Title:	molecular orbital for contact electrification analysis
DNr:	NAISS 2024/22-655
Project Type:	NAISS Small Compute
Principal Investigator:	Renyun Zhang <renyun.zhang@miun.se>
Affiliation:	Mittuniversitetet
Duration:	2024-05-18 – 2025-06-01
Classification:	10304
Keywords:

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.