Comprehensive Two-Dimensional Gas Chromatography: A Universal Method for Composition-Based Prediction of Emission Characteristics of Complex Fuels

Abstract

Liquid fuels such as gasoline, kerosene, or diesel exhibit a very complex chemical composition. The transition toward a sustainable world requires the development of novel alternatives to fossil-based light and middle distillates, leading to a further increase in the composition complexity by the introduction of chemical structures absent in fossil fuels. The transfer of fundamental knowledge on molecular behavior in combustion demands in the first place a reliable analysis of the composition of such fuels, containing hundreds of molecules and chemical structures. This study presents a universal comprehensive two-dimensional gas chromatography (GCxGC) method for the complete group-type to component-by-component analysis of fossil and alternative fuels. The emphasis was placed on the optimized separation of hydrocarbon groups in a large number of different synthetic and fossil fuels and their crude products, with simultaneous sensitive detection by mass spectrometry and flame ionization. The optimized analysis method is applicable for the full range of fossil light to middle distillates as well as various synthetic fuels. In addition to the classification and quantification of the composition in up to 20 chemical groups, the method is characterized by the fact that a component-by-component evaluation is possible. This level of detail is suitable to derive chemicophysical and combustion properties solely from the composition analysis. This is demonstrated by the prediction of the sooting behavior of 20 gasoline fuels including various types of alternative non-petroleum fractions. The sooting tendency is obtained from tabulated molecular Yield Sooting Indices (YSI). The results are successfully validated against smoke point and soot precursor species measurements from a molecular-beam mass spectrometry (MBMS) flow reactor experiment.

Binary Mixtures of Nonane and n-Alkylcyclohexanes: Densities and Speeds of Sound within the Temperature Range (288.15–333.15) K and Viscosities at 288.15, 293.15, and 298.15 K and 0.1 MPa

“…Figure 5 shows the results for the fits with significant parameters used in the fitting operation. The standard errors of these fits are less than 0.01 cm 3 •mol −1 .…”

“…Nonane is a component of petroleum-based and alternative fuels − and has been shown to make up approximately 9 mass % of Fischer–Tropsch crude oil . Its importance in fuel research is illustrated by its inclusion in pyrolysis and oxidation kinetic models for fuels and by studies that have investigated its combustion behavior alone and with other fuel components, such as methylcyclohexane and methyl octanoate. − Many studies have explored the interaction of other linear alkanes found in fuel with alkylcyclohexanes through measurements of density, viscosity, and speed of sound, − but very few measurements have been made for nonane. ,, Density and viscosity values have been measured for mixtures of nonane with methylcyclohexane up to 308.15 K, , n -butylcyclohexane up to 313.15 K, and adamantane derivatives .…”

Advances in Mass Spectrometry-Based Blood Metabolomics Profiling for Non-Cancer Diseases: A Comprehensive Review

“…Despite the rich abilities of the presented method, it is worth mentioning its drawbacks, which should be considered during routine analysis. One difficulty is distinguishing between compounds of similar classes on the chromatogram that all elute at the same time [ 18 ]. The other difficulty arises from the expensive running costs of GC×GC, which may not be efficient for analyzing a small number of samples.…”

Automatic Extension of a Semi-Detailed Synthetic Fuel Reaction Mechanism

“…Novel technical fuels consist of complex chemistry, involving many components in varying compositions [17]. To allow the chemical kinetic combustion modeling of novel fuels and their components, new reaction mechanisms need to be developed, or rather existing ones need to be extended.…”