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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 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 terrestrial organic matter: lignin and cellulose. In agreement with results from pyrolysis experiments, we show that lignin 1 produces twice as much kerogen and five times more methane than cellulose. In addition , while ex-cellulose kerogen is relatively stiff and almost non porous, ex-lignin kerogen, despite having 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.
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Lea Atmani, Pierre-Louis Valdenaire, Roland J.-M. Pellenq, Christophe Bichara, Henri van Damme, et al.. Simulating the Geological Fate of Terrestrial Organic Matter: Lignin vs Cellulose. Energy and Fuels, American Chemical Society, 2020, 34 (2), pp.1537-1547. ⟨10.1021/acs.energyfuels.9b03681⟩. ⟨hal-02491070⟩

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