An ab initio molecular dynamics study of thermal decomposition of 3,6-di(azido)-1,2,4,5-tetrazine

2014 ◽  
Vol 16 (39) ◽  
pp. 21620-21628 ◽  
Author(s):  
Qiong Wu ◽  
Weihua Zhu ◽  
Heming Xiao
Keyword(s):  
Molecular Dynamics ◽  
Thermal Decomposition ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics

scholarly journals Thermal decomposition of isolated and crystal 4,10-dinitro-2,6,8,12-tetraoxa-4,10-diazaisowurtzitane according to ab initio molecular dynamics simulations

RSC Advances ◽  
2017 ◽  
Vol 7 (14) ◽  
pp. 8347-8356 ◽  
Author(s):  
Dong Xiang ◽  
Weihua Zhu
Keyword(s):  
Molecular Dynamics ◽  
Thermal Decomposition ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Chemical Reaction ◽  
Decomposition Mechanism ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations ◽  
Subsequent Decomposition

We performed ab initio molecular dynamics simulations to study the initiation chemical reaction and subsequent decomposition mechanism of a 4,10-dinitro-2,6,8,12-tetraoxa-4,10-diazaisowutrzitane (TEX) crystal at 2160 K.

Sign in / Sign up

Export Citation Format

Share Document