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CO气体在5000K和25GPa条件下的动力学研究

DOI: 10.11858/gywlxb.2009.02.009, PP. 130-136

Keywords: CO,红外光谱,径向分布函数,态密度,分子动力学

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Abstract:

利用第一性原理分子动力学方法,对炸药降解产物CO在温度5000K、压力25GPa条件下的化学过程进行了研究。计算得到的最终产物主要由C3O2、CO2和C2O2组成。通过对CO、C3O2、CO2和C2O2组成的混合物体系的振动性质进行分析,发现计算得到的红外光谱与一些理论和实验结果一致;体系的径向分布函数表明,最终产物具有高密度流体的特征;同时还分析了CO、C3O2和CO2的态密度。结果表明:CO在温度5000K、压力25GPa这一特定条件下的反应主要归因于高温高压下CO分子间的剧烈碰撞;在形成这些产物的过程中没有发现有明显的过渡态存在。

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