Coarse-grained thermal conductivity
Dnr:
NAISS 2026/4-1573
Type:
NAISS Small
Principal Investigator:
Movaffaq Kateb
Affiliation:
Luleå tekniska universitet
Start Date:
2026-09-14
End Date:
2027-10-01
Primary Classification:
10304: Condensed Matter Physics
Webpage:
Allocation
- Klemming at PDC: 500 GiB
- Arrhenius Disk at NAISS: 250 GiB
- Dardel-GPU at PDC: 200 GPU-h/month
- Arrhenius GPU at NAISS: 80 GPU-h/month
Abstract
In an earlier project we begin development of new force fields for coarse-grained modeling of materials. This project will be devoted to determining thermal conductivity using coarse-grained force fields i.e. force fields developed in earlier project NAISS 2025/22-421 and current project NAISS 2026/4-654 will be used for thermal conductivity calculation. Due to the nature of our problem( core-shell nanowire geometry) and type of the force field, we are forced to use GPUMD package that is the only available tool that implemented correct formula of heat flux for 3-body force fields. The rest of tools like lammps using a formula based on pair potentials.