Structure and Dynamics of Solvated Polymers near a Silica Surface: On the Different Roles Played by SolventClick to copy article linkArticle link copied!
- Elsa PerrinElsa PerrinPASTEUR, Département de Chimie, École Normale Supérieure, PSL University, Sorbonne Université, CNRS, 75005 Paris, FranceFakultät für Mathematik und Naturwissenschaften, Stranski-Laboratorium für Physikalische und Theoretische Chemie, Sekr. C7, Technische Universität Berlin, Straße des 17. Juni 135, 10623 Berlin, GermanyMore by Elsa Perrin
- Martin SchoenMartin SchoenFakultät für Mathematik und Naturwissenschaften, Stranski-Laboratorium für Physikalische und Theoretische Chemie, Sekr. C7, Technische Universität Berlin, Straße des 17. Juni 135, 10623 Berlin, GermanyDepartment of Chemical and Biomolecular Engineering, North Carolina State University, Engineering Building I, Box 7905, 911 Partners Way, Raleigh, North Carolina 27695, United StatesMore by Martin Schoen
- François-Xavier CoudertFrançois-Xavier CoudertChimie ParisTech, PSL University, CNRS, Institut de Recherche de Chimie Paris, 75005 Paris, FranceMore by François-Xavier Coudert
- Anne Boutin*Anne Boutin*E-mail: [email protected]PASTEUR, Département de Chimie, École Normale Supérieure, PSL University, Sorbonne Université, CNRS, 75005 Paris, FranceMore by Anne Boutin
Abstract
Whereas it is experimentally known that the inclusion of nanoparticles in hydrogels can lead to a mechanical reinforcement, a detailed molecular understanding of the adhesion mechanism is still lacking. Here we use coarse-grained molecular dynamics simulations to investigate the nature of the interface between silica surfaces and solvated polymers. We show how differences in the nature of the polymer and the polymer–solvent interactions can lead to drastically different behavior of the polymer–surface adhesion. Comparing explicit and implicit solvent models, we conclude that this effect cannot be fully described in an implicit solvent. We highlight the crucial role of polymer solvation for the adsorption of the polymer chain on the silica surface, the significant dynamics of polymer chains on the surface, and details of the modifications in the structure solvated polymer close to the interface.
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