Surface adsorption stduies on Magnesium carbonate slabs
||Surface adsorption stduies on Magnesium carbonate slabs|
||SNIC Medium Compute|
||Meysam Pazoki <firstname.lastname@example.org>|
||2020-06-01 – 2021-06-01|
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.