To obtain detailed information on the potential energy, the evolution of species, the initial reaction paths, and thermal decomposition products, we conducted simulations on pyrolysis process of CL20/BTF co-crystal us...To obtain detailed information on the potential energy, the evolution of species, the initial reaction paths, and thermal decomposition products, we conducted simulations on pyrolysis process of CL20/BTF co-crystal using the ReaxFF/lg reaction force field, with temperature set at 2000 K to 3000 K. With the analysis of evolution curves of potential energy based on exponential function, we obtain the overall characteristic time. Via a description of the total package reaction with classical Arrhenius law, we obtain the activation energy of CL20/BTF co-crystal： Ea=60.8 kcal/mol. Based on the initial path of CL20/BTF co-crystal thermal decomposition we studied, we conclude that N-NO2 bond of CL20 molecules breaks first, working as a dominant role in the initial stage of thermal decomposition under the condition of different temperatures, and that all CL20 molecules completely decompose before BTF molecular regardless of different temperatures. We also find that the main products of CL20/BTF co-crystal are NO2, NO, NO3, HNO, O2, N2, H2O, CO2, N2O, and HONO, etc., on which the temperature forms certain influence.展开更多
为了揭示笼状含能材料六硝基六氮杂异伍兹烷(hexanitrohexaazaisowurtzitane,ε-CL-20)冲击感度各向异性规律,采用低梯度色散校正的反应性力场(reactive force field with low-gradient dispersion corrections,ReaxFF-lg)和分子动力学...为了揭示笼状含能材料六硝基六氮杂异伍兹烷(hexanitrohexaazaisowurtzitane,ε-CL-20)冲击感度各向异性规律,采用低梯度色散校正的反应性力场(reactive force field with low-gradient dispersion corrections,ReaxFF-lg)和分子动力学方法,分别垂直ε-CL-20的6个重要晶面(010)、(110)、(201)、(011)、(111)和(001)进行多尺度冲击加载模拟,考察体系内应力、温度以及化学反应与冲击方向的关联规律。结果表明ε-CL-20具有明显的冲击感度各向异性,6个重要晶面冲击感度强弱顺序为:(010)>(110)>(201)≈(011)>(111)>(001)。垂直于(010)晶面冲击时体系的力-热-化学响应最强、感度最高,垂直于(001)晶面冲击时体系的力-热-化学响应最弱、感度最低。以ε-CL-20不同晶面冲击响应特性为基础,总结了平面层状堆积含能材料的冲击感度各向异性规律,即当冲击方向平行于分子层时冲击感度最高,垂直于分子层时冲击感度最低。展开更多
文摘To obtain detailed information on the potential energy, the evolution of species, the initial reaction paths, and thermal decomposition products, we conducted simulations on pyrolysis process of CL20/BTF co-crystal using the ReaxFF/lg reaction force field, with temperature set at 2000 K to 3000 K. With the analysis of evolution curves of potential energy based on exponential function, we obtain the overall characteristic time. Via a description of the total package reaction with classical Arrhenius law, we obtain the activation energy of CL20/BTF co-crystal： Ea=60.8 kcal/mol. Based on the initial path of CL20/BTF co-crystal thermal decomposition we studied, we conclude that N-NO2 bond of CL20 molecules breaks first, working as a dominant role in the initial stage of thermal decomposition under the condition of different temperatures, and that all CL20 molecules completely decompose before BTF molecular regardless of different temperatures. We also find that the main products of CL20/BTF co-crystal are NO2, NO, NO3, HNO, O2, N2, H2O, CO2, N2O, and HONO, etc., on which the temperature forms certain influence.
文摘为了揭示笼状含能材料六硝基六氮杂异伍兹烷(hexanitrohexaazaisowurtzitane,ε-CL-20)冲击感度各向异性规律,采用低梯度色散校正的反应性力场(reactive force field with low-gradient dispersion corrections,ReaxFF-lg)和分子动力学方法,分别垂直ε-CL-20的6个重要晶面(010)、(110)、(201)、(011)、(111)和(001)进行多尺度冲击加载模拟,考察体系内应力、温度以及化学反应与冲击方向的关联规律。结果表明ε-CL-20具有明显的冲击感度各向异性,6个重要晶面冲击感度强弱顺序为:(010)>(110)>(201)≈(011)>(111)>(001)。垂直于(010)晶面冲击时体系的力-热-化学响应最强、感度最高,垂直于(001)晶面冲击时体系的力-热-化学响应最弱、感度最低。以ε-CL-20不同晶面冲击响应特性为基础,总结了平面层状堆积含能材料的冲击感度各向异性规律,即当冲击方向平行于分子层时冲击感度最高,垂直于分子层时冲击感度最低。
