Simulating the Geological Fate of Terrestrial Organic Matter: Lignin vs Cellulose
| Autor: | Jean-Marc Leyssale, Christophe Bichara, Henri Van Damme, Pierre-Louis Valdenaire, Franz J. Ulm, Adri C. T. van Duin, Lea Atmani, Roland J.-M. Pellenq |
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| Přispěvatelé: | MultiScale Materials Science for Energy and Environment, Aix Marseille Université (AMU)-Massachusetts Institute of Technology (MIT)-Centre National de la Recherche Scientifique (CNRS), Centre Interdisciplinaire de Nanoscience de Marseille (CINaM), Aix Marseille Université (AMU)-Centre National de la Recherche Scientifique (CNRS), Pennsylvania State University (Penn State), Penn State System, Institut des Sciences Moléculaires (ISM), Université Montesquieu - Bordeaux 4-Université Sciences et Technologies - Bordeaux 1 (UB)-École Nationale Supérieure de Chimie et de Physique de Bordeaux (ENSCPB)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-Aix Marseille Université (AMU), Université Montesquieu - Bordeaux 4-Université Sciences et Technologies - Bordeaux 1-École Nationale Supérieure de Chimie et de Physique de Bordeaux (ENSCPB)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS) |
| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
General Chemical Engineering
Energy Engineering and Power Technology 02 engineering and technology 021001 nanoscience & nanotechnology Methane Matrix (geology) [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry chemistry.chemical_compound Fuel Technology 020401 chemical engineering Terrestrial organic matter chemistry Chemical engineering 13. Climate action [SDU.STU.GC]Sciences of the Universe [physics]/Earth Sciences/Geochemistry Kerogen Lignin 0204 chemical engineering Cellulose 0210 nano-technology Porosity Pyrolysis |
| Zdroj: | Energy & Fuels Energy & Fuels, 2020, 34 (2), pp.1537-1547. ⟨10.1021/acs.energyfuels.9b03681⟩ Energy and Fuels Energy and Fuels, American Chemical Society, 2020, 34 (2), pp.1537-1547. ⟨10.1021/acs.energyfuels.9b03681⟩ |
| ISSN: | 0887-0624 1520-5029 |
| DOI: | 10.1021/acs.energyfuels.9b03681⟩ |
| Popis: | International audience; 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. |
| Databáze: | OpenAIRE |
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