Modeling position specific carbon isotopologue fractionation of thermogenic propane and precursors
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GRAPHICAL ABSTRACT
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PUBLIC SUMMARY
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A mathematical framework to describe carbon isotopic evolution of thermogenic propane and its precursors.
Initial fraction and isotopic signatures of different propane precursors are quantified by our model.
Source compounds distribution could impact position specific carbon isotopic signals of thermogenic propane.
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ABSTRACT
Position specific isotope analysis (PSIA) of thermogenic propane allows to track carbon isotopic compositions at different molecular positions, and thus providing new evidence to investigate propane’s origin, fate, and mechanisms of formation. However, the link between observed δ13C PSIA signals of propane and carbon isotopologue signatures of precursors in source organics still remains unclear, and understanding the underlying mechanisms requires a more sophisticated model. Here we developed a mathematical framework to simulate position specific carbon isotopologues of propane and its precursors based on mechanistic understanding of thermogenic propane’s bond-cleavage pathways. Besides, our model also allows integrating multiple signals including temperature, and isotopic characteristics of source compounds. Our model is validated by precisely reproducing propane’s experimental PSIA data obtained during cracking of different kerogens, and also correctly quantified the initial carbon isotopic signatures and the initial fraction of the different precursors in the source materials. Our model allows to include more complex reaction mechanisms to elucidate unknown reaction pathways, and could also guide and optimize future experimental studies to test different hypothesis. -
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REFERENCES
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Jin B. and Peng P. (2024). Modeling position specific carbon isotopologue fractionation of thermogenic propane and precursors. The Innovation Geoscience 2(1): 100054. https://doi.org/10.59717/j.xinn-geo.2024.100054
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Jin B. and Peng P. (2024). Modeling position specific carbon isotopologue fractionation of thermogenic propane and precursors. The Innovation Geoscience 2(1): 100054. https://doi.org/10.59717/j.xinn-geo.2024.100054
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Figure 1.
Reaction network and bond-cleavage pathways of thermogenic propane and its precursors’ isotopologues
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Figure 2.
Temporal trends of propane production and associated compound specific and position specific carbon isotope fractionation during thermolysis of Type I and II kerogens
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Figure 3.
Temporal trend of site preference (SP) values, and δ13Ca and δ13Cb correlations of propane released during cracking of Type I and II kerogens
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Figure 4.
Simulated δ13Ca and δ13Cb correlations of propane released during cracking of Type I kerogen containing different fraction of precursor A and precursor B
