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为了实时监测生物柴油与石化柴油混合物的十六烷值,从二者的分子结构特征入手,利用密度泛函理论计算两种柴油主要成分在太赫兹波段的振动频率,并对振动模式进行指认,初步探讨了太赫兹吸收特性与十六烷值的内在联系。结果表明,生物柴油碳链末端的酯基基团是使生物柴油的太赫兹吸收和十六烷值均高于石化柴油的主要原因,二者随着混合物中生物柴油含量的增加而单调递增。建立起了不同浓度混合燃料太赫兹吸收曲线与十六烷值的对应关系模型,以此可以通过测量两种柴油及混合燃料的太赫兹光谱来预测其十六烷值。
In order to monitor the cetane number of biodiesel and petrochemical diesel mixture in real time, the vibrational frequencies of the two diesel components in the terahertz band were calculated by using the density functional theory (DFT) The intrinsic relationship between terahertz absorption and cetane number was preliminarily discussed. The results showed that the ester group at the end of the carbon chain of biodiesel was the main reason for higher terahertz absorption and cetane number of biodiesel than that of petrodiesel. Both of them increased monotonically with the increase of biodiesel content in the mixture. The corresponding model of terahertz absorption curve and cetane number of mixed fuels with different concentrations was set up to predict the cetane number by measuring the terahertz spectra of two diesel and mixed fuels.