FER_tetra_8ps.mp4 (10.92 MB)
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pressure-driven self-organization of water molecules in ferrierite

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posted on 18.01.2017, 08:41 by gloria tabacchigloria tabacchi, ettore fois, Rossella Arletti, Lara Gigli, Simona Quartieri, Giovanna Vezzalini
This movies shows the equilibration behaviour of the composite obtained by pressure-induced intrusion of an ethanol-water solution in the all-silica zeolite ferrierite (Si-FER).

The water molecules, initially disordered, spontaneously organize in square tetrameric units. The water squares, once formed, remain stable - even upon returning to atmospheric pressure.

Atom colors. Si-FER framework (in sticks) - Si: yellow; O: red. Guest molecules (in van-der-Waals representation) - Ethanol (EtOH): C: cyan; O: red; H: white. Water: O: blue; H: white.
The movie (in mp4 format) was obtained the equiibration phases of a first-principles molecular dynamics simulation of the composite. In this trajectory, the cell parameters were those experimentally determined at pressure = 0.84 GPa with the diamond anvil cell and a 1:3 ethanol-water mixture as pressure transmitting medium.
Simulation temperature: room conditions (298 K)

This research is described in the paper:
"Irreversible conversion of a water-ethanol solution in an organized two-dimensional network of alternating supramolecular units in a hydrophobic zeolite under pressure." Angewandte Chemie; DOI: 10.1002/anie.201610949 and 10.1002/ange.201610949

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Movie of the equilibrium behaviour of the composite:

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Italian MIUR ImPACT (FIRB RBFR12CLQD); University of Insubria, FAR 2014-2015