackinawite surface and 417 and 1344 μmol h –1 m –2 , respectively, on the commercial FeS surface. This is the first report of the reduction of a nitro-heterocyclic compound (NTO) by FeS minerals. The evidence indicates that DNAN and NTO can be rapidly transformed to their succeeding amines in anoxic subsurface environments and aquatic sediments rich in FeS minerals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Cooperative enhancement of the nonlinear optical response in conjugated energetic materials: A TD-DFT study

Conjugated energetic molecules (CEMs) are a class of explosives with high nitrogen content that posses both enhanced safety and energetic performance properties and are ideal for direct optical initiation. As isolated molecules, they absorb within the range of conventional lasers. Crystalline CEMs are used in practice, however, and their properties can differ due to intermolecular interaction. Herein, time-dependent density functional theory was used to investigate one-photon absorption (OPA) and two-photon absorption (TPA) of monomers and dimers obtained from experimentally determined crystal structures of CEMs. OPA scales linearly with the number of chromophore units, while TPA scales nonlinearly, where a more than 3-fold enhancement in peak intensity, per chromophore unit, is calculated. Cooperative enhancement depends on electronic delocalization spanning both chromophore units. An increase in sensitivity to nonlinear laser initiation makes these materials suitable for practical use. This is the first study predicting a cooperative enhancement of the nonlinear optical response in energetic materials composed of relatively small molecules. Finally, the proposed model quantum chemistry is validated by comparison to crystal structure geometries and the optical absorption of these materials dissolved in solution.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Equation of state and thermodynamic Gruneisen parameter of monoclinic 1,1-diamino-2,2-dinitroethylene

In situ synchrotron x-ray diffraction experiments were conducted on 1,1-diamino-2,2 dinitroethylene (FOX-7) at pressures up to 6.8 GPa and temperatures up to 485 K. Within th resolution of the present diffraction data, our results do not reveal evidence for a pressureinduce structural phase transition near 2 GPa, previously observed in several vibrationa spectroscopy experiments. Based on unit-cell volume measurements, the least-squares fi using the third-order Birch–Murnaghan equation of state (EOS) yields K 0 = 12.6 ± 1.4 GP and K 0 = 11.3 ± 2.1 for the α-phase of FOX-7, which are in good agreement with recentl reported values for the deuterated sample, indicating that the effect of hydrogen–deuteriu substitution on the compressibility of FOX-7 is negligibly small. A thermal EOS is als obtained for the α-phase of FOX-7, including pressure dependence of thermal expansivity (∂α/∂P) T = -7.0 ± 2.0 × 10 -5 K -1 GPa -1 , and temperature derivative of the bulk modulus (∂K T /∂T) P = -1.1 × 10 -2 GPa K -1 . From these EOS parameters, we calculate heat capacit at constant volume (C V ) and thermodynamic Grüneisen parameter (γ TH ) as a function o temperature. At ambient conditions, the calculated γTH is 1.055, which is in good agreemen with the value (1.09) previously obtained from density functional theory (DFT). The obtaine C V, however, is 13% larger than that calculated from the first-principles calculations indicating that the dispersion correction in the DFT calculations may need to be furthe improved for describing intermolecular interactions of molecular crystals.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Towards replacing physical testing of granular materials with a Topology-based Model

In the study of packed granular materials, the performance of a sample (e.g., the detonation of a high-energy explosive) often correlates to measurements of a fluid flowing through it. The “effective surface area,” the surface area accessible to the airflow, is typically measured using a permeametry apparatus that relates the flow conductance to the permeable surface area via the Carman-Kozeny equation. This equation allows calculating the flow rate of a fluid flowing through the granules packed in the sample for a given pressure drop. However, Carman-Kozeny makes inherent assumptions about tunnel shapes and flow paths that may not accurately hold in situations where the particles possess a wide distribution in shapes, sizes, and aspect ratios, as is true with many powdered systems of technological and commercial interest. To address this challenge, we replicate these measurements virtually on micro-CT images of the powdered material, introducing a new Pore Network Model based on the skeleton of the Morse-Smale complex. Pores are identified as basins of the complex, their incidence encodes adjacency, and the conductivity of the capillary between them is computed from the cross-section at their interface. We build and solve a resistive network to compute an approximate laminar fluid flow through the pore structure. Here, we provide two means of estimating flow-permeable surface area: (i) by direct computation of conductivity, and (ii) by identifying dead-ends in the flow coupled with isosurface extraction and the application of the Carman-Kozeny equation, with the aim of establishing consistency over a range of particle shapes, sizes, porosity levels, and void distribution patterns.

36 MATERIALS SCIENCE↗
DOE OSTI2012

A Comparison of "Total Dust" and Inhalable Personal Sampling for Beryllium Exposure

In 2009, the American Conference of Governmental Industrial Hygienists (ACGIH) reduced the Beryllium (Be) 8-hr Time Weighted Average Threshold Limit Value (TLV-TWA) from 2.0 μg/m 3 to 0.05 μg/m 3 with an inhalable 'I' designation in accordance with ACGIH's particle size-selective criterion for inhalable mass. Currently, per the Department of Energy (DOE) requirements, the Lawrence Livermore National Laboratory (LLNL) is following the Occupational Health and Safety Administration (OSHA) Permissible Exposure Limit (PEL) of 2.0 μg/m 3 as an 8-hr TWA, which is also the 2005 ACGIH TLV-TWA, and an Action Level (AL) of 0.2 μg/m 3 and sampling is performed using the 37mm (total dust) sampling method. Since DOE is considering adopting the newer 2009 TLV guidelines, the goal of this study was to determine if the current method of sampling using the 37mm (total dust) sampler would produce results that are comparable to what would be measured using the IOM (inhalable) sampler specific to the application of high energy explosive work at LLNL's remote experimental test facility at Site 300. Side-by-side personal sampling using the two samplers was performed over an approximately two-week period during chamber re-entry and cleanup procedures following detonation of an explosive assembly containing Beryllium (Be). The average ratio of personal sampling results for the IOM (inhalable) vs. 37-mm (total dust) sampler was 1.1:1 with a P-value of 0.62, indicating that there was no statistically significant difference in the performance of the two samplers. Therefore, for the type of activity monitored during this study, the 37-mm sampling cassette would be considered a suitable alternative to the IOM sampler for collecting inhalable particulate matter, which is important given the many practical and economic advantages that it presents. However, similar comparison studies would be necessary for this conclusion to be applied to other types of activities, where earlier studies have shown that the IOM sampler tends to collect higher concentrations of Be compared to the 37-mm cassette, which could complicate compliance with what is already an extremely low exposure limit.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2016

Barrier experiment: Shock initiation under complex loading

The barrier experiments are a variant of the gap test; a detonation wave in a donor HE impacts a barrier and drives a shock wave into an acceptor HE. The question we ask is: What is the trade-off between the barrier material and threshold barrier thickness to prevent the acceptor from detonating. This can be viewed from the perspective of shock initiation of the acceptor subject to a complex pressure drive condition. Here we consider key factors which affect whether or not the acceptor undergoes a shock-to-detonation transition. These include the following: shock impedance matches for the donor detonation wave into the barrier and then the barrier shock into the acceptor, the pressure gradient behind the donor detonation wave, and the curvature of detonation front in the donor. Numerical simulations are used to illustrate how these factors affect the reaction in the acceptor.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Predictions for the drive capabilities of the RancheroS Flux Compression Generator into various load inductances using the Eulerian AMR Code Roxane

The Ranchero Magnetic Flux Compression Generator (FCG) has been used to create current pulses in the 10-­100 MA range for driving both “static” low inductance (0.5 nH) loads1 for generator demonstration purposes and high inductance (10-­20 nH) imploding liner loads2 for ultimate use in physics experiments at very high energy density. Simulations of the standard Ranchero generator have recently shown that it had a design issue that could lead to flux trapping in the generator, and a non-­ robust predictability in its use in high energy density experiments. A re-­examination of the design concept for the standard Ranchero generator, prompted by the possible appearance of an aneurism at the output glide plane, has led to a new generation of Ranchero generators designated the RancheroS (for swooped). This generator has removed the problematic output glide plane and replaced it with a region of constantly increasing diameter in the output end of the FCG cavity in which the armature is driven outward under the influence of an additional HE load not present in the original Ranchero. The resultant RancheroS generator, to be tested in LA43S-­L13, probably in early FY17, has a significantly increased initial inductance and may be able to drive a somewhat higher load inductance than the standard Ranchero. This report will use the Eulerian AMR code Roxane to study the ability of the new design to drive static loads, with a goal of providing a database corresponding to the load inductances for which the generator might be used and the anticipated peak currents such loads might produce in physics experiments. Such a database, combined with a simple analytic model of an ideal generator, where d(LI)/dt = 0, and supplemented by earlier estimates of losses in actual use of the standard Ranchero, scaled to estimate the increase in losses due to the longer current carrying perimeter in the RancheroS, can then be used to bound the expectations for the current drive one may apply to any load assembly in future experiments.

42 ENGINEERING↗
DOE OSTI2017

Analysis of historical and recent PBX 9404 cylinder tests using FLAG

Cylinder test experiments using aged PBX-9404 were recently conducted. When compared to similar historical tests using the same materials, but different diagnostics, the data indicate that PBX 9404 imparts less energy to surrounding copper. The purpose of this work was to simulate historical and recent cylinder tests using the Lagrangian hydrodynamics code, FLAG, and identify any differences in the energetic behavior of the material. Nine experiments spanning approximately 4.5 decades were simulated, and radial wall expansions and velocities were compared. Equation-of-state parameters were adjusted to obtain reasonable matches with experimental data. Pressure-volume isentropes were integrated, and resultant energies at specific volume expansions were compared. FLAG simulations matched to experimental data indicate energetic changes of approximately -0.57% to -0.78% per decade.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Carbon Modeling at LLNL and LANL

This report describes findings from carbon modeling efforts done at LLNL and LANL.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗