Ethanol dimers and water tetramers in zeolite ferrierite at high pressure

Movie of the first-principles molecular dynamics simulation of [Si-FER(4EtOH)(8H<sub>2</sub>O)]. This composite was obtained by pressure-induced intrusion of an ethanol-water solution in the all-silica zeolite ferrierite (Si-FER). <div><br><div>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.<div>Simulation temperature: room conditions (298 K)</div><div><br></div><div>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.</div><div><br></div><div>The movie (in mp4 format) was obtained from the first-principles molecular dynamics trajectory described in the Supporting Information of 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;</div><div>DOI: 10.1002/anie.201610949 and 10.1002/ange.201610949</div><div>Link to the paper at the publisher's site can be found below.</div><div><br></div><div>A popular summary of the paper can be found at this link:</div><div><br></div><div>I've also blogged the paper at this site:</div><div></div></div></div><div><br></div><div>MRS Bulletin has covered our research with an excellent news article:</div><div><br></div>