Atomistic simulations of polymers and nanocomposites

Dnr:

SNIC 2016/1-424

Type:

SNAC Medium

Principal Investigator:

Mikael Unge

Affiliation:

Kungliga Tekniska högskolan

Start Date:

2016-10-31

End Date:

2017-11-01

Primary Classification:

10407: Teoretisk kemi

Secondary Classification:

10406: Polymerkemi

Tertiary Classification:

10304: Den kondenserade materiens fysik

Webpage:

Allocation

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.