@article {570,
	title = {Poroelasticity of Methane-Loaded Mature and Immature Kerogen from Molecular Simulations},
	journal = {Langmuir},
	volume = {34},
	year = {2018},
	month = {Nov-13-2018},
	pages = {13766 - 13780},
	abstract = {<p>While hydrocarbon expulsion from kerogen is certainly the key step in shale oil/gas recovery, the poromechanical couplings governing this desorption process, taking place under a significant pressure gradient, are still poorly understood. Especially, most molecular simulation investigations of hydrocarbon adsorption and transport in kerogen have so far been performed under the rigid matrix approximation, implying that the pore space is independent of pressure, temperature, and fluid loading, or in other words, neglecting poromechanics. Here, using two hydrogenated porous carbon models as proxies for immature and overmature kerogen, that is, highly aliphatic hydrogen-rich vs highly aromatic hydrogen-poor models, we perform an extensive molecular-dynamics-based investigation of the evolution of the poroelastic properties of those matrices with respect to temperature, external pressure, and methane loading as a prototype alkane molecule. The rigid matrix approximation is shown to hold reasonably well for overmature kerogen even though accounting for flexibility has allowed us to observe the well-known small volume contraction at low fluid loading and temperature. Our results demonstrate that immature kerogen is highly deformable. Within the ranges of conditions considered in this work, its density can double and its accessible porosity (to a methane molecule) can increase from 0 to \&sim;30\%. We also show that these deformations are significantly nonaffine (i.e., nonhomogeneous), especially upon fluid adsorption or desorption.</p>
},
	keywords = {ADSORPTION-INDUCED DEFORMATION; ORGANIC-MATTER; COMPETITIVE ADSORPTION; NANOPOROUS MEDIA; POROUS CARBONS; GLASSY-CARBON; COAL; TRANSPORT; SORPTION; MODEL},
	issn = {0743-7463},
	doi = {10.1021/acs.langmuir.8b02534},
	url = {http://pubs.acs.org/doi/10.1021/acs.langmuir.8b02534},
	author = {Obliger, Ama{\"e}l and Valdenaire, Pierre-Louis and Capit, Nicolas and Franz-Josef Ulm and Roland Jean-Marc Pellenq and Jean-Marc Leyssale}
}
