Hi , For numerical solution, there can be few options to analyze dispersion. There is module for Heat transfer analysis in ABAQUS. You can possibly modify that. Although there are dedicated molecular dynamic software, possibly one can do without them for dispersion analysis.

Ok, I will look into it. Thank You.

For this, use CFD in ABAQUS.

You need to look at CFD software that cam handle mixing of multiple species .. such as Fluent, Star CCM+ etc..

Thank you for your suggestions.

Abaqus is purely Structural software..

Yes, it can be done in Ansys also

But in Ansys, I found that achieving solution convergence was difficult. Abaqus, I found that the solution convergence happening nicely and I could complete my work