Coating Growth on Nanofibers: Multi-Scale Modeling, Simulations and Experiments

摘要

This investigation focuses on the coating of nano-tubes and nanofibers with conductive materials using plasma enhanced physical vapor deposition. We examine experimental procedures for coating electrospun polymer nanofibers with metallic materials, then dissolve the inner polymer core to yield a nanotube of the coating material. The interrelationships among processing factors is investigated from a detailed modeling approach that describes the salient physical and chemical phenomena. Solution strategies that couple continuum and atomistic models are used. At the continuum scale we describe the reactor dynamics and deposition of the coatings on the nanofibers. At the atomic level, we use quantum mechanical (QM) and molecular dynamics (MD) simulations to study the deposition mechanisms and migration of atoms in the coating.