Molecular dynamics simulation study of the role of evenly spaced poly(ethylene oxide) tethers on the aggregation of C60 fullerenes in water

被引：36

作者：

Bedrov, D ^{[1
]}

Smith, GD ^{[1
]}

Li, LW ^{[1
]}

机构：

[1] Univ Utah, Dept Chem Engn, Dept Mat Sci & Engn, Salt Lake City, UT 84112 USA

来源：

LANGMUIR | 2005年 / 21卷 / 12期

关键词：

D O I：

10.1021/la0504816

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The aggregation behavior of C-60 fullerenes and C-60 fullerenes with six symmetrically tethered poly(ethylene oxide) oligomers [(PEO)-6-C-60] in aqueous solutions has been studied using implicit solvent molecular dynamics simulations. Our simulations reveal that while the attraction between two (PEO)-6-C-60 fullerenes in aqueous solution is stronger and longer range than that between two bare C-60 fullerenes, the (PEO)-6-C-60 fullerenes do not phase-separate in water but rather aggregate in chainlike clusters at concentrations where unmodified fullerenes completely phase-separate.

引用

页码：5251 / 5255

页数：5

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