Molecular modeling on transportation of CO2 in montmorillonite: Diffusion and permeation
文献类型：期刊论文
| 作者 | Hu, Haixiang; Xing, Yanfei; Li, Xiaochun
|
| 刊名 | APPLIED CLAY SCIENCE
 |
| 出版日期 | 2018 |
| 卷号 | 156页码:20-27 |
| 关键词 | Underground storage of CO2 Fick diffusion Clay mineral Permeability Molecular simulation |
| ISSN号 | 0169-1317 |
| DOI | 10.1016/j.clay.2018.01.019 |
| 英文摘要 | CO2 storage in underground saline aquifers is helpful to reduce CO2 emission in the atmosphere, where gas/fluid diffusion and permeation in clay mineral plays a key role in CO2 leakage and underground migration. CO2 Permeability and different fluid diffusivities in clay mineral (montmorillonite, Mt) interlayers are investigated by molecular dynamics (MD). Both CO2 and H2O self-diffusivities increase with water concentration and temperature but show a maximum at the CO2 concentration of 2 molecule/unit-cell unconventionally. The fractional free volume of Mt increases with CO2 concentration but begins to decrease if CO2 concentration exceeds 2, thus giving the reason for the above unusual CO2 self-diffusivity variation. Displacement distribution of CO2 molecules is found to be characterized by logarithmic normal distribution. The mean value of such distribution further supports the self-diffusivity dependence on CO2 concentration. M-S and Fick diffusivities of CO2 are positively related to CO2, H2O concentration and temperature. CO2 permeability is calculated by MD for the first time, which increases with CO2 pressure and H2O concentration but exhibits a turning point at temperature 360 K due to low CO2 solubility at high temperature. |
| WOS研究方向 | Chemistry ; Materials Science ; Mineralogy |
| 语种 | 英语 |
| WOS记录号 | WOS:000430620800003 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://119.78.100.198/handle/2S6PX9GI/4265]  |
| 专题 | 岩土力学所知识全产出_期刊论文 国家重点实验室知识产出_期刊论文 |
| 作者单位 | Chinese Acad Sci, Inst Rock & Soil Mech, State Key Lab Geomech & Geotech Engn |
| 推荐引用方式 GB/T 7714 | Hu, Haixiang,Xing, Yanfei,Li, Xiaochun. Molecular modeling on transportation of CO2 in montmorillonite: Diffusion and permeation[J]. APPLIED CLAY SCIENCE,2018,156:20-27. |
| APA | Hu, Haixiang,Xing, Yanfei,&Li, Xiaochun.(2018).Molecular modeling on transportation of CO2 in montmorillonite: Diffusion and permeation.APPLIED CLAY SCIENCE,156,20-27. |
| MLA | Hu, Haixiang,et al."Molecular modeling on transportation of CO2 in montmorillonite: Diffusion and permeation".APPLIED CLAY SCIENCE 156(2018):20-27. |
入库方式： OAI收割
来源：武汉岩土力学研究所
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