Surface adsorption stduies on Magnesium carbonate slabs
Title: Surface adsorption stduies on Magnesium carbonate slabs
SNIC Project: SNIC 2020/5-294
Project Type: SNIC Medium Compute
Principal Investigator: Meysam Pazoki <meysam.pazoki@gmail.com>
Affiliation: Uppsala universitet
Duration: 2020-06-01 – 2021-06-01
Classification: 10304
Keywords:

Abstract

Here we will study the adsorption of an organic molecule on the Magnesium carbonate surface for cosmetic applications. At the begining we work on the surface by itself and then we look at adsorption configurations and adsorption enrgies by Density functional theory method implemented in VASP and Quantum Espresso. An independent study on the adsorbant molecules would be performed in Gausian as well. Here we work on a new mesoporous material based on MgCO3 called Upsalite which has been already in market for the cosmetic and sport applications.