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Thermodynamic Properties and Detonation Performance for Nitro Derivatives of THDCPD by Density Functional Theory
Author(s): 
Pages: 368-375
Year: Issue:  4
Journal: CHINESE JOURNAL OF ENERGETIC MATERIALS

Keyword:  物理化学四氢双环戊二烯(THDCPD)硝基衍生物密度泛函理论热力学性质爆速爆压;
Abstract: 在B3LYP/6-31G水平上对四氢双环戊二烯(THDCPD)的系列硝基衍生物进行了几何构型优化和振动频率计算,并采用统计热力学原理求得不同温度下的热容及焓.通过设计等键反应,获得了各衍生物的标准生成焓.用Monte-Carlo方法和自编程序,基于0.001 e·bohr-3等电子密度面所包围的体积空间求得分子平均摩尔体积和理论密度.以理论计算得到的密度和标准生成焓为基础,用Kamlet-Jacobs 方程估算标题物的爆速和爆压.计算结果表明,THDCPD硝基衍生物的总能量与硝基数目有很好的线性相关性,且桥式异构体衍生物的稳定性普遍高于挂式;预计其热解引发键始于C-N键,而不是骨架C-C键的均裂;其焓随温度升高急剧增大,而热容随温度上升其增幅则逐渐减小;随衍生物中硝基数目增多, 其爆速和爆压等计算值迅速增大.
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