Exxonmobil Research and Engineering Company

Kaiyuan He

Roland Bernard Saeger

Roland B Saeger

Methods for generating molecular formula distributions beyond a predetermined threshold for a petroleum stream are disclosed. An initial molecular formula distribution within a predetermined threshold is obtained for a petroleum stream. A correlation between two or more molecular properties of the initial molecular formula distribution is identified, and the initial molecular formula distribution is extrapolated beyond the predetermined threshold along the correlation. The extrapolated molecular formula is renormalized based on renormalization data obtained from the sample. The renormalized molecular formula distribution can then be blended with the initial molecular formula distribution, reconciled to secondary analytical measurements, and/or used to create a model of composition and/or a molecular composition-based model of a resid upgrading process. Systems for implementing the methods are also disclosed.

System and method to generate molecular formula distributions beyond a predetermined threshold for a petroleum stream

Method for determining the composition of a material, including obtaining a reference model of composition (MoC) of the material based on a molecular formula distribution of the material, and reconciling, using at least one computer processor, the reference MoC to match at least one target property of the material, is provided. The reference MoC can be expressed as a combination of molecular lumps with associated reference percent. The reconciliation can be carried out using by constrained optimization of information entropy, and the optimization can be performed on a more coarse-grained basis relative to the reference MoC.

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Bridgewater, NJ, United States of America

Kaiyuan He