@article {195, title = {Realistic molecular model of kerogen{\textquoteright}s nanostructure}, journal = {Nature Materials}, year = {2016}, month = {Feb-01-2016}, abstract = {

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.

Kerogen in organic-rich shale formations.

Reconstruction of molecular models of kerogens.

Experimental validation of the molecular models.

Elastic properties of molecular models of kerogen.

}, issn = {1476-1122}, doi = {10.1038/nmat4541}, author = {Bousige, Colin and Ghimbeu, Cam{\'e}lia Matei and Vix-Guterl, Cathie and Pomerantz, Andrew E. and Suleimenova, Assiya and Vaughan, Gavin and Garbarino, Gaston and Feygenson, Mikhail and Wildgruber, Christoph and Franz-Josef Ulm and Roland Jean-Marc Pellenq and Benoit A. Coasne} }