Study on relationships between detonation characteristics and molecular structure parameters of hydrocarbon fuels
Study on relationships between detonation characteristics and molecular structure parameters of hydrocarbon fuels
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烃类燃料爆轰特性与分子结构参数关系研究
DOI：
10.1007/s11224-020-01490-3
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发表时间：
2020-01
影响因子：
1.7
通讯作者：
Xie Lifeng
中科院分区：
文献类型：
--
作者：
Wang Yongxu;Liu Yi;Fan Baolong;Li Bin;Xie Lifeng
烃类燃料的爆轰特性是评价其安全性和保护其安全性的重要指标。为了研究烷烃同系物的爆轰特性以及不同分子能量对爆轰特性的影响，利用自行设计的激波管测量了烷烃同系物的直接爆轰临界能量（以下简称临界能量）和爆轰胞格宽度。在此基础上，利用量子化学方法计算了燃料分子的分子总能量和键离解能。通过对爆轰特性与分子能量的比较发现，对于烷烃同系物系，分子总能量与爆轰胞格宽度之间存在良好的指数关系，表明基于分子总能量可以较好地预测烷烃同系物系的爆轰感度。对碳原子数相同的气态烃类燃料（乙烷、乙烯和乙炔）也进行了额外的实验和计算。结果表明，键离解能对三种气体燃料的爆轰胞格宽度有影响。键离解能越大，胞宽越小。
Detonation characteristics of hydrocarbon fuels are important indexes for their safety evaluation and protection. To investigate the detonation characteristic of alkane homologs series and the influence of different molecular energies, alkane homologs series’ critical energy to direct detonation (hereinafter related to as critical energy) and detonation cellular width were measured by a self-designed shock tube. Then, the molecular total energy (E) and bond dissociation energy (BDE) of fuel molecules were calculated by the quantum chemistry method. After the comparison between detonation characteristics and molecular energies, it is found that for alkane homologs series, molecular total energy was found to have a good exponent relation between critical energy and detonation cellular width, which indicated that the detonation sensitivity of alkane homologs series can be predicted based on total energy of fuel molecules with preferable accuracy. Extra experiment and calculation was also carried out on gaseous hydrocarbon fuels (ethane, ethylene and acetylene) with same carbon atom number. Results indicated that the bond dissociation energy may have the impact on the detonation cellular width for these three gaseous fuels. The bigger bond dissociation energy leads to smaller cellular width.
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