Surface Chemistry and Atomic-Scale Reconstruction of Kerogen–Silica Composites
Interest in gas shale, a novel source rock of natural gas, has increased tremendously in recent years. Better understanding of the kerogen-rock interaction is of crucial importance for efficient gas extraction and, hence, asset management. In this study, we explore the possible chemical bonds betwee...
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| Format: | Article |
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American Chemical Society (ACS)
2018
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| Online Access: | http://hdl.handle.net/1721.1/117523 https://orcid.org/0000-0002-7089-8069 https://orcid.org/0000-0001-5559-4190 |
| _version_ | 1811073686400139264 |
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| author | Dias Soeiro Cordeiro, M. Natália Hantal, Gyorgy Miklos Brochard, Laurent Yves Yannick Ulm, Franz-Josef Pellenq, Roland Jm |
| author2 | Massachusetts Institute of Technology. Department of Civil and Environmental Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Civil and Environmental Engineering Dias Soeiro Cordeiro, M. Natália Hantal, Gyorgy Miklos Brochard, Laurent Yves Yannick Ulm, Franz-Josef Pellenq, Roland Jm |
| author_sort | Dias Soeiro Cordeiro, M. Natália |
| collection | MIT |
| description | Interest in gas shale, a novel source rock of natural gas, has increased tremendously in recent years. Better understanding of the kerogen-rock interaction is of crucial importance for efficient gas extraction and, hence, asset management. In this study, we explore the possible chemical bonds between kerogen and silica, one of the most predominant mineral constituents of gas shale, by means of quantum chemistry. Energetically favorable bond formation reactions are found between alcoholic hydroxyl, carboxylate, and aldehyde groups, as well as aliphatic double bonds of kerogen and the silica surface. The performance of a reactive force field was also assessed in a representative set of chemical reactions and found to be satisfactory. The potential impact of bond formation reactions between the two phases on the actual kerogen-silica interface is discussed as a function of the kerogen type, maturity, and density. Finally, a methodology aiming to reconstruct realistic kerogen-silica interfaces is presented. |
| first_indexed | 2024-09-23T09:36:58Z |
| format | Article |
| id | mit-1721.1/117523 |
| institution | Massachusetts Institute of Technology |
| last_indexed | 2024-09-23T09:36:58Z |
| publishDate | 2018 |
| publisher | American Chemical Society (ACS) |
| record_format | dspace |
| spelling | mit-1721.1/1175232022-09-26T12:41:40Z Surface Chemistry and Atomic-Scale Reconstruction of Kerogen–Silica Composites Dias Soeiro Cordeiro, M. Natália Hantal, Gyorgy Miklos Brochard, Laurent Yves Yannick Ulm, Franz-Josef Pellenq, Roland Jm Massachusetts Institute of Technology. Department of Civil and Environmental Engineering Hantal, Gyorgy Miklos Brochard, Laurent Yves Yannick Ulm, Franz-Josef Pellenq, Roland Jm Interest in gas shale, a novel source rock of natural gas, has increased tremendously in recent years. Better understanding of the kerogen-rock interaction is of crucial importance for efficient gas extraction and, hence, asset management. In this study, we explore the possible chemical bonds between kerogen and silica, one of the most predominant mineral constituents of gas shale, by means of quantum chemistry. Energetically favorable bond formation reactions are found between alcoholic hydroxyl, carboxylate, and aldehyde groups, as well as aliphatic double bonds of kerogen and the silica surface. The performance of a reactive force field was also assessed in a representative set of chemical reactions and found to be satisfactory. The potential impact of bond formation reactions between the two phases on the actual kerogen-silica interface is discussed as a function of the kerogen type, maturity, and density. Finally, a methodology aiming to reconstruct realistic kerogen-silica interfaces is presented. 2018-08-24T18:50:34Z 2018-08-24T18:50:34Z 2014-01 2013-06 2018-08-21T17:50:59Z Article http://purl.org/eprint/type/JournalArticle 1932-7447 1932-7455 http://hdl.handle.net/1721.1/117523 Hantal, György, et al. “Surface Chemistry and Atomic-Scale Reconstruction of Kerogen–Silica Composites.” The Journal of Physical Chemistry C, vol. 118, no. 5, Feb. 2014, pp. 2429–38. https://orcid.org/0000-0002-7089-8069 https://orcid.org/0000-0001-5559-4190 http://dx.doi.org/10.1021/JP406329N The Journal of Physical Chemistry C Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. application/pdf American Chemical Society (ACS) Other repository |
| spellingShingle | Dias Soeiro Cordeiro, M. Natália Hantal, Gyorgy Miklos Brochard, Laurent Yves Yannick Ulm, Franz-Josef Pellenq, Roland Jm Surface Chemistry and Atomic-Scale Reconstruction of Kerogen–Silica Composites |
| title | Surface Chemistry and Atomic-Scale Reconstruction of Kerogen–Silica Composites |
| title_full | Surface Chemistry and Atomic-Scale Reconstruction of Kerogen–Silica Composites |
| title_fullStr | Surface Chemistry and Atomic-Scale Reconstruction of Kerogen–Silica Composites |
| title_full_unstemmed | Surface Chemistry and Atomic-Scale Reconstruction of Kerogen–Silica Composites |
| title_short | Surface Chemistry and Atomic-Scale Reconstruction of Kerogen–Silica Composites |
| title_sort | surface chemistry and atomic scale reconstruction of kerogen silica composites |
| url | http://hdl.handle.net/1721.1/117523 https://orcid.org/0000-0002-7089-8069 https://orcid.org/0000-0001-5559-4190 |
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