Strachan Alejandro, van Duin Adri C T, Chakraborty Debashis, Dasgupta Siddharth, Goddard William A
Materials and Process Simulation Center, Beckman Institute (139-74), California Institute of Technology, Pasadena, CA 91125, USA.
Phys Rev Lett. 2003 Aug 29;91(9):098301. doi: 10.1103/PhysRevLett.91.098301. Epub 2003 Aug 28.
We extend the reactive force field ReaxFF to describe the high energy nitramine RDX and use it with molecular dynamics (MD) to study its shock-induced chemistry. We studied shock propagation via nonequilibrium MD simulations at various collision velocities. We find that for high impact velocities (>6 km/s) the RDX molecules decompose and react to form a variety of small molecules in very short time scales (<3 ps). These products are consistent with those found experimentally at longer times. For lower velocities only NO2 is formed, also in agreement with experiments.
我们扩展了反应力场ReaxFF以描述高能硝胺RDX，并将其与分子动力学（MD）结合使用来研究其冲击诱导化学。我们通过非平衡MD模拟在不同碰撞速度下研究了冲击传播。我们发现，对于高冲击速度（>6 km/s），RDX分子在非常短的时间尺度（<3 ps）内分解并反应形成各种小分子。这些产物与在较长时间实验中发现的产物一致。对于较低速度，仅形成NO2，这也与实验一致。
