CAS OpenIR  > 中科院上海应用物理研究所2011-2019年
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 PublicationSCIENTIFIC REPORTS
ISSN2045-2322
Volume3
AbstractBy 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 BySCI
Language英语
Funding Project应物所项目组
WOS IDWOS:000327881200002
Citation statistics
Cited Times:56[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/13795
Collection中科院上海应用物理研究所2011-2019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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