The inhibition study is the best method to the corrosion control. I have many studies about mechanism of inhibitor and apply adsorption isotherm, in addition to thermodynamic and kinetic calculations. But I would like to learn about modeling of adsorption such as Quantum mechanical calculations, density functional theory (DFT) or any other program.
Dear Rana,
Not sure if this answers your question: you could use DFT, semi-empirical or even force field methods to calculate adsorption and migration energies of atoms and molecules on your surfaces. These can then be used in a kinetic Monte Carlo model describing adsorption.
Best wishes,
Fedor
Dear Goumans
Thanks for your response , can you provide me some details about these program and if possible papers contain these models.
Best Regards
Dear Rana, there are various codes that will allow you to run periodic DFT, DFTB or force field calculations. I can of course point you to our software (ADF modeling suite) but there are other options out there. Just Google a bit. Perhaps you can even find papers studying similar systems.
Best wishes, Fedor
Hi,
It's important to know the best imagine the surface of the metal that uses with organic compounds as corrosion inhibitors and takes in your mind the solvent effect as well as the coordinate of reaction, you can check the attached file.
- Badges
- Science topic
- Similar topics
- Physical Sciences
- Quantum Physics
- Quantum Mechanics