Simulating the Geological Fate of Terrestrial Organic Matter: Lignin vs Cellulose

L Atmani and PL Valdenaire and RJM Pellenq and C Bichara and H Van Damme and ACT van Duin and FJ Ulm and JM Leyssale, ENERGY & FUELS, 34, 1537-1547 (2020).

DOI: 10.1021/acs.energyfuels.9b03681

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.

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