TY - JOUR
T1 - Molecular Dynamic Simulation and Density Functional Theory Insight into the Nitrogen Rich explosive 1,5-diaminotetrazole(DAT)
AU - Ma, Peng
AU - Pan, Yong
AU - Jiang, Jun Cheng
AU - Zhu, Shun Guan
N1 - Publisher Copyright:
© 2017 The Authors. Published by Elsevier Ltd.
PY - 2018
Y1 - 2018
N2 - 1,5-diaminotetrazole is of much interest to researchers because of the nitrogen-rich and insensitive properties. Molecular dynamic and density functional theory were used to study the properties of 1,5-diaminotetrazole. Molecular dynamic (MD) simulation was conducted for 1,5-diaminotetrazole using COMPASS force field with NVT ensemble. The results show that the lattice parameters changed a little before 500k, while rise suddenly at 503k indicating the phase transition taking place. The density functional theory study shows the change of density of states at higher pressure. The band gaps decrease with the increase of pressures. In the region of 0-45GPa, the band gaps decrease suddenly. Band gap changes a little in the region of 45-55GPa, showing the crystal structure is harf to be compressed. Hirshfeld surfaces were employed to analysis the intermolecular interactions in 1,5-diaminotetrazole, and the results show that H...N hydrogen bond was the dominant weak interaction. The calculations of dominant crystal facets of DAT showing that DAT possesses five dominant crystal facets: (100), (011), (002), (10-2) and (110).
AB - 1,5-diaminotetrazole is of much interest to researchers because of the nitrogen-rich and insensitive properties. Molecular dynamic and density functional theory were used to study the properties of 1,5-diaminotetrazole. Molecular dynamic (MD) simulation was conducted for 1,5-diaminotetrazole using COMPASS force field with NVT ensemble. The results show that the lattice parameters changed a little before 500k, while rise suddenly at 503k indicating the phase transition taking place. The density functional theory study shows the change of density of states at higher pressure. The band gaps decrease with the increase of pressures. In the region of 0-45GPa, the band gaps decrease suddenly. Band gap changes a little in the region of 45-55GPa, showing the crystal structure is harf to be compressed. Hirshfeld surfaces were employed to analysis the intermolecular interactions in 1,5-diaminotetrazole, and the results show that H...N hydrogen bond was the dominant weak interaction. The calculations of dominant crystal facets of DAT showing that DAT possesses five dominant crystal facets: (100), (011), (002), (10-2) and (110).
KW - 1,5-diaminotetrazole
KW - density functional theory
KW - molecule dynamic
KW - weak interaction
UR - http://www.scopus.com/inward/record.url?scp=85045265279&partnerID=8YFLogxK
U2 - 10.1016/j.proeng.2017.12.047
DO - 10.1016/j.proeng.2017.12.047
M3 - 会议文章
AN - SCOPUS:85045265279
SN - 1877-7058
VL - 211
SP - 546
EP - 554
JO - Procedia Engineering
JF - Procedia Engineering
T2 - 2017 8th International Conference on Fire Science and Fire Protection Engineering, ICFSFPE 2017
Y2 - 28 October 2017 through 29 October 2017
ER -