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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Systematic Study of the Reaction Kinetics for HMX
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Systematic Study of the Reaction Kinetics for HMX

机译：HMX反应动力学的系统研究

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The reaction process of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) in wide temperature and pressure ranges is simulated by molecular dynamics. A set of postprocessing programs is written to evaluate the intermediate molecules and chemical reactions. On the basis of these evaluations, the reaction rates, reactive Hugoniot curves, and detonation wave profile are calculated. The detonation velocity and detonation pressure are determined as 9984 m/s and 38.3349 GPa, in agreement with the experimental results, 9110 m/s and 39.5 GPa. The width of the reaction zone is 10 mu m, and the main products are N-2, H2O, and CO2. We find some molecules play an important role in intermediate reactions but are not exhibited in final products, such as N2O2, N2O5, and C3H3N3.
机译：通过分子动力学模拟了八氢-1,3,5,7-四硝基-1,3,5,7-四唑啉（HMX）在宽温度和压力范围内的反应过程。编写了一组后处理程序来评估中间分子和化学反应。在这些评估的基础上，计算反应速率，反应性Hugoniot曲线和爆轰波分布。测得的爆轰速度和爆轰压力为9984 m / s和38.3349 GPa，与实验结果一致，测得为9110 m / s和39.5 GPa。反应区的宽度为10微米，主要产物为N-2，H2O和CO2。我们发现一些分子在中间反应中起着重要作用，但在最终产物中却没有表现出来，例如N2O2，N2O5和C3H3N3。

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