From cellulose to kerogen: molecular simulation of a geological process
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 ac...
| Main Authors: | , , , , , , , , , , |
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| Format: | Article |
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Royal Society of Chemistry (RSC)
2018
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| Online Access: | http://hdl.handle.net/1721.1/117470 https://orcid.org/0000-0001-5559-4190 https://orcid.org/0000-0002-7089-8069 |
| _version_ | 1826189927930396672 |
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| author | 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 Ulm, Franz-Josef |
| author2 | Massachusetts Institute of Technology. Department of Civil and Environmental Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Civil and Environmental Engineering 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 Ulm, Franz-Josef |
| author_sort | Atmani, Lea |
| collection | MIT |
| description | 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. |
| first_indexed | 2024-09-23T08:30:23Z |
| format | Article |
| id | mit-1721.1/117470 |
| institution | Massachusetts Institute of Technology |
| last_indexed | 2024-09-23T08:30:23Z |
| publishDate | 2018 |
| publisher | Royal Society of Chemistry (RSC) |
| record_format | dspace |
| spelling | mit-1721.1/1174702022-09-30T09:27:39Z From cellulose to kerogen: molecular simulation of a geological process 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 Ulm, Franz-Josef Massachusetts Institute of Technology. Department of Civil and Environmental Engineering Pellenq, Roland Jm Ulm, Franz-Josef 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. 2018-08-22T16:08:04Z 2018-08-22T16:08:04Z 2017-10 2017-08 2018-08-21T16:46:42Z Article http://purl.org/eprint/type/JournalArticle 2041-6520 2041-6539 http://hdl.handle.net/1721.1/117470 Atmani, Lea et al. “From Cellulose to Kerogen: Molecular Simulation of a Geological Process.” Chemical Science 8, 12 (2017): 8325–8335 https://orcid.org/0000-0001-5559-4190 https://orcid.org/0000-0002-7089-8069 http://dx.doi.org/10.1039/C7SC03466K Chemical Science Creative Commons Attribution-NonCommercial 3.0 Unported https://creativecommons.org/licenses/by-nc/3.0/ application/pdf Royal Society of Chemistry (RSC) Royal Society of Chemistry |
| spellingShingle | 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 Ulm, Franz-Josef From cellulose to kerogen: molecular simulation of a geological process |
| title | From cellulose to kerogen: molecular simulation of a geological process |
| title_full | From cellulose to kerogen: molecular simulation of a geological process |
| title_fullStr | From cellulose to kerogen: molecular simulation of a geological process |
| title_full_unstemmed | From cellulose to kerogen: molecular simulation of a geological process |
| title_short | From cellulose to kerogen: molecular simulation of a geological process |
| title_sort | from cellulose to kerogen molecular simulation of a geological process |
| url | http://hdl.handle.net/1721.1/117470 https://orcid.org/0000-0001-5559-4190 https://orcid.org/0000-0002-7089-8069 |
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