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

• Published in: Journal of polymer science. Part B, Polymer physics Vol. 39; no. 20; pp. 2333 - 2339
• Main Authors: Michel, Andreas, Kreitmeier, Stefan
• Format: Journal Article
• Language: English
• Published: New York John Wiley & Sons, Inc 15.10.2001; Wiley
• Subjects: adsorption; Applied sciences; Exact sciences and technology; hemispheric cap; molecular dynamics; Organic polymers; Physicochemistry of polymers; polymer single chain; Properties and characterization; simulations; Surface properties; trans-gauche switches; Curved interface; Computer simulation; Liquid solid adsorption; Molecular dynamics method; Theoretical study; Polymer; Conformation
• ISSN: 0887-6266; 1099-0488
• DOI: 10.1002/polb.1205

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. © 2001 John Wiley & Sons, Inc. J Polym Sci Part B: Polym Phys 39: 2333–2339, 2001