Atomistic Simulation of Orientation Dependence in Shock-Induced Initiation of Pentaerythritol Tetranitrate
Atomistic Simulation of Orientation Dependence in Shock-Induced Initiation of Pentaerythritol Tetranitrate
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DOI：
10.1021/jp310473h
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发表时间：
2013-01-24
影响因子：
3.3
通讯作者：
Thompson, Aidan P.
中科院分区：
文献类型：
--
作者：
Shan, Tzu-Ray;Wixom, Ryan R.;Thompson, Aidan P.
采用反应力场和多尺度激波技术进行分子动力学模拟，研究了四硝酸季戊四醇（PETN）的反应引发机理与激波取向和激波强度的关系。在模拟中，PETN单晶沿[110]，[001]和[100]方向受到冲击，冲击速度在3-10 km/s范围内。反应发生在6公里/秒或更强的冲击速度下，反应通过硝基和硝酸盐基团从PETN分子中解离而开始。最敏感的方向是[110]，最不敏感的方向是[100]。对于[001]取向，硝基解离分解是主要的反应引发机制，而对于[110]和[100]取向，分解是通过硝基和硝酸盐混合解离。对于沿[001]取向的冲击，我们发现CO-NO2键最初获得更多的动能，有利于硝基解离。对于另外两种取向，C-ONO2键获得更多的动能，有利于硝酸盐基团的解离。
The dependence of the reaction initiation mechanism of pentaerythritol tetranitrate (PETN) on shock orientation and shock strength is investigated with molecular dynamics simulations using a reactive force field and the multiscale shock technique. In the simulations, a single crystal of PETN is shocked along the [110], [001], and [100] orientations with shock velocities in the range 3-10 km/s. Reactions occur with shock velocities of 6 km/s or stronger, and reactions initiate through the dissociation of nitro and nitrate groups from the PETN molecules. The most sensitive orientation is [110], while [100] is the most insensitive. For the [001] orientation, PETN decomposition via nitro group dissociation is the dominant reaction initiation mechanism, while for the [110] and [100] orientations the decomposition is via mixed nitro and nitrate group dissociation. For shock along the [001] orientation, we find that CO-NO2 bonds initially acquire more kinetic energy, facilitating nitro dissociation. For the other two orientations, C-ONO2 bonds acquire more kinetic energy, facilitating nitrate group dissociation.