Molecular and Particle Scale Visualization Simulation of Surface-modified Nanomaterials

Abstract

The aggregation and dispersion structures of surface-modified nanoparticles in a solvent were visualized and analyzed using numerical simulations based on the discrete element method that takes into account the interaction between the surface-modifier and organic solvent. The interface structure between the surface-modifier and organic solvent was visualized using molecular dynamics simulations. The relationship between the interface structure and their affinity was analyzed.