molecular orbital for contact electrification analysis

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Dnr:

NAISS 2024/22-655

Type:

NAISS Small Compute

Principal Investigator:

Renyun Zhang

Affiliation:

Mittuniversitetet

Start Date:

2024-05-18

End Date:

2025-06-01

Primary Classification:

10304: Condensed Matter Physics

Webpage:

Allocation

Centre Storage at NSC: 500 GiB
Tetralith at NSC: 10 x 1000 core-h/month

Abstract

This project is going to use Gaussian to calculate the HOMO and LUMO orbitals, and the dielectric constant of different polymers. The HOMO and LUMO orbital of different polymers at neutral and different charge states are interested to be calculated. Based on the results, we may be able to analyze the contact electrification of the materials.