Heavy-Oil Surrogate Formulation Based on Ft-Icr Ms Analysis

Abstract
Generally, surrogate molecules are used to represent complex oil mixtures for property predictions and kinetic model development. The aim of a surrogate formulation is to represent the chemical and physical properties of a complex oil matrix with a single molecule or only a few species. The chemical kinetic model of the proposed surrogate can be used to simulate oil behavior in different scenarios such as pyrolysis and oxidation. However, the surrogate formulation of heavy oils requires a characterization using many chemical analytical techniques, which are expensive, time-consuming, and hard to interpret. This study presents a new heavy oil surrogate formulation methodology based only on high-resolution mass spectrometry. The methodology was used to identify surrogate molecules for two heavy oils obtained from Saudi Arabia. The results show that high resolution mass spectrometry can be used to estimate elemental composition and agree with functional groups estimated using nuclear magnetic resonance additionally, surrogate molecules can predict the physical properties of both oils via quantitative structural property calculations. This study is expected to facilitate the estimation of surrogate molecules for heavy oils without the requirement for multiple analytical techniques, which will reduce the time, cost, and subjectivity associated with conventional approaches.

Citation
Guevara, E., Alabbad, M., Chatakonda, O., Kloosterman, J., Middaugh, J., Zhang, W., Emwas, A.-H., & Sarathy, M. (2022). Heavy-Oil Surrogate Formulation Based on Ft-Icr Ms Analysis. SSRN Electronic Journal. https://doi.org/10.2139/ssrn.4313216

Acknowledgements
This work was supported by Air Products and the KAUST Clean Combustion Research Center. Facilities in the KAUST Core Labs were used. We acknowledge Dr. Younes Mourad of Saudi Aramco for help in providing the VRO sample.

Publisher
Elsevier BV

DOI
10.2139/ssrn.4313216

Additional Links
https://www.ssrn.com/abstract=4313216

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