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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 2017-01-10, 01:36 authored by gloria tabacchigloria 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.
https://onlinelibrary-wiley-com.insubria.idm.oclc.org/share/FR5KMZZI7HRGXHATTTIX?target=10.1002/anie.201610949

A popular summary of the paper can be found at this link: https://goo.gl/HxR831

I've also blogged the paper at this site:
https://yourmoleculardreams.blog/2017/01/18/under-pressure-from-chaos-to-order/

MRS Bulletin has covered our research with an excellent news article:
https://www.cambridge.org/core/journals/mrs-bulletin/article/div-classtitlehigh-pressure-and-small-spaces-create-order-from-disorderdiv/7DDFCC976A75CAC0684F7C8DD6723596/core-reader

Funding

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

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    High PressureX-ray Crystallographypowder X-ray diffractionin situ powder diffractionHigh pressure conditionsseparation methodWater Clustersacqueous solutionwater-alcohol mixtureswaterethanolethanol clusterssupramolecular organizationself-assemblingstimuli-directed self assemblysupramolecular chemistrycompressionzeolitesferrieritehydrophobicall-silica frameworkzeolite frameworkframework types FERFERsilica zeolitesHydrophobic interactionshydrogen bond interactionshydrogen bondsvan der Waals interactionsexternal stimuli induced organizationself-organizationnanosciencezeolite scienceconfinementSize confinementzeolite confinement effectszeolite confinementnanoporous matrixnanoporous materialsporous materialsporous hostsdensity functional theorymodeling and simulationsFirst Principles InvestigationFirst Principles Molecular Dynamicsab initio calculationsgeometry optimizationsquantum chemistry calculationscomputational studycomputational modelsstructure refinementscrystallographyrefinementChemical Sciences not elsewhere classifiedComputational ChemistryGeochemistryInorganic Chemistry not elsewhere classifiedNanochemistry and Supramolecular ChemistryMolecular PhysicsPhysical Chemistry not elsewhere classifiedPhysical Chemistry of MaterialsQuantum ChemistrySolid State ChemistrySeparation ScienceSupramolecular ChemistryTheoretical and Computational Chemistry not elsewhere classifiedSynthesis of MaterialsTheory and Design of MaterialsEarth Sciences not elsewhere classifiedGeochemistry not elsewhere classifiedGeophysics not elsewhere classifiedComplex Physical SystemsComputational PhysicsCondensed Matter Modelling and Density Functional TheoryCondensed Matter Physics not elsewhere classifiedCondensed Matter PhysicsSurfaces and Structural Properties of Condensed MatterSynchrotrons; Accelerators; Instruments and TechniquesNanofabrication, Growth and Self AssemblyNanomaterialsNanotechnology not elsewhere classifiedMineralogyMineralogy and Crystallography

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