Chemical weathering mechanism of Albite-rich rocks in Grottoes under an acidic environment: An atomistic view from ReaxFF simulation
文献类型：期刊论文
| 作者 | Wang, Junxia |
| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 2022-08-01 |
| 卷号 | 211 |
| 关键词 | ReaxFF simulation Grottoes Dissociation Breakage Migration |
| ISSN号 | 0927-0256 |
| 英文摘要 | This current ReaxFF simulation provides atomic-level monitoring of the reaction details as well as dynamics of Albite under acidic solution over a nanosecond time scale. 30% H-O bond dissociation in 10% H2SO4 solution and similar to 0.9% Si-O/Al-O bonds breakage in Albite during 20 ps was evaluated according to the time evolution of number of H-O bonds, Si-O and Al-O bonds at a higher temperature of 323 K. The breakage of Si-O/Al-O bonds within the tetrahedron configuration makes Na atoms be less restricted within the network and generates open channel for Na migration, resulting in further diffusion to the Albite-water interface and complete release into the aqueous medium. A consecutive dissociation of H2SO4 can further accelerate the formation of SO42- products as the H dissociate from H2SO4 molecules. The migrated Na cations tend to combine with SO42- and form Na-SO4 ions pair, leading to a complicated zigzag motion in 3D space and a migration trend towards the aqueous me-dium along Z-axis direction and a sharp peak at 2.3 angstrom in Na-O pair RDF. |
| 学科主题 | Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000807751100004 |
| 出版者 | ELSEVIER |
| 源URL | [http://119.78.100.198/handle/2S6PX9GI/34705]  |
| 专题 | 中科院武汉岩土力学所 |
| 作者单位 | Chinese Academy of Sciences; Wuhan Institute of Rock & Soil Mechanics, CAS |
| 推荐引用方式 GB/T 7714 | Wang, Junxia. Chemical weathering mechanism of Albite-rich rocks in Grottoes under an acidic environment: An atomistic view from ReaxFF simulation[J]. COMPUTATIONAL MATERIALS SCIENCE,2022,211. |
| APA | Wang, Junxia.(2022).Chemical weathering mechanism of Albite-rich rocks in Grottoes under an acidic environment: An atomistic view from ReaxFF simulation.COMPUTATIONAL MATERIALS SCIENCE,211. |
| MLA | Wang, Junxia."Chemical weathering mechanism of Albite-rich rocks in Grottoes under an acidic environment: An atomistic view from ReaxFF simulation".COMPUTATIONAL MATERIALS SCIENCE 211(2022). |
入库方式： OAI收割
来源：武汉岩土力学研究所
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