Coupling between Polymer Conformations and Dynamics Near Amorphous Silica Surfaces: A Direct Insight from Atomistic Simulations.

ABSTRACT: The dynamics of polymer chains in the polymer/solid interphase region have been a point of debate in recent years. Its understanding is the first step towards the description and the prediction of the properties of a wide family of commercially used polymeric-based nanostructured materials. Here, we present a detailed investigation of the conformational and dynamical features of unentangled and mildly entangled cis-1,4-polybutadiene melts in the vicinity of amorphous silica surface via atomistic simulations. Accounting for the roughness of the surface, we analyze the properties of the polymer chains as a function of their distance from the silica slab, their conformations and the chain molecular weight. Unlike the case of perfectly flat and homogeneous surfaces, the monomeric translational

SUBMITTER: Bacova P 

PROVIDER: S-EPMC8401719 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature