Dear Ayoub Najem

Yes, it is highly possible as can seen from the outputs of recently published article by the Rachid Oukhrib et al.[1]. The inhibitory effects of five novel inhibitors were evaluated theoretically against corrosion of copper surface in an acidic environment. They used the molecular dynamics simulation to describe the different probable interactions such as van der Waals and electrostatic interactions between the five inhibitors and Cu surface. Density functional theory calculations were also carried out to exhibit the intrinsic properties and reactivates of these inhibitors. This means that such theoretical evaluation for the inhibitors anti-corrosion activity is going on. The review by José A. Rodríguez et al. [2] published just about two months before the article in [1] pointed in that the "Technological advancement, the creation of more sophisticated computer software for analysis, together with experimental and mathematical techniques have allowed the creation of various mathematical models in which different molecular features have been considered to predict the corrosion inhibition percentages of a series of structurally similar molecules."

Now, it is clear from the above explanations that the use of software, computer simulation, or modeling to investigate the inhibitors efficiency is a feasible task.

Best regards…

[1]https://www.nature.com/articles/s41598-021-82927-5

[2]Article Mathematical Models Generated for the Prediction of Corrosio...

Dear Dr. Ayoub Najem ,

I dare to say that the study of the inhibitory power on a substrate and its mechanism of action are crucial and very important points.

I am not opposed to simulations or modeling of the system but, in my opinion, classical tests are absolutely necessary (electrochemical, morphological and chemical analysis of surfaces after axposition, etc.) in an environment as similar to the real one as the exposure, monitoring the trend over time and evaluating which is the best concentration to use.

Good luck for your interesting research and my best regards, Pierluigi Traverso (CNR-IAS-Genoa).

Yes you can. It is significant to mention here that the phenomenon of corrosion,i.e., mass loss/dissolution rate in an aqueuous solution, of a metallic substrate with or without the presence of corrosion inhibitors is basically can be matmematically described as a mass transport phenomenon in which the mathematical model can not only be non-linear,i.e.,dependent on more than one variables such as temperature,amount of inhibitor, flow rate of the aquuous solutions, and so on, but also dynamic ,time dependent. In this case, a numerical method is needed to solve/approximate such mathematical model with known initial boundary conditions that can exprimentally be determined. Therefore, a computer and a computer software are needed to approximate the solution,i.e. corrosion proviles, of the mathematical model,i.e., differential equations not analytical equations.

Otherwise, if the mathematical model is analytical equation ,i.e.,linear and not dynamic,then one can use a computer and a software to interphase with the electrochemical system of the corrosion experiment to control/run how the experiment should be conducted.

Dear Ayoub Najem ,

The use of computer modelling in the evaluation of corrosion inhibitors is definitely an interesting area of study. I would recommend the work of Anton Kokalj and co-workers for the modelling of corrosion inhibitors.

Two examples of his articles are linked below but I recommend looking at his other work as it may pertain to you.

Article Study Of Mercaptobenzimidazoles As Inhibitors For Copper Cor...

Article Simplistic correlations between molecular electronic propert...

As Pierluigi Traverso already stated, it is typically a good idea to incorporate both modelling and experimental work in your investigation. The correlation to experimental work will ensure you have incorporated important details as they may pertain to your model.

Best regards,

Leo Monaco