Toward the Understanding of Stress-Induced Mineral Dissolution via Molecular Scale Simulations
| Autor: | Lihai Zhang, Wenhui Duan, Stephan Matthäi, Shu Jian Chen, Yubing Ouyang, Weiqiang Chen |
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| Rok vydání: | 2020 |
| Předmět: |
Stress induced
Compaction 02 engineering and technology Slip (materials science) 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials Molecular dynamics General Energy Chemical physics Physical and Theoretical Chemistry 0210 nano-technology Contact area Nanoscopic scale Dissolution Quartz |
| Zdroj: | The Journal of Physical Chemistry C. 124:19166-19173 |
| ISSN: | 1932-7455 1932-7447 |
| DOI: | 10.1021/acs.jpcc.0c06300 |
| Popis: | Stress-induced mineral dissolution at contacts is a critical geophysical process in a broad spectrum of phenomena such as earthquake slip weakening, petroleum migration, and rock deformation. However, there is limited understanding of how this geophysical process originates from the grain-to-grain contacts on a nanoscale. In this study, we simulated the contact process of two quartz asperities in water and present a specially designed molecular dynamics (MD)-based scheme to quantify the dissolution tendency at contacts. Our results suggest that a water layer between the two asperities persists even when the quartz crystals are highly deformed. The MD simulation allowed us to evaluate the thermodynamic activity of the formation of silica species in the solution near the quartz surface. Different from the fact that minerals dissolve significantly at contacts, the finding indicates that only a small region of the contact area adjacent to the center of contacts dissolves first. |
| Databáze: | OpenAIRE |
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