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

• Tipo: Artigo em Revista Científica Internacional
• Data: 2014

Autores

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

Revista

Título: Journal of Physical Chemistry C

Vol. 118

Páginas: 2429-2438

ISSN: 1932-7447

Editora: American Chemical Society

Indexação

ISI Web of Knowledge - 23 Citações

Scopus - 26 Citações

Classificação Científica

FOS: Ciências da engenharia e tecnologias > Engenharia dos materiais

Outras Informações

ID Authenticus: 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.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 10