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From cellulose to kerogen: molecular simulation of a geological process

Abstract

The process by which organic matter decomposes deep underground to form petroleum and its underlying kerogen matrix has so far remained a no man’s land to theoreticians, largely because of the geological (Myears) timescale associated with the process. Using reactive molecular dynamics and an accelerated simulation framework, the replica exchange molecular dynamics method, we simulate the full transformation of cellulose into kerogen and its associated fluid phase under prevailing geological conditions. We observe in sequence the fragmentation of the cellulose crystal and production of water, the development of an unsaturated aliphatic macromolecular phase and its aromatization. The composition of the solid residue along the maturation pathway strictly follows what is observed for natural type III kerogen and for artificially matured samples under confined conditions. After expulsion of the fluid phase, the obtained microporous kerogen possesses the structure, texture, density, porosity and stiffness observed for mature type III kerogen and a microporous carbon obtained by saccharose pyrolysis at low temperature. As expected for this variety of precursor, the main resulting hydrocarbon is methane. The present work thus demonstrate that molecular simulations can now be used to assess, almost quantitatively, such complex chemical processes as petrogenesis in fossil reservoirs and, more generally, the possible conversion of any natural product into bio-sourced materials and/or fuel.

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Publication details

The article was received on 08 Aug 2017, accepted on 10 Oct 2017 and first published on 10 Oct 2017


Article type: Edge Article
DOI: 10.1039/C7SC03466K
Citation: Chem. Sci., 2017, Accepted Manuscript
  • Open access: Creative Commons BY-NC license
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    From cellulose to kerogen: molecular simulation of a geological process

    L. Atmani, C. Bichara, R. Pellenq, H. Van Damme, A. C.T. van Duin, Z. Raza, L. Truflandier, A. Obliger, P. Kralert, F. Ulm and J. Leyssale, Chem. Sci., 2017, Accepted Manuscript , DOI: 10.1039/C7SC03466K

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