Dr Ernane de Freitas Martins
The use of molecular modelling to investigate the performance of corrosion inhibitors can provide significant gain to the proposal of new and more efficient inhibitors. Although its use has increased over the last few years, the most commonly used models still do not consider some important aspects, such as solvent effects and the stability of the proposed inhibitors when a potential is applied. To address these gaps, we propose using a new approach that combines density functional theory (DFT), non-equilibrium Green's functions (NEGFs), and a quantum mechanics/molecular mechanics (QM/MM) method to include a realistic number of solvent molecules. Our project’s end goal is the best characterisation thus far of the metal/solvent/corrosion inhibitor interface.
The project was conducted in conjunction with the Catalan Institute of Nanoscience and Nanotechnology (ICN2, Spain).
Corrosion inhibitors, corrosion of steel pipes in a soil environment, photocatalysts for CO2 hydrogenation, nano-sensing, optical sensing.
Acknowledgement of Country
RMIT University acknowledges the people of the Woi wurrung and Boon wurrung language groups of the eastern Kulin Nation on whose unceded lands we conduct the business of the University. RMIT University respectfully acknowledges their Ancestors and Elders, past and present. RMIT also acknowledges the Traditional Custodians and their Ancestors of the lands and waters across Australia where we conduct our business - Artwork 'Sentient' by Hollie Johnson, Gunaikurnai and Monero Ngarigo.
Acknowledgement of Country
RMIT University acknowledges the people of the Woi wurrung and Boon wurrung language groups of the eastern Kulin Nation on whose unceded lands we conduct the business of the University. RMIT University respectfully acknowledges their Ancestors and Elders, past and present. RMIT also acknowledges the Traditional Custodians and their Ancestors of the lands and waters across Australia where we conduct our business.