Journal
RSC ADVANCES
Volume 8, Issue 31, Pages 17312-17320Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8ra00409a
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Funding
- National Natural Science Foundation of China [11504304, 11304211]
- Open Project of State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials [15zxfk08]
- Longshan academic talent research supporting program of SWUST [17LZX674]
- Sichuan Science and Technology Program [2018GZ0333, 2017TD0020]
- Science Challenging Program [JCKY2016212A501]
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We have performed molecular dynamics simulations in conjunction with the multiscale shock technique (MSST) to study the initial chemical processes of condensed-phase RDX under various shock velocities (8 km s(-1), 10 km s(-1) and 11 km s(-1)). A self-consistent charge density functional tight-binding (SCC-DFTB) method was used. We find that the N-NO2 bond dissociation is the primary pathway for RDX with the NO2 groups facing (group 1) the shock, whereas the C-N bond scission is the dominant primary channel for RDX with the NO2 groups facing away from (group 2) the shock. In addition, our results present that the NO2 groups facing away from the shock are rather inert to shock Loading. Moreover, the reaction pathways of a single RDX molecule under the 11 km s(-1) shock velocity have been mapped out in detail, NO2, NO, N2O, CO and N-2 were the main products.
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