摘要
采用分子动力学（MD）模拟方法研究了单链聚苯乙烯（PS）在石墨表面的吸附．模拟结果表明，吸附后PS在平行于石墨表面的方向可视为准二维椭圆结构，并且在此方向上的均方回转半径值（R^2∥）与其所含单体数目（N）具有指数关系R^2∥～N^2v，指数2v约等于1．04；最后指出PS吸附过程的主要驱动力为PS链段与表面之间的范德华作用力．
A molecular dynamics simulation was used to investigate the adsorption of single-chain polystyrene on the graphite surface. The results show that the structures of the adsorbed PS are usually elongated in shape rather than circular from the top view; there is an exponent relationship between the component of the mean square radius of gyration parallel to the surface and the number of monomers, and the exponent obtained is about 1.04; the main driving force is the van der Waals force between chain segment and surface.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2006年第7期1340-1342,共3页
Chemical Journal of Chinese Universities
基金
国家自然科学基金(批准号:20333050和20303007)资助
关键词
聚苯乙烯
石墨表面
吸附
分子动力学模拟
Polystyrene
Graphite surface
Adsorption
Molecular dynamics simulation
