In this project, a kinetic model was developed to predict evaporation-rate constants of compounds as a function of gas chromatography (GC) retention index.
The model can be applied to predict chromatograms of ignitable liquids at any evaporation level, alleviating the need to perform experimental evaporations. Previous work demonstrated good predictive accuracy of the model for petroleum distillate liquids and gasoline. In the current work, the kinetic model was applied to ignitable liquids of the isoparaffinic, naphthenic--paraffinic, and aromatic ASTM classes. Predicted extracted ion profiles (EIPs) were generated in addition to TICs for each liquid, and good predictive accuracy of the model was demonstrated with PPMC coefficients as high as 0.9983. Reference collections containing predicted TICs and EIPs of single-blind samples and large-scale burn samples were compared to the reference collections; in all cases, the correct ASTM liquid class was identified.
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