低碳有机胺汽油抗爆剂的理论研究比较

Theoretical Study and Comparison of Antiknock Performance of Low-carbon Amine

为改善汽油性能,需加入一定量的抗爆剂,抗爆性则是最重要的性能指标.选取低碳有机胺类作为对比研究对象,对能量、电离势、前线分子轨道等多个影响抗爆性能的因素进行了较为详细的理论计算和比较研究,从理论上了解低碳有机胺抗爆性能与其微观特性间的关系.

To improve the properties of gasoline, some addictives have to be added into it. Antiknock is the most important quality index of gasoline. In this paper, low-carbon amine is selected as research object. The energy, ionization potential, frontier molecular orbit have been computed and compared in detail, all of which affect the antiknock performance. From analysis, the relationship between antiknock agents and their microcosmic characters has been obtained.