From cellulose to kerogen: molecular simulation of a geological process
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Author(s)
Atmani, Lea
Bichara, Christophe
Van Damme, Henri
van Duin, Adri C. T.
Raza, Zamaan
Truflandier, Lionel A.
Obliger, Amaël
Kralert, Paul G.
Leyssale, Jean-Marc
Pellenq, Roland Jm
Date Issued
October 2017
Journal
Chemical Science
Publisher
Royal Society of Chemistry (RSC)
Citation
Atmani, Lea et al. “From Cellulose to Kerogen: Molecular Simulation of a Geological Process.” Chemical Science 8, 12 (2017): 8325–8335
Version
Final published version
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 demonstrates 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.
MIT Department
Massachusetts Institute of Technology. Department of Civil and Environmental Engineering
Terms of Use
Creative Commons Attribution-NonCommercial 3.0 Unported
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DOI of Published Version
https://doi.org/10.1039/C7SC03466K
