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

G. Hantal , Laurent Brochard (1) , M.N.D.S. Cordeiro , F.J. Ulm , R.J.M. Pellenq (2)

1 navier umr 8205 - Laboratoire Navier
2 CINaM - Centre Interdisciplinaire de Nanoscience de Marseille

The interest in gas shale, a novel source rock of natural gas, has tremendously increased in recent years. Better understanding of the kerogen/rock interaction is of crucial importance for efficient gas extraction and hence for 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 hy-droxyl, carboxylate and aldehyde groups as well as aliphatic double bonds of kerogen and the silica surface. The performance of a reactive force field is also assessed in a representative set of chemical reactions, which was found satisfactory. The potential impact of bond formation reactions between the two phases on the actual kerogen-silica interface are discussed in function of the kerogen type, maturity and density. Finally, a methodology aiming to reconstruct realistic kerogen-silica interfaces is presented.

Domaines: Science des matériaux [cond-mat.mtrl-sci]

G. Hantal, Laurent Brochard, M.N.D.S. Cordeiro, F.J. Ulm, R.J.M. Pellenq. Surface Chemistry and Atomic-Scale Reconstruction of Kerogen-Silica Composites. Journal of Physical Chemistry C, 2014, 118 (5), pp.2429-2438. ⟨hal-00975156⟩