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

• Type: Article in International Scientific Journal
• Date: 2014

Authors

Gyoergy Hantal (Author) Other; Laurent Brochard (Author) Other; Natalia Dias Soeiro S Cordeiro (Author) FCUP; Franz J Ulm (Author) Other; Roland M Pellenq (Author) Other

Journal

Title: Journal of Physical Chemistry C

Vol. 118

Pages: 2429-2438

ISSN: 1932-7447

Publisher: American Chemical Society

Indexing

ISI Web of Knowledge - 23 Citations

Scopus - 26 Citations

Scientific classification

FOS: Engineering and technology > Materials engineering

Other information

Authenticus ID: P-009-5G7

DOI: 10.1021/jp406329n

Abstract (EN): 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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 10