Department of Chemical Engineering, King Fahd University of Petroleum & Minerals, Dhahran 31261, Saudi Arabia.
Center for Refining & Advanced Chemicals, King Fahd University of Petroleum & Minerals, Dhahran 31261, Saudi Arabia.
Molecules. 2021 Nov 19;26(22):6989. doi: 10.3390/molecules26226989.
Gasoline is one of the most important distillate fuels obtained from crude refining; it is mainly used as an automotive fuel to propel spark-ignited (SI) engines. It is a complex hydrocarbon fuel that is known to possess several hundred individual molecules of varying sizes and chemical classes. These large numbers of individual molecules can be assembled into a finite set of molecular moieties or functional groups that can independently represent the chemical composition. Identification and quantification of groups enables the prediction of many fuel properties that otherwise may be difficult and expensive to measure experimentally. In the present work, high resolution H nuclear magnetic resonance (NMR) spectroscopy, an advanced structure elucidation technique, was employed for the molecular characterization of a gasoline sample in order to analyze the functional groups. The chemical composition of the gasoline sample was then expressed using six hydrocarbon functional groups, as follows: paraffinic groups (CH, CH and CH), naphthenic CH-CH groups and aromatic C-CH groups. The obtained functional groups were then used to predict a number of fuel properties, including research octane number (RON), motor octane number (MON), derived cetane number (DCN), threshold sooting index (TSI) and yield sooting index (YSI).
汽油是从原油精炼中获得的最重要的馏分燃料之一；它主要用作汽车燃料，以推动火花点火（SI）发动机。它是一种复杂的碳氢化合物燃料，已知含有数百种不同大小和化学类别的单个分子。这些大量的单个分子可以组装成有限数量的分子部分或官能团，这些官能团可以独立地代表化学组成。识别和量化这些官能团可以预测许多燃料性能，否则这些性能可能难以通过实验测量且成本高昂。在本工作中，采用高分辨率 H 核磁共振（NMR）光谱，一种先进的结构解析技术，对汽油样品进行了分子特征化，以分析官能团。然后使用六个碳氢化合物官能团来表示汽油样品的化学组成，如下所示：石蜡基团（CH、CH 和 CH）、环烷烃 CH-CH 基团和芳烃 C-CH 基团。然后使用获得的官能团来预测许多燃料性能，包括研究法辛烷值（RON）、马达法辛烷值（MON）、衍生十六烷值（DCN）、阈值生烟指数（TSI）和产烟指数（YSI）。
