Structure and Dynamics of Solvated Polymers near a Silica Surface: On the Different Roles Played by Solvent

Elsa Perrin (1) , Martin Schoen (2, 3) , François-Xavier Coudert (4) , Anne Boutin (1)

1 PASTEUR - Processus d'Activation Sélective par Transfert d'Energie Uni-électronique ou Radiatif (UMR 8640)
2 TU - Technical University of Berlin / Technische Universität Berlin
3 NC State - North Carolina State University [Raleigh]
4 IRCP - Institut de Recherche de Chimie Paris

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.

Domaines: Chimie théorique et/ou physique; Polymères

Elsa Perrin, Martin Schoen, François-Xavier Coudert, Anne Boutin. Structure and Dynamics of Solvated Polymers near a Silica Surface: On the Different Roles Played by Solvent. Journal of Physical Chemistry B, 2018, 122 (16), pp.4573-4582. ⟨10.1021/acs.jpcb.7b11753⟩. ⟨hal-02104819⟩