Title:	molecular orbital for contact electrification analysis
DNr:	NAISS 2025/5-766
Project Type:	NAISS Medium Compute
Principal Investigator:	Renyun Zhang <renyun.zhang@miun.se>
Affiliation:	Mittuniversitetet
Duration:	2026-03-01 – 2027-01-01
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 orbitals of different polymers at neutral and different charge states are of interest to be calculated. Based on the results, we may be able to analyze the contact electrification of the materials. We are running project NAISS 2025/22-693. However, the allocated resource could not fulfil the demand now. The reason is that we have submitted a manuscript to Nature Communications, and the reviewers proposed new calculations that significantly increased the resource demands. Therefore, we apply this medium project.