Material simulations of dielectric polymers and nanocomposites
Title: Material simulations of dielectric polymers and nanocomposites
DNr: SNIC 2017/1-427
Project Type: SNIC Medium Compute
Principal Investigator: Mikael Unge <mikun@kth.se>
Affiliation: Kungliga Tekniska högskolan
Duration: 2017-10-30 – 2018-11-01
Classification: 10407 10406 10304
Keywords:

Abstract

Simulations at atomistic scale will be done to study electrical and mechanical properties of polymer. In particular semi-crystalline polymers like polyethylene (PE) and nanocomposites will be investigated. Due to the large scale structures in these material the number of atoms in relevant minimum structures are in the order of thousands up to millions. Molecular Dynamics (MD) will be used to relax structures, linear-scaling Density Functional Theory (DFT) for electronic properties and kinetic Monte Carlo (KMC) for charge transport.