Surface Chemistry and Atomic-Scale Reconstruction of Kerogen–Silica Composites

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• 作者：Gy?rgy Hantal ; Laurent Brochard ; M. Natália Dias Soeiro Cordeiro ; Franz J. Ulm ; Roland J.-M. Pellenq
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：February 6, 2014
• 年：2014
• 卷：118
• 期：5
• 页码：2429-2438
• 全文大小：480K
• ISSN：1932-7455

文摘

Interest in gas shale, a novel source rock of natural gas, has increased tremendously in recent years. Better understanding of the kerogen鈥搑ock 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鈥搒ilica interface is discussed as a function of the kerogen type, maturity, and density. Finally, a methodology aiming to reconstruct realistic kerogen鈥搒ilica interfaces is presented.