Molecular Structure Modeling of Heavy Oil Thermal Upgrading

Presented By

Ghoncheh Rasouli - Virtual Materials

Conference: Galveston 2016

Accurately predicting the performance and yields of heavy oil upgrading has been an ongoing challenge within industry. This is mainly caused by the vast variety of potential ways to characterize the heavier
cuts of a feedstock like the residue and asphaltene within a model. Further to this challenge is how to
use this information to predict the kinetic rates and pathways of this material during mild, medium, or
severe thermal cracking.

This presentation will review the requirements for a rigorously predictive simulator environment where
the physical and transport properties trend with respect to the oil’s thermal and chemical interactions.
Topics specifically covered will be heavy oil physical property calculations within mixtures, kinetic
reaction rates, and phase equilibrium considerations during upgrading. A combination of all of these
being possible to calculate with use of a molecular structure based modeling environment.

Example industrial application will also be reviewed with focus on liquid yield changes due to increased
or decreased recycle ratio of converted to fresh feed. This will conclude with how characterization data
of heavy oil feedstock can be best used to create an appropriate molecular mixture representation
within the model that creates the predictive nature of the simulation.

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