Homopolymer Adsorption on Hexagonal Surfaces: A Replica-Exchange Monte Carlo Study. (January 2016)

• Record Type: Journal Article
• Authors: Liewehr, B; Bachmann, M
• Is Part Of: Journal of physics. Volume 686(2016)
• Publication Date: 2016-01
• Subjects: Physics -- Congresses; 530.5
• DOI: 10.1088/1742-6596/686/1/012002
• Languages: English
• ISSNs: 1742-6588

Abstract

Abstract: The adsorption behavior and thermodynamic properties of a coarse-grained flexible homopolymer, grafted on a hexagonal patterned surface, are investigated by means of parallel-tempering replica-exchange Monte Carlo simulations. In this study, the strength of the polymer-surface interaction, which is based on a standard Lennard-Jones potential, is changed systematically, mimicking different honeycomb-structured substrate materials. Utilizing specific order parameters, measured over a range of various temperatures and surface adsorption strengths, different structural phases are discriminated into classes of expanded, globular, droplet, and compact conformations. Finally, we construct the hyperphase diagram for a polymer with 55 monomers and discuss representative polymer structures.