Derivation of Molecular Representations of Middle Distillates

Abstract

The molecular representation of hydrocarbon mixtures is critical to the advanced kinetics modeling of refining conversion processes; however, the achievement of such a representation is considered a significant challenge. The isomeric lump in a homologous series sets the analytical limit in analytical characterization of middle and heavy distillates. This paper proposes a new procedure for de-lumping detailed analytical information generated using a gas chromatography−field-ionization mass spectrometry (GC−FIMS) method into a molecular representation. As a result, concentration distributions of the various molecules in the sample of interest are calculated. This paper presents a deterministic computer-assisted procedure that automatically (i) generates hydrocarbon molecules according to literature-based set of rules, (ii) selects the hydrocarbon molecules that are most thermodynamically stable (likely to exist), (iii) optimizes the three-dimensional geometry of those molecules and calculates their thermod...