Predictive Modeling of Aerospace Fuel Properties Using Comprehensive Two-Dimensional Gas Chromatography with Time-Of-Flight Mass Spectrometry and Partial Least Squares Analysis

Increasingly stringent requirements for aerospace propulsion system performance, reliability, and operability motivate quantitative connections between fuel composition, physical characteristics, and system performance. Chemically accurate assessment of aviation turbine fuels (Jet-A, JP-8, etc.) and kerosene-based rocket propellants (RP-1 and RP-2) is requisite to mature these models. Comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometry (GC × GC–TOFMS) is an excellent analytical tool for measuring detailed chemical information contained in complex fuels. Additionally, multivariate data analysis methods, referred to as chemometrics, are ideally suited to relate detailed chemical information contained within the GC × GC–TOFMS data to fuel properties and performance in a predictive manner. Herein, we apply these techniques to a chemically diverse set of 74 distillate and multicomponent aerospace fuels, resulting in an improved understanding of the chemical compositional basis for physical and thermochemical behavior. Informed by GC × GC–TOFMS data, highly reliable partial least squares (PLS) models are developed and employed in the prediction of physical properties (measured separately using conventional test methods). Root-mean-square errors of cross-validation (RMSECV) were relatively low: values of 0.0450 cSt, 41.3 Btu/lbm, 0.130 mass %, and 0.0064 g/mL were obtained for viscosity, heat of combustion, hydrogen content, and density, respectively. The corresponding normalized root-mean-square errors of cross-validation (NRMSECV) were 6.01, 10.3, 8.71, and 7.12%, respectively. Investigation of the linear regression vectors (LRVs) provides valuable insight into the relationship between the chemical composition and physical properties, enabling, in principle, the model-informed selection of fuel chemical composition to achieve desired performance criteria.