Surface Chemistry and Atomic-Scale Reconstruction of Kerogen–Silica Composites
Source abstract
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.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Hydrocarbon exploration and reservoir analysis · Methane Hydrates and Related Phenomena · Atmospheric and Environmental Gas Dynamics
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Department of Civil and Environmental Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139, United States
REQUIMTE, Faculdade de Ciências da Universidade do Porto, Rua do Campo Alegre, 687, 4169-007 Porto, Portugal
2, The Joint CNRS-MIT Laboratory, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139, United States
CINaM-CNRS, Campus de Luminy, 13288 Marseille cedex 09, France
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