Hydration structure of a clay

What is it about?

We study the hydration of a clay, pyrophyllite, by means of molecular dynamics simulations and molecular density functional theory. First, we show that both methods are able to fully characterize the complex solvation structure that is made of several layers of highly oriented water. Then, we show that MDFT compares well with reference MD simulations, for a cpu-time divided by 1000.

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Why is it important?

For the first time, the hydration structure of a complex clay interface is resoled in three-dimensions by molecular density functional theory. It is shown that this method is of high interest for this kind of complex surface.