Molecular Dynamics Simulations of Initial Decomposition Process on the Unique N−N Bond in Nitramines in the Crystalline State
作者： Yuji Kohno , Kazuyoshi Ueda , Akira Imamura
DOI: 10.1021/JP9503223
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摘要: Molecular dynamics (MD) calculations have been carried out by using the CHARMM program to study initial decomposition processes in nitramines (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) polymorphs and related nitramines) crystalline state. Three types of simulations with different conditions were performed investigate effect state on molecule. When simulation was gas phase value equilibrium N−N bond length but started from crystallographic structure as an conformation, which mimics course trajectory crystal phase, large amplitude oscillations lengths observed trajectories. Another simulation, takes effects into account adjusting CHARMM, also showed bond. In this case, it that excess vibrational energy N...
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