Experimental and theoretical investigation into the high pressure deflagration products of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105)

Steele, Brad A.; Perreault, Chris; Baker, Jason; Pham, Huy; Crowhurst, Jonathan

doi:10.1016/j.combustflame.2025.114067

Title: Experimental and theoretical investigation into the high pressure deflagration products of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105)

Journal Article · 11 March 2025 · Combustion and Flame

DOI: https://doi.org/10.1016/j.combustflame.2025.114067 · OSTI ID:2545966

^[1];

^[1]; Crowhurst, Jonathan ^[1]

Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Diamond anvil cell (DAC) laser ignition experiments and reactive ab initio molecular dynamics (AIMD) simulations were performed on the high explosive (HE) LLM-105 to investigate its high pressure (HP) deflagration chemistry. Raman and optical spectroscopy measurements reveal LLM-105 reacts into an opaque carbonaceous product at 4–25 GPa. At pressures >~ 27 GPa, the reaction product consists of an amorphous optically transparent solid and nitrogen (N₂) in the solid phase. While not a one-to-one comparison due to the small time and length scales, the HP AIMD simulations show that some of the product is molecular N₂, in qualitative agreement with experiment, while above 20 GPa most of the product consists of large amorphous C_xH_yN_zO_k clusters. Clustering is enhanced with pressure and reduces with temperature. In the experiments with initial sample pressure >~ 25 GPa, the pressure within the DAC decreases with minimal change in DAC cavity area. At initial sample pressures of 43.9 GPa, when quenched to 0 K, simulations predict a product experiencing a lower pressure consistent with the experimental measurement at lower load pressures. In conclusion, the results are important for understanding the HP deflagration chemistry of LLM-105.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 2545966

Report Number(s):: LLNL--JRNL-870881; 1106092

Journal Information:: Combustion and Flame, Journal Name: Combustion and Flame Vol. 275; ISSN 0010-2180

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Ab initio molecular dynamics
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LLM-105
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Title: Experimental and theoretical investigation into the high pressure deflagration products of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105)

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