@article{13ea6bbdfb0a4d128bbd32d3dfb680b4,
title = "Simulating the Geological Fate of Terrestrial Organic Matter: Lignin vs Cellulose",
abstract = "While shale gas has become a major source of energy, a more sustainable recovery requires a better understanding of the gas/kerogen matrix interactions. Here, we use replica exchange molecular dynamics to investigate the geological conversion of two important classes of gas-forming constituents of the terrestrial organic matter: lignin and cellulose. In agreement with results from pyrolysis experiments, we show that lignin produces twice as much kerogen and 5 times more methane than cellulose. In addition, while ex-cellulose kerogen is relatively stiff and almost nonporous, ex-lignin kerogen, despite having a very similar composition and bonding, is an order of magnitude more compliant due to the presence of large micropores. The obtained results can potentially improve the nanoscale brick of bottom-up models of shale gas recovery.",
author = "Lea Atmani and Valdenaire, {Pierre Louis} and Pellenq, {Roland J.M.} and Christophe Bichara and {Van Damme}, Henri and {Van Duin}, {Adri C.T.} and Ulm, {Franz J.} and Leyssale, {Jean Marc}",
note = "Funding Information: This work was supported by the Game-Changer Shell project enabled through MIT Energy Initiative and by CNRS and Aix-Marseille University foundation (AMIDEX). It was granted access to the HPC resources of [TGCC/CINES/IDRIS] under the allocation 2016-A0040910065 made by GENCI (Grand Equipement National de Calcul Intensif). Some of the MD simulations presented here were also performed using the facilities of the M{\'e}socentre de Calcul Intensif en Aquitaine (MCIA). ACTvD acknowledges support from the Multi-Scale Fluid-Solid Interactions in Architected and Natural Materials (MUSE), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award #DESC0019285 for ReaxFF force field development for carbon-based materials. J.-M.L. gratefully acknowledges Philippe Aurel for his help with the structural analysis codes. Funding Information: This work was supported by the Game-Changer Shell project enabled through MIT Energy Initiative and by CNRS and Aix-Marseille University foundation (AMIDEX). It was granted access to the HPC resources of [TGCC/CINES/IDRIS] under the allocation 2016-A0040910065 made by GENCI (Grand Equipement National de Calcul Intensif). Some of the MD simulations presented here were also performed using the facilities of the M?socentre de Calcul Intensif en Aquitaine (MCIA). ACTvD acknowledges support from the Multi-Scale Fluid-Solid Interactions in Architected and Natural Materials (MUSE), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science Basic Energy Sciences under Award #DESC0019285 for ReaxFF force field development for carbon-based materials. J.-M.L. gratefully acknowledges Philippe Aurel for his help with the structural analysis codes. Publisher Copyright: Copyright {\textcopyright} 2020 American Chemical Society.",
year = "2020",
month = feb,
day = "20",
doi = "10.1021/acs.energyfuels.9b03681",
language = "English (US)",
volume = "34",
pages = "1537--1547",
journal = "Energy & Fuels",
issn = "0887-0624",
publisher = "American Chemical Society",
number = "2",
}