Can we conduct DFT studies for Ionic Liquids with Amines at various concentrations? If so, how can we proceed with these studies? Additionally, what parameters, besides IR, NMR, and HOMO-LUMO, can be calculated for Ionic Liquids through DFT investigations?
The liquid phase is the most difficult one for quantum chemistry to handle, but it is possible to do so.
You need to work with periodic boundary conditions, otherwise you introduce a surface with its own surface energy contributions.
Since liquids never occur at 0 K and stationary single-point-DFT is essentially 0 K physics, you will probably require molecular dynamics which even for low-level DFT ist quite expensive, so additional approximations like DFTB or embedding procedures will be required.
With respect to concentration-dependency: the lower the concentration gets, the larger your cells for the periodicity will have to get.
Here is a DFTB-MD example:
Article Concentration-Dependent Solvation Structure and Dynamics of ...
Sulfuric acid in water is of course less expensive than your combination, so in your case the answer would be "it's possible, but very expensive".
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