Deep learning potential of mean force between polymer grafted nanoparticles

Abstract

Grafting polymer chains on the surfaces of nanoparticles is a well-known route to control their self-assembly and distribution in a polymer matrix. A wide variety of self-assembled structures are achieved by changing the grafting patterns on the surface of an individual nanoparticle. However, an accurate estimation of the effective potential of mean force between a pair of grafted nanoparticles that determines their assembly and distribution in a polymer matrix is an outstanding challenge in nanoscience. We address this problem via deep learning. As a proof of concept, here we report a deep learning framework that learns the interaction between a pair of single-chain grafted spherical nanoparticles from their molecular dynamics trajectory. Subsequently, we carry out the deep learning potential of mean force-based molecular simulation that predicts the self-assembly of a large number of single-chain grafted nanoparticles into various anisotropic superstructures, including percolating networks and bilayers depending on the nanoparticle concentration in three-dimensions. The deep learning potential of mean force-predicted self-assembled superstructures are consistent with the actual superstructures of single-chain polymer grafted spherical nanoparticles. This deep learning framework is very generic and extensible to more complex systems including multiple-chain grafted nanoparticles. We expect that this deep learning approach will accelerate the characterization and prediction of the self-assembly and phase behaviour of polymer-grafted and unfunctionalized nanoparticles in free space or a polymer matrix.