Molecular simulation on Cs, Rb retention in Na/K-montmorillonite interlayer coupling clay swelling/collapse
文献类型：期刊论文
| 作者 | Zhou, Mengzi2; Lu, Xiancai2; Chen, Meng1 ; Li, Qin2; Wang, Kai2; Liu, Xiandong2
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| 刊名 | APPLIED GEOCHEMISTRY
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| 出版日期 | 2025 |
| 卷号 | 178页码:15 |
| 关键词 | Cs Rb Retention Cation selectivity Montmorillonite Molecular simulation |
| ISSN号 | 0883-2927 |
| DOI | 10.1016/j.apgeochem.2024.106249 |
| 英文摘要 | A key issue about radioactive waste disposal and nuclear accident contamination control is the retention of radionuclides in clay minerals. The cation (Cs+, Rb+, Na+, K+) selectivity in montmorillonite (Mt) interlayers have not been quantitatively studied. This work employs classical molecular dynamics (CMD) to systematically investigate the interlayer structure, swelling properties, diffusion dynamics, and cation exchange processes. The selectivity of alkali ions within the interlayer space coupled with clay swelling/collapse under different water activity (a(w)) and cation activity, has been quantified. Both Cs-, Rb-Mt demonstrate a monolayer hydrate configuration as the most stable state. The mobility of intercalated species, as indicated by self-diffusion coefficients, exhibits a stepwise trend with increasing water content. The cationic selectivity within the interlayer follows the order Cs+ > Rb+ > K+ > Na (+) at a(w) = 1.0. The logarithm values of the selectivity coefficients for Cs/Rb relative to Na/K are as follows: logK(c)(Cs/K) = 0.73, logK(c)(Cs/Na) = 1.62, logK(c)(Rb/K) = 0.62, and logK(c)(Rb/Na) = 1.57 at a(w) = 1.0. A model correlating selectivity coefficients with water activity has been proposed. It is noted that Cs+ and Rb+ ions tend to accumulate within the interlayer as water activity decreases, and interlayer Rb+ competes with Cs+ for exchange positions at low water activity. These results can be used to quantify cationic partitioning during the remediation of radiocesium contamination in soil and weathering processes of sediments. |
| WOS研究方向 | Geochemistry & Geophysics |
| 语种 | 英语 |
| WOS记录号 | WOS:001378881600001 |
| 源URL | [http://ir.gig.ac.cn/handle/344008/81899]  |
| 专题 | 中国科学院矿物学与成矿学重点实验室 |
| 通讯作者 | Lu, Xiancai |
| 作者单位 | 1.Chinese Acad Sci, Inst Earth Sci, Guangzhou Inst Geochem, Key Lab Mineral & Metallogeny,Guangdong Prov Key L, Guangzhou 510640, Peoples R China 2.Nanjing Univ, Frontiers Sci Ctr Crit Earth Mat Cycling, Sch Earth Sci & Engn, State Key Lab Ore Deposits Res, Nanjing 210023, Jiangsu, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhou, Mengzi,Lu, Xiancai,Chen, Meng,et al. Molecular simulation on Cs, Rb retention in Na/K-montmorillonite interlayer coupling clay swelling/collapse[J]. APPLIED GEOCHEMISTRY,2025,178:15. |
| APA | Zhou, Mengzi,Lu, Xiancai,Chen, Meng,Li, Qin,Wang, Kai,&Liu, Xiandong.(2025).Molecular simulation on Cs, Rb retention in Na/K-montmorillonite interlayer coupling clay swelling/collapse.APPLIED GEOCHEMISTRY,178,15. |
| MLA | Zhou, Mengzi,et al."Molecular simulation on Cs, Rb retention in Na/K-montmorillonite interlayer coupling clay swelling/collapse".APPLIED GEOCHEMISTRY 178(2025):15. |
入库方式： OAI收割
来源：广州地球化学研究所
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