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- Title
Molecular dynamics simulations of the decomposition and U<sub>s</sub>–U<sub>p</sub> relationship of RDX molecular crystal subjected to high velocity impact.
- Authors
Pahari, P.; Rao, A. D. P.; Warrier, M.
- Abstract
Earlier simulations have established the I U i SB I s i sb - I U i SB I p i sb for RDX using the ReaxFF potential along I X i direction of the RDX crystal [[15]]. 10 Decomposition pathway 2 of RDX wherein the NO2 molecule bounded to an N atom in the ring of RDX detaches Graph: Fig. Molecular dynamics simulations of the decomposition and Us-Up relationship of RDX molecular crystal subjected to high velocity impact Keywords: Crystal; Simulations; RDX EN Crystal Simulations RDX 1 13 13 02/23/23 20230201 NES 230201 Supplementary Information The online version contains supplementary material available at https://doi.org/10.1007/s00894-022-05421-3.
- Subjects
MOLECULAR dynamics; MOLECULAR crystals; RESONANT ultrasound spectroscopy; CYCLONITE; VELOCITY; MELAMINE; FREE surfaces (Crystallography)
- Publication
Journal of Molecular Modeling, 2023, Vol 29, Issue 2, p1
- ISSN
1610-2940
- Publication type
Article
- DOI
10.1007/s00894-022-05421-3