SiFER_4EtOH_8H2O_084GPa.mp4 (5.8 MB)

Ethanol dimers and water tetramers in zeolite ferrierite at high pressure

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posted on 10.01.2017 by gloria tabacchi, Ettore Fois, Rossella Arletti, Lara Gigli, Simona Quartieri, Giovanna Vezzalini
Movie of the first-principles molecular dynamics simulation of [Si-FER(4EtOH)(8H2O)]. This composite was obtained by pressure-induced intrusion of an ethanol-water solution in the all-silica zeolite ferrierite (Si-FER).

The cell parameters used in the simulation are 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)

Atom colors. Si-FER framework (in sticks) - Si: yellow; O: red. Guest molecules (in van-der-Waals representation) - Ethanol: C: gray; O: red; H: white. Water: O: blue; H: white.

The movie (in mp4 format) was obtained from the first-principles molecular dynamics trajectory described in the Supporting Information of 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
Link to the paper at the publisher's site can be found below.

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