scholarly journals Identification and Quantification of Hydrocarbon Functional Groups in Gasoline Using 1H-NMR Spectroscopy for Property Prediction

Molecules ◽  
2021 ◽  
Vol 26 (22) ◽  
pp. 6989
Author(s):  
Abdul Gani Abdul Jameel

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 1H 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, CH2 and CH3), naphthenic CH-CH2 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).

1996 ◽  
Vol 4 (1) ◽  
pp. 69-74 ◽  
Author(s):  
Jerome Workman

The use of infrared spectroscopy [including near infrared (NIR) spectroscopy] for the analysis of petroleum product analysis has become an essential component of hydrocarbon processing and refining since the mid-1940s. Early scientific literature identified absorption band positions for a variety of hydrocarbon functional groups from pure compounds to complex mixtures. The short wavelength NIR region (generally designated as 750–1100 nm), and the long-wavelength NIR region (1100–2500 nm) have been explored for their relative chemical information content with respect to hydrocarbon fuel mixtures. The functional groups of methyl, methylene, carbon–carbon, carbon–oxygen (including carbonyl), and aromatic (C–H) are measured directly using NIR spectroscopy. NIR spectroscopy combined with multivariate calibration has resulted in the reported analysis of numerous fuel components. The scientific literature has reported varied success for the measurement of RON (research octane number), MON (motor octane number), PON (pump octane number), cetane, cloud point, MTBE ( tert-Butyl methyl ether), RVP (Reid vapour pressure), ethanol, API, bromine number, lead, sulphur, aromatics, olefins and saturates content in such products as gasoline, diesel fuels, and jet fuels. This review paper summarises the foundational work using near-infrared for hydrocarbon fuels measurement beginning in 1938.


1990 ◽  
Vol 4 (2) ◽  
pp. 152-156 ◽  
Author(s):  
David J. Cookson ◽  
Brian E. Smith

Fuel ◽  
1978 ◽  
Vol 57 (9) ◽  
pp. 521-528 ◽  
Author(s):  
J SOLASH ◽  
R HAZLETT ◽  
J HALL ◽  
C NOWACK

Author(s):  
Xiaoyu Wang ◽  
Tinghao Jia ◽  
Lun Pan ◽  
Qing Liu ◽  
Yunming Fang ◽  
...  

AbstractThe development of advanced air transportation has raised new demands for high-performance liquid hydrocarbon fuels. However, the measurement of fuel properties is time-consuming, cost-intensive, and limited to the operating conditions. The physicochemical properties of aerospace fuels are directly influenced by chemical composition. Thus, a thorough investigation should be conducted on the inherent relationship between fuel properties and composition for the design and synthesis of high-grade fuels and the prediction of fuel properties in the future. This work summarized the effects of fuel composition and hydrocarbon molecular structure on the fuel physicochemical properties, including density, net heat of combustion (NHOC), low-temperature fluidity (viscosity and freezing point), flash point, and thermal-oxidative stability. Several correlations and predictions of fuel properties from chemical composition were reviewed. Additionally, we correlated the fuel properties with hydrogen/carbon molar ratios (nH/C) and molecular weight (M). The results from the least-square method implicate that the coupling of H/C molar ratio and M is suitable for the estimation of density, NHOC, viscosity and effectiveness for the design, manufacture, and evaluation of aviation hydrocarbon fuels.


2015 ◽  
Vol 10 (6) ◽  
pp. 1934578X1501000
Author(s):  
Thierry Acafou Yapi ◽  
Jean Brice Boti ◽  
Antoine Coffy Ahibo ◽  
Sylvain Sutour ◽  
Ange Bighelli ◽  
...  

The chemical composition of a leaf oil sample from Ivoirian Xylopia staudtii Engler & Diels (Annonaceae) has been investigated by a combination of chromatographic [GC(RI)] and spectroscopic (GC-MS, 13C NMR) techniques. Thirty-five components that accounted for 91.8% of the whole composition have been identified. The oil composition was dominated by the furanoguaiadienes furanoguaia-1,4-diene (39.0%) and furanoguaia-1,3-diene (7.5%), and by germacrene D (17.5%). The composition of twelve other leaf oil samples demonstrated qualitative homogeneity, but quantitative variability. Indeed, the contents of the major components varied substantially: furanoguaia-1,4-diene (24.7–51.7%) and germacrene D (5.9–24.8%). The composition of X. staudtii leaf oil is close to that of X. rubescens leaf oil but varied drastically from those of the essential oils isolated from other Xylopia species. 13C NMR spectroscopy appeared as a powerful and complementary tool for analysis of sesquiterpene-rich essential oils.


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