DFT for intermolecular force in chitosan-based coating

NAISS 2023/22-73


NAISS Small Compute

Principal Investigator:

Chenxi Li


Kungliga Tekniska högskolan

Start Date:


End Date:


Primary Classification:

10402: Physical Chemistry




Self-healing anti-corrosion coating technology has become an important developing direction for metal anti-corrosion strategy. Chitosan, deacetylated form of the second most abundant natural polysaccharide chitin, is a resource abundant biopolymer that is recovered mainly from marine crustacean waste. To further improve the respective mechanical, barrier, catalytical, amphiphilic, or multifunctional properties, chitosan has been modified through chemical crosslinking or physical entrapment with functional moieties. Our lab has synthesized several compounds which can modify the basic chitosan coating to improve the anti-corrosion property. In this project, we want to explore the detailed chemical kinetic study of our synthesized chitosan-based coating to understand the reaction mechanism. We plan to use DFT calculation to simulate the reaction process and the intermediates. We will also compare the intermolecular force between our compounds, chitosan, and water molecule. It is possible to predict and design novel chitosan-based anti-corrosive surface coatings if we can understand the reaction in detail better. And the DFT calculation for compounds with more than 50 atoms needs long-time complex calculations, so strong computing resources are essential for us.