Abstracts Book - IMRC 2018

• SA1-O023 Invited Talk
REALISTIC MOLECULAR MODEL OF KEROGEN NANOSTRUCTURE
IN GAS SHALES: HYDROCARBON ADSORPTION AND TRANSPORT
Benoit Coasne 1
1 CNRS, Laboratoire Interdisciplinaire de Physique, France.
Organic-rich shales are natural composites which consist of inorganic minerals
and a disordered nanoporous carbonaceous material, the so-called kerogen.
Despite kerogens importance as the source of hydrocarbons in shales, the
interplay between chemical, morphological and mechanical properties of this
system remains unexplored. As the environmental impact of shale gas
exploitation raises increasing societal concerns, there is strong motivation to
develop realistic molecular models of mature and immature kerogens in shale,
and to identify functional relations between geochemical, density, transport,
elastic and fracture properties.
In this work, I will report a hybrid experimental-simulation method for
reconstruction of such realistic molecular models of kerogen - considering only
the chemical specificity and experimental diffraction data as overriding
constraints [Bousige et al. Nature Materials 2016]. After showing that these
molecular models predict essential features amenable to experimental
validation, I will establish that kerogens maturation, which manifests itself
geochemically as an increase in the sp2/sp3 hybridization ratio, entails a
crossover plastic to brittle rupture mechanisms. Then, I will discuss hydrocarbon
adsorption and transport in such strongly disordered nanoporous carbons [Falk
et al. Nature Comm. 2015, Lee et al. Nature Comm. 2016].
Keywords: Kerogen and disordered nanoporous carbons, Adsorption and transport,
Molecular model and simulation
Presenting authors email: benoit.coasne@univ-grenoble-alpes.fr