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I’m looking for a way to model the interactions between a liquid, a surface and various particles over the surface, in order to simulate the cleaning of said surface with different substances. My first guess was molecular dynamics, but if I remember correctly MD does not allow chemical reactions; I think it would be interesting to model those as well in order to be able to investigate the different actions of the cleaning solution, on the particles and on the surface (like etching of the surface, dissolution of the particles, etc). Is QM/MM my only option or is there another method? Is there a specific program you suggest me to use?

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  • $\begingroup$ I have a feeling you have some trouble with scale here. As far as molecules are concerned that's just dissolution and micelle formation - those "particles" are your surface. If you wanted to model macroscopic surface then single molecules would be as good as non-existent, because smallest elements of simulation would be much bigger. $\endgroup$ – Mithoron Dec 28 '18 at 21:18

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