Average Molecule Construction of Petroleum Fractions Based on 1H-NMR

The calculation of chemical structures and physical properties is the basis of petroleum refining optimization. In this article, a method to build an average molecule model for hydrocarbons and petroleum fractions is developed. H-1-NMR, molecular weight, and elemental composition were used as input parameters to construct a single molecular model that represents the average chemical structure. The average molecules were constructed by assembling the average building blocks, which are a set of predefined structural fragments, covering typical hydrocarbon and heteroatom functional groups in petroleum systems. After applying a group contribution method to the derived molecule, the bulk property of a sample could be directly calculated. The method was validated by being applied to various model compounds (including paraffins, cycloalkanes, aromatics, and heteroatom-containing species), where it successfully predicted the average building blocks, unit sheets number, and physical properties. The application of this method to petroleum fractions was demonstrated. (c) 2018 American Institute of Chemical Engineers AIChE J, 65: 270-280, 2019