Knowledge Management System Of Shanghai Institute of Applied Physics, CAS
| Ion Enrichment on the Hydrophobic Carbon-based Surface in Aqueous Salt Solutions due to Cation-pi Interactions | |
| Shi, Guosheng; Liu, Jian; Wang, Chunlei; Song, Bo（宋波）; Tu, Yusong; Hu, Jun（胡钧）; Fang, Haiping（方海平） | |
| 2013 | |
| Source Publication | SCIENTIFIC REPORTS
 |
| ISSN | 2045-2322 |
| Volume | 3 |
| Abstract | By incorporating cation-pi interactions to classic all-atoms force fields, we show that there is a clear enrichment of Na+ on a carbon-based p electron-rich surface in NaCl solutions using molecular dynamics simulations. Interestingly, Cl- is also enriched to some extend on the surface due to the electrostatic interaction between Na+ and Cl-, although the hydrated Cl--pi interaction is weak. The difference of the numbers of Na+ and Cl- accumulated at the interface leads to a significant negatively charged behavior in the solution, especially in nanoscale systems. Moreover, we find that the accumulation of the cations at the interfaces is universal since other cations (Li+, K+, Mg2+, Ca2+, Fe2+, Co-2+, Cu2+, Cd2+, Cr2+, and Pb2+) have similar adsorption behaviors. For comparison, as in usual force field without the proper consideration of cation-pi interactions, the ions near the surfaces have a similar density of ions in the solution. |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | 应物所项目组 |
| WOS ID | WOS:000327881200002 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.sinap.ac.cn/handle/331007/13795 |
| Collection | 中科院上海应用物理研究所2011-2020年 |
| Recommended Citation GB/T 7714 | Shi, Guosheng,Liu, Jian,Wang, Chunlei,et al. Ion Enrichment on the Hydrophobic Carbon-based Surface in Aqueous Salt Solutions due to Cation-pi Interactions[J]. SCIENTIFIC REPORTS,2013,3. |
| APA | Shi, Guosheng.,Liu, Jian.,Wang, Chunlei.,Song, Bo.,Tu, Yusong.,...&Fang, Haiping.(2013).Ion Enrichment on the Hydrophobic Carbon-based Surface in Aqueous Salt Solutions due to Cation-pi Interactions.SCIENTIFIC REPORTS,3. |
| MLA | Shi, Guosheng,et al."Ion Enrichment on the Hydrophobic Carbon-based Surface in Aqueous Salt Solutions due to Cation-pi Interactions".SCIENTIFIC REPORTS 3(2013). |
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| Ion Enrichment on th（732KB） | 开放获取 | CC BY-NC-SA | View Download | |||
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