Repulsive solvent-induced interaction between C60 fullerenes in water -: art. no. 011502

被引：70

作者：

Li, LW

Bedrov, D

Smith, GD

机构：

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

[2] Univ Utah, Dept Chem Engn, Salt Lake City, UT 84112 USA

来源：

PHYSICAL REVIEW E | 2005年 / 71卷 / 01期

关键词：

D O I：

10.1103/PhysRevE.71.011502

中图分类号：

O35 [流体力学]; O53 [等离子体物理学];

学科分类号：

070204 ; 080103 ; 080704 ;

摘要：

The role of water-fullerene interactions in the behavior Of C-60 in aqueous solution was investigated utilizing realistic Lennard-Jones (LJ) and repulsive Weeks-Chandler-Anderson (WCA) potentials. Strong water-fullerene dispersion interactions in the LJ potential dramatically influence the hydration of the fullerene promoting the formation of a high-density hydration shell of water. In contrast to the WCA potential, the water liquid phase between fullerenes remains stable with decreasing fullerene separation, resulting in a repulsive solvent-induced contribution to the fullerene potential of mean force.

引用

页数：4

共 34 条

[1] Effect of solute size and solute-water attractive interactions on hydration water structure around hydrophobic solutes [J].