Realistic molecular model of kerogen's nanostructure

Realistic molecular model of kerogen's nanostructure

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 betw...

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Bibliographic Details
Published in:Nature materials 2016-05, Vol.15 (5), p.576-582
Main Authors: Bousige, Colin, Ghimbeu, Camélia Matei, Vix-Guterl, Cathie, Pomerantz, Andrew E, Suleimenova, Assiya, Vaughan, Gavin, Garbarino, Gaston, Feygenson, Mikhail, Wildgruber, Christoph, Ulm, Franz-Josef, Pellenq, Roland J-M, Coasne, Benoit
Format: Article
Language:eng
Subjects:
Backbone
Crossovers
Hydrocarbons
Kerogen
Mathematical models
Nanostructure
Nanostructured materials
Panels
Physics
Rocks
Shale
Shale gas
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Summary: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 sp(2)/sp(3) hybridization ratio, entails a crossover from plastic-to-brittle rupture mechanisms.
ISSN:1476-1122
1476-4660