Zhang Hongzhi R, Eddings Eric G, Sarofim Adel F
Department of Chemical Engineering, The University of Utah, Salt Lake City, Utah 84112, USA.
Environ Sci Technol. 2008 Aug 1;42(15):5615-21. doi: 10.1021/es702536e.
To study the formation of air pollutants and soot precursors (e.g., acetylene, 1,3-butadiene, benzene, and higher aromatics) from aliphatic and aromatic fractions of gasoline fuels, the Utah Surrogate Mechanisms is extended to include submechanisms of gasoline surrogate compounds using a set of mechanism generation techniques. The mechanism yields very good predictions of species concentrations in premixed flames of n-heptane, isooctane, benzene, cyclohexane, olefins, oxygenates, and gasoline using a 23-component surrogate formulation. The 1,3-butadiene emission comes mainly from minor fuel fractions of olefins and cyclohexane. The benzene formation potential of gasoline components shows the following trends as functions of (i) chemical class: n-paraffins < isoparaffins < olefins < naphthalenes < alkylbenzenes < cycloparaffins < toluene; (ii) carbon number: n-butane < n-pentane < n-hexane; and (iii) branching: n-hexane < isohexane < 2,2,4-trimethylpentane < 2,2,3,3-tetramethylbutane. In contrast, fuel structure is not the main factor in determining acetylene formation. Therefore, matching the benzene formation potential of the surrogate fuel to that produced by the real fuel should have priority when selecting candidate surrogate components for combustion simulations.
为了研究汽油燃料的脂肪族和芳香族馏分形成空气污染物和烟尘前体（如乙炔、1,3 - 丁二烯、苯和高级芳烃）的情况，利用一套机理生成技术将犹他替代机理扩展到包括汽油替代化合物的子机理。该机理使用23组分替代配方，对正庚烷、异辛烷、苯、环己烷、烯烃、含氧化合物和汽油的预混火焰中的物种浓度给出了很好的预测。1,3 - 丁二烯排放主要来自烯烃和环己烷的少量燃料馏分。汽油组分的苯生成潜力呈现出以下趋势，作为（i）化学类别：正构烷烃＜异链烷烃＜烯烃＜萘＜烷基苯＜环烷烃＜甲苯；（ii）碳原子数：正丁烷＜正戊烷＜正己烷；以及（iii）支化：正己烷＜异己烷＜2,2,4 - 三甲基戊烷＜2,2,3,3 - 四甲基丁烷。相比之下，燃料结构不是决定乙炔形成的主要因素。因此，在为燃烧模拟选择候选替代组分时，使替代燃料的苯生成潜力与实际燃料产生的苯生成潜力相匹配应具有优先性。
