Adhesion between graphite and modified polyester surfaces: A theoretical study

被引:43
|
作者
Henry, DJ [1 ]
Yiapanis, G [1 ]
Evans, E [1 ]
Yarovsky, I [1 ]
机构
[1] RMIT Univ, Melbourne, Vic 3001, Australia
来源
JOURNAL OF PHYSICAL CHEMISTRY B | 2005年 / 109卷 / 36期
关键词
D O I
10.1021/jp0523524
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
This study examines the adhesion of graphite to functionalized polyester surfaces using a range of qualitative and quantitative measures of theoretical adhesion. Modifications to the polyester surfaces include the addition of hydroxyl, carboxyl, or fluorine substituents with coverages of 0.4 and 0.9 groups per nml. In each case, the introduction of substituents to the surface of the polyester was calculated to lead to reduced adhesion to graphite. Effects of surface relaxation on adhesion are studied by employing different simulation protocols. The theoretical results suggest one mechanism to reduce adhesion to carbonaceous solids is to increase atomic roughness using strongly hydrophilic or alternatively strongly hydrophobic substituents.
引用
收藏
页码:17224 / 17231
页数:8
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