A Quantum Mechanical Molecular Dynamics Study of Binary Collisions of Pentaerythritol Tetranitrate (PETN): Its Correlation to Shock Sensitivity

2004 ◽  
Vol 29 (5) ◽  
pp. 296-303 ◽  
Author(s):  
Christine?J. Wu ◽  
Francis?H. Ree ◽  
Choong-Shik Yoo
Keyword(s):  
Molecular Dynamics ◽  
Quantum Mechanical ◽  
Pentaerythritol Tetranitrate ◽  
Shock Sensitivity ◽  
Binary Collisions ◽  
Quantum Mechanical Molecular Dynamics

Reaction mechanisms of C(3PJ) and C+(2PJ) with benzene in the interstellar medium from quantum mechanical molecular dynamics simulations

2021 ◽  
Vol 23 (7) ◽  
pp. 4205-4216
Author(s):  
Mohammad Ebrahim Izadi ◽  
Kristof M. Bal ◽  
Ali Maghari ◽  
Erik C. Neyts
Keyword(s):  
Molecular Dynamics ◽  
Interstellar Medium ◽  
Molecular Dynamics Simulations ◽  
Reaction Mechanisms ◽  
Spectroscopic Data ◽  
Molecular Beam ◽  
Quantum Mechanical ◽  
Interstellar Media ◽  
Dynamics Simulations ◽  
Quantum Mechanical Molecular Dynamics

While spectroscopic data on small hydrocarbons in interstellar media along with crossed molecular beam experiments have provided a wealth of information on astrochemical species, much of the underlying mechanistic pathways of their formation remain elusive.

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