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

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

doi:10.1021/acs.energyfuels.9b03681

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

Journal Article · 16 January 2020 · Energy and Fuels

DOI: https://doi.org/10.1021/acs.energyfuels.9b03681 · OSTI ID:1617884

Atmani, Lea ^[1]; Valdenaire, Pierre-Louis ^[2];

^[2]; Bichara, Christophe ^[3]; Van Damme, Henri ^[2];

^[4]; Ulm, Franz J. ^[2];

^[5]

Aix-Marseille Univ., Marseille (France); Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); University of Utah
Aix-Marseille Univ., Marseille (France); Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Aix-Marseille Univ., Marseille (France)
Pennsylvania State Univ., University Park, PA (United States)
Aix-Marseille Univ., Marseille (France); Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Univ. Bordeaux (France)

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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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Multi-Scale Fluid-Solid Interactions in Architected and Natural Materials (MUSE); Univ. of Utah, Salt Lake City, UT (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: SC0019285

OSTI ID:: 1617884

Journal Information:: Energy and Fuels, Journal Name: Energy and Fuels Journal Issue: 2 Vol. 34; ISSN 0887-0624

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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