pressure-driven self-organization of water molecules in ferrierite

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). <div><div><br></div><div>The water molecules, initially disordered,  spontaneously organize in square tetrameric units. The water squares, once formed, remain stable - even upon returning to atmospheric pressure.</div><div><br></div><div>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.</div><div>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.</div><div>Simulation temperature: room conditions (298 K) </div><div><br></div><div>This research is described in  the paper:</div><div>"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</div><div><br></div><div>Popular summary of the research:</div><div>https://goo.gl/HxR831</div><div><br></div><div>Blog post explaining this paper:</div><div>https://yourmoleculardreams.blog/2017/01/18/under-pressure-from-chaos-to-order/<br></div><div><br></div><div>Movie of the equilibrium behaviour of the composite:</div><div>https://figshare.com/articles/Ethanol_dimers_and_water_tetramers_in_zeolite_ferrierite_at_high_pressure/4530449<br></div><div><br></div><div>Links to original research article:</div><div>http://dx.doi.org/10.1002/anie.201610949</div><div>http://dx.doi.org/10.1002/ange.201610949</div><div><br></div><div>Links to the cover picture:</div><div> http://dx.doi.org/10.1002/anie.201700219</div><div> http://dx.doi.org/10.1002/ange.201700219</div><div><br></div><div>Link to the news article in MRS Bulletin covering this work:</div><div>https://www.cambridge.org/core/journals/mrs-bulletin/article/div-classtitlehigh-pressure-and-small-spaces-create-order-from-disorderdiv/7DDFCC976A75CAC0684F7C8DD6723596/core-reader<br></div><div><br></div></div>