Modeling the Effect of Maturity on the Elastic Moduli of Kerogen Using Atomistic Simulations

A Kashinath and M Szulczewski and AH Dogru, ENERGY & FUELS, 34, 1378-1385 (2020).

DOI: 10.1021/acs.energyfuels.9b03221

The mechanical properties of kerogen, the organic constituent of shale source rocks, change as it becomes progressively buried under sediment over geologic time. While these changes are due to both mechanical and chemical mechanisms, the individual impact of these mechanisms is poorly understood. In this work, we use atomistic models to isolate how the elastic properties of kerogen change with maturity. Our results show that increases in kerogen density upon burial are accommodated by proportional increases in the stacking of polyaromatic islands present in its structure. The increased stacking leads to the formation of pi-pi stacking bonds, which correlates to the increases in the elastic moduli. These results are useful for several reasons. First, they provide an estimate of Poisson's ratio for kerogen over a range of densities and maturities. Second, the results demonstrate how atomistic modeling can be applied to gain new insight into the relationship between kerogen structure and its mechanical properties. Third, the agreement between the elastic moduli measured via simulation and experiment shows that atomistic methods can be utilized to accurately characterize kerogen, which is important for building accurate rock models for hydraulic fracturing simulation.

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