Thermal decomposition of FOX-7 studied by ab initio molecular dynamics simulations

2014 ◽  
pp. 165-175
Author(s):  
Yang Liu ◽  
Feng Li ◽  
Huai Sun
Keyword(s):  
Molecular Dynamics ◽  
Thermal Decomposition ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

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.

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