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Shock-induced detonation simulation provides critical information about high explosive (HE) materials including sensitivity, detonation velocity and reaction pathways. Here, we report a reactive force-field molecular dynamics simulation study of shock-induced decomposition of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) crystal. A flyer acts as mechanical stimuli to induce shock in the system, which initiates chemical reactions. Reaction pathway study reveals that the detonation process of TATB is distinct from those in Octahydro-1,3,5,7-tetranitro-1,3,4,7-terazocine (HMX) and 1,3,5-Trinitro-1,3,5-triazacyclohexane (RDX). Unlike the latter HE materials, N2 production in TATB occurs via three different intermolecular reaction pathways. Being an oxygen deficient HE material, a large carbon rich aggregate remains after the reaction.
Multimillion-atom reactive molecular dynamics (RMD) and large quantum molecular dynamics (QMD) simulations are used to investigate structural and dynamical correlations under highly nonequilibrium conditions and reactive processes in nanostructured materials under extreme conditions. This paper discusses four simulations:
1. RMD simulations of heated aluminum nanoparticles have been performed to study the fast oxidation reaction processes of the core (aluminum)-shell (alumina) nanoparticles and small complexes.
2. Cavitation bubbles readily occur in fluids subjected to rapid changes in pressure. We have used billion-atom RMD simulations on a 163,840-processor Blue Gene/P supercomputer to investigate chemical and mechanical damages caused by shock-induced collapse of nanobubbles in water near silica surface. Collapse of an empty nanobubble generates high-speed nanojet, resulting in the formation of a pit on the surface. The gas-filled bubbles undergo partial collapse and consequently the damage on the silica surface is mitigated.
3. Our QMD simulation reveals rapid hydrogen production from water by an Al superatom. We have found a low activation-barrier mechanism, in which a pair of Lewis acid and base sites on the Aln surface preferentially catalyzes hydrogen production.
4. We have introduced an extension of the divide-and-conquer (DC) algorithmic paradigm called divide-conquer-recombine (DCR) to perform large QMD simulations on massively parallel supercomputers, in which interatomic forces are computed quantum mechanically in the framework of density functional theory (DFT). A benchmark test on an IBM Blue Gene/Q computer exhibits an isogranular parallel efficiency of 0.984 on 786,432 cores for a 50.3 million-atom SiC system. As a test of production runs, LDC-DFT-based QMD simulation involving 16,661 atoms was performed on the Blue Gene/Q to study on-demand production of hydrogen gas from water using LiAl alloy particles.
We synthesized viscous precursors to indium gallium zinc oxide (IGZO) using three kinds of alcoholamines, ethanolamine (EA), diethanolamine (DEA), and triethanolamine (TEA), by a simple process. The viscous precursors are obtained just by vigorous stirring of alcoholamine and urea in an aqueous solution containing the metal nitrates during heating at 150-160 °C. The precursor containing EA (EA-precursor) is a pale-orange suspension containing aggregates of the metal hydroxides and shows pseudoplastic flow. The precursors containing DEA (DEA-precursor) and TEA (TEA-precursor) are transparent pale-yellow and dark-orange sols, respectively. They give Newtonian flow in the lower shear rate and pseudoplastic flow in the higher shear rate. Higher concentration of metal salts leads to higher viscosity of the precursors. According to thermogravimetry-differential thermal analysis (TG-DTA) for the EA- and DEA-precursors, evaporation of alcoholamine occurs at around each boiling point and subsequently formation of metal oxides occur at around 300 °C. In the case of the TEA-precursor, formation of metal oxides occurs before pyrolysis of TEA attributed to the higher boiling point of TEA. The thin IGZO film, which is prepared by spin-coating of the diluted DEA-precursor and subsequent sintering at 450 °C for 30 min, shows 0.02 cm2 ·V-1s-1 of the mobility and 10-5 of the on/off ratio. The highly viscous DEA-precursor containing high concentration of metal ions allows patterning in an area of 100 cm2 onto a surface of a silicon wafer with screen printing.
Multimillion-atom reactive molecular dynamics simulations were used to investigate the mechanisms which control heat-initiated oxidation in aluminum nanoparticles. The simulation results reveal three stages: (1) confined burning, (2) onset of deformation, and (3) onset of small cluster ejections. The first stage of the reaction is localized primarily at the core-shell boundary, where oxidation reactions result in strong local heating and the increased migration of oxygen from the shell into the core. When the local temperature rises above the melting point of alumina (T=2330K), the melting of the shell allows deformation of the overall particle and an increase in heat production. Finally, once the particle temperature exceeds 2800-3000 K, small aluminum-rich clusters are ejected from the outside of the shell. The underlying mechanisms were explored using global and radial statistical analysis, as well as developed visualization techniques and localized fragment analysis.
The three-stage reaction mechanism found here provides insight into the controlling factors of aluminum nanoparticle oxidation, a topic of considerable importance in the energetic materials community.
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