Title:	Molecular Orbital Models of Triboelectric Effect
DNr:	NAISS 2024/22-661
Project Type:	NAISS Small Compute
Principal Investigator:	Mohamed Helal <mohamed.helal@miun.se>
Affiliation:	Mittuniversitetet
Duration:	2024-05-15 – 2025-06-01
Classification:	10304
Keywords:

Abstract

Based on the amazing phenomenon, triboelectric effect, mechanical energy can be converted into electricity. This extraordinary behaviour takes place in materials cosisting of different dielectrics placed between two electrodes leading to creation of surface charges. These tribocharges extends the applications of these materials to various fields. This can be explained through quantum tunneling as ell as molecular orbital theories. In the current project we, theoretically, calculate the molecular orbitals of some dielectrics with different and find out the correlation between their triboelectrification and the orbital energies then experimentally verify the conclusions from the theoretical calculations. The theoretical part will be done by computational codes e.g. Gaussian, VASP and Quantum ESPRESSO using the HPC. ln-depth study both theoretically and experimentally could afford more information on how the triboelectrification correlated to the dielectric materials properties.