<Abstrate>

Despite kerogen’s importance as the organic backbone for hydrocarbon production from

source rocks such as gas shale, the interplay between kerogen’s chemistry, morphology

and mechanics remains unexplored. As the environmental impact of shale gas rises,

identifying functional relations between its geochemical, transport, elastic and fracture

properties from realistic molecular models of kerogens becomes all the more important.

Here, by using a hybrid experimental–simulation method, we propose a panel of realistic

molecular models of mature and immature kerogens that provide a detailed picture of

kerogen’s nanostructure without considering the presence of clays and other minerals in

shales. We probe the models’ strengths and limitations, and show that they predict essential

features amenable to experimental validation, including pore distribution, vibrational

density of states and stiffness. We also show that kerogen’s maturation, which manifests

itself as an increase in the sp²/sp³ hybridization ratio, entails a crossover from

plastic-to-brittle rupture mechanisms.
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