QM/MM Dynamics Study of the Augmenting Effects of Reduced Graphene Oxide Towards the Butadiene Acrylonitrile Copolymer Matrix and Self-Repair of the Enhancer.

ABSTRACT: This study utilizes QM/MM Born-Oppenheimer Molecular Dynamics in order to model the process of intermolecular binding between reduced graphene oxide (rGO) and butadiene-acrylonitrile copolymer (PBDAN) with a monomer ratio of 2:1. This research aims to elucidate the structural reasons behind the enhancing properties of the substrate, focusing on the polymer matrix. The behavior of each phase was examined and discussed. More importantly, the intermolecular interactions within the interphase zone of adsorption were investigated on an atomic scale. We found and characterized 58 such instances, grouped into hydrogen bonds and three types of stacking: π-π, σ-π, and σ-n. Each occurrence was analyzed through the use of radial distribution functions. Five spontaneous chemical processes within the r

SUBMITTER: Kalchevski DA 

PROVIDER: S-EPMC12844241 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature