Title:	Material simulations of dielectric polymers
DNr:	SNIC 2018/3-456
Project Type:	SNIC Medium Compute
Principal Investigator:	Mikael Unge <mikun@kth.se>
Affiliation:	Kungliga Tekniska högskolan
Duration:	2018-11-01 – 2019-03-01
Classification:	10407 10406
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) 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, Density Functional Theory (DFT) for electronic properties and kinetic Monte Carlo (KMC) for charge transport.