Surface Chemistry and Atomic-Scale Reconstruction of Kerogen–Silica Composites
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14_JPCC_Surface Chemistry and Atomic-Scale Reconstruction of Kerogen–Silica Composites.pdf
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2.78 MB
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Checksum (MD5)
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Author(s)
Dias Soeiro Cordeiro, M. Natália
Hantal, Gyorgy Miklos
Brochard, Laurent Yves Yannick
Ulm, Franz-Josef
Pellenq, Roland Jm
Date Issued
January 2014
Journal
The Journal of Physical Chemistry C
Publisher
American Chemical Society (ACS)
Citation
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.
Version
Author's final manuscript
Abstract
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.
MIT Department
Massachusetts Institute of Technology. Department of Civil and Environmental Engineering
Terms of Use
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.
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DOI of Published Version
https://doi.org/10.1021/JP406329N
