Predicted diesel ignitability index based on the molecular structures of hydrocarbons
Predicted diesel ignitability index based on the molecular structures of hydrocarbons
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DOI：
10.1177/1468087415612612
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发表时间：
2016-09-01
影响因子：
2.5
通讯作者：
Shibata, Gen
中科院分区：
文献类型：
--
作者：
Ogawa, Hideyuki;Nishimoto, Hideyuki;Shibata, Gen
通过对碳氢化合物中键结构相关参数作为解释变量、十六烷值作为响应变量的多元回归分析，建立了柴油燃烧的预测可燃性指数（预测柴油可燃性指数）。用于计算的十六烷值和分子结构已知的 116 种碳氢化合物。七类碳原子数：CM（主链碳原子）、C-SL（侧链碳原子数超过5个）、C-1A（单苯环碳原子）、C-2A（双苯环碳原子）、C-NA（环烷苯环碳原子）、C-1N（单饱和六元环碳原子）、C-2N（双饱和六元环碳原子）环）-包括在内。预测柴油可燃性指数用这七个参数表示为以下方程：PDI 指数 = 3.95C(M) + 0.99C(SL) - 3.99C(1A) - 3.31C(2A) - 2.56C(NA) - 2.15C(1N) - 0.96C(2N) + 25.7 预测柴油可燃性指数的方程包括一维每个分子结构变量的单项式，表明该变量对可燃性的定量影响。预测的柴油可燃性指数与十六烷值之间具有良好的相关性，决定系数 R-2 为 0.82。该模拟通过柴油发动机中 31 种碳氢化合物和气液混合物的点火延迟进行了验证。在此处检查的所有三个进气氧浓度下，预测的柴油可燃性指数与测量的点火延迟的相关性比十六烷值更好。特别是，在低进气氧浓度下，低十六烷值燃料的十六烷值和点火延迟之间存在显着的分散，其中预测的柴油可燃性指数显示出小得多的分散。
A predicted ignitability index for diesel combustion (the predicted diesel ignitability index) has been established with multiple regression analysis of parameters related to the bond structures in hydrocarbons as explanatory variables and the cetane numbers as a response variable. There were 116 hydrocarbons with known cetane numbers and molecular structures used for the calculations. The numbers of carbon atoms for the seven categories-CM (carbon in a main-chain), C-SL (carbon in a side-chain longer than five atoms), C-1A (carbon in a single-benzene ring), C-2A (carbon in a double-benzene ring), C-NA (carbon in a naphtheno-benzene ring), C-1N (carbon in a single-saturated six-membered ring), and C-2N (carbon in a double-saturated six-membered ring)-were included. The predicted diesel ignitability index was expressed with these seven parameters in the following equationPDI index = 3.95C(M) + 0.99C(SL) - 3.99C(1A) - 3.31C(2A) - 2.56C(NA) - 2.15C(1N) - 0.96C(2N) + 25.7The equation of the predicted diesel ignitability index comprises one-dimensional mono-nominal formulas for each molecular structure variable, suggesting the quantitative influence of the variable on the ignitability. There is good correlation between the predicted diesel ignitability index and the cetane number, showing the coefficient of determination with an R-2 of 0.82. The simulation was validated with the ignition delays of 31 blends of hydrocarbons and gas to liquid in a diesel engine. The predicted diesel ignitability index showed better correlations with the measured ignition delays than the cetane number at all three intake oxygen concentrations examined here. Especially, at a low intake oxygen concentration, there was significant scattering between the cetane number and the ignition delay for low cetane number fuels, where the predicted diesel ignitability index showed much smaller scattering.