Simulation study on the critical adsorption and diffusion of polymer chains on heterogeneous surfaces with random adsorption sites

• Published in: Soft matter 2021-01, Vol.17 (4), p.1-17
• Main Authors: Yang, Qing-Hui, Qi, Hang-Kai, Yang, Xiao, Luo, Meng-Bo
• Format: Article
• Language: English
• Subjects: Adsorption; Attraction; Chains (polymeric); Diffusion; Polymers; Surface chemistry
• ISSN: 1744-683X; 1744-6848
• DOI: 10.1039/d0sm01721c

The critical adsorption and diffusion of a linear polymer chain on a heterogeneous surface with randomly distributed adsorption sites are studied using dynamic Monte Carlo simulations. Results show that the critical fraction of the adsorption sites at which critical adsorption takes place decreases exponentially with the increasing polymer-surface attraction strength and, at the same time, decreases with the increasing intra-polymer attraction strength. For adsorbed polymers with large intra-polymer attraction strength, we also find an adsorption-induced structural transition from a three-dimensional compact globule to a two-dimensional compacted pancake with an increasing fraction of adsorption sites. Anomalous sub-diffusion is observed for the adsorbed polymer diffusion on heterogeneous surfaces, in contrast to the normal diffusion on a homogeneous surface. The polymer on heterogeneous surfaces shows larger fluctuation in the total surface attraction energy and a longer waiting time. Critical adsorption, adsorption-induced structural transition, and sub-diffusion are observed for polymers on heterogeneous surfaces with randomly distributed adsorption sites.