Hydration of clays at the molecular scale: the promising perspective of classical density functional theory

  • Guillaume Jeanmairet, Virginie Marry, Maximilien Levesque, Benjamin Rotenberg, Daniel Borgis
  • Molecular Physics, April 2014, Taylor & Francis
  • DOI: 10.1080/00268976.2014.899647

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.

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.

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http://dx.doi.org/10.1080/00268976.2014.899647

The following have contributed to this page: Maximilien Levesque