Coarse-Grained Potentials of Poly(vinyl alcohol)/Graphene Oxide Interfaces

Graphene oxide (GO)-based polymer composites have attracted more and more interest due to their excellent mechanical and physical properties, in which the dispersion and content of GO dominate these properties. However, it is an enormous challenge to exactly understand interfacial interactions between GO and polymers and obtain their properties using all-atom (AA) molecular dynamics (MD) simulations owing to the huge computational cost. In this study, we construct the coarse-grained (CG) potentials of poly­(vinyl alcohol) (PVA) melts and GO as well as PVA/GO interfaces based on hybrid iterative Boltzmann inversion and force matching methods. The established CG potentials are further validated by the density distribution and wetting behaviors of PVA melts on the GO surface, which are of great help toward describing the thermodynamic properties of GO-based PVA composites. The present CG models improve the computational efficiency by an order of magnitude, and the CG framework is also transferrable to other interfacial systems.