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

Abstract

: 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.

Elastic Modulus of a Polymer Nanodroplet: Theory and Experiment

“…Whereas adsorption and deformation of isolated polymer droplets have attracted considerable attention through experimental techniques, − ranging from light scattering to scanning electron microscopy (SEM) and atomic force microscopy (AFM), theoretical and computational approaches ,− have fallen behind, with the exception of molecular dynamics − (MD) and Monte Carlo − (MC) simulations, which offer treatments from a microscopic viewpoint and are usually limited to short time scales for equilibration and to length scales in the 10 nm range . Structures usually examined in experiments can be larger by 1 order of magnitude or more, calling for an alternative approach.…”

Nascent Crystallization of a Growing Chain on a Catalyst Surface: A Nonequilibrium Molecular Dynamics Simulation Study

“…Besides simulating crystallization, many works focused on the properties of the single polymer chain in vacuum or in dilute solution adsorbed on a substrate. The structural and thermodynamic characteristics of a single chain or a few chains, for instance, the adsorbed chain conformation, density distribution, , torsional angle distribution as well as the trans-gauche transition times could be analyzed in detailed by MC or MD simulation. MD also has been used to probe the chain dynamics, such as the adsorption process of a short chain from solution onto a solid surface and chain conformational relaxation behavior .…”