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

Lea Atmani, Pierre Louis Valdenaire, Roland J.M. Pellenq, Christophe Bichara, Henri Van Damme, Adri C.T. Van Duin, Franz J. Ulm, Jean Marc Leyssale

Research output: Contribution to journalArticlepeer-review

10 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)1537-1547
Number of pages11
JournalEnergy and Fuels
Issue number2
StatePublished - Feb 20 2020

All Science Journal Classification (ASJC) codes

  • Chemical Engineering(all)
  • Fuel Technology
  • Energy Engineering and Power Technology


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