I am checking the interaction of hydrotalcite layer with nitrate but my layer show strain all the time. please suggest to equilibrate the layer?

30 May 2023 1 7K Report

I am checking the interaction of hydrotalcite and nitrate in the Forcite material studio. Please suggest methods that would help to equilibrate the layer. As the layer get strained.

Ranylson Marcello Leal Savedra

Dear Maria Ali

Evaluating the figure you provided, I assume that it is a condensed phase system. However, there are many spaces between the molecules in a layer that should have water and nitrate. I believe that your model is inconsistent to apply a methodology that requires periodic boundary conditions.

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