Adsorption of a single polymer chain on a surface: A molecular dynamics simulation study

被引:3
作者
Michel, A [1 ]
Kreitmeier, S [1 ]
机构
[1] Univ Regensburg, Inst Expt & Angew Phys, D-93040 Regensburg, Germany
关键词
simulations; molecular dynamics; adsorption; hemispheric cap; polymer single chain; trans-gauche switches;
D O I
10.1002/polb.1205
中图分类号
O63 [高分子化学(高聚物)];
学科分类号
070305 ; 080501 ; 081704 ;
摘要
We performed simulations of the physical adsorption of a single globular chain on a surface of hemispherical shape by means of molecular dynamics simulations. For the chain, we took advantage of a united atom model. Interactions within the chain were limited to stretching, bending, and torsional as well as nonbonded interactions between the nonadjacent atoms. The interaction between each chain element and the surface formation are reigned by a Lennard-Jones potential. In this article, we focused on differences in the behavior of the adsorbed globule to the free unadsorbed one particularly in two different zones of the immediate vicinity of the surface. There were strong indications for a localized acceleration of the dynamics as compared with the bulk that appears in an increase of trans-gauche switches. For explanation we came up with an adsorption scenario. Special attention was given to the shift of the percentage of trans and gauche conformations within the globule in dependence on the strength of the adsorption potential that might be related to crystallization or glass transition. (C) 2001 John Wiley & Sons, Inc.
引用
收藏
页码:2333 / 2339
页数:7
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