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 Pressure X-ray Crystallography powder X-ray diffraction in situ powder diffraction High pressure conditions separation method Water Clusters acqueous solution water-alcohol mixtures water ethanol ethanol clusters supramolecular organization self-assembling stimuli-directed self assembly supramolecular chemistry compression zeolites ferrierite hydrophobic all-silica framework zeolite framework framework types FER FER silica zeolites Hydrophobic interactions hydrogen bond interactions hydrogen bonds van der Waals interactions external stimuli induced organization self-organization nanoscience zeolite science confinement Size confinement zeolite confinement effects zeolite confinement nanoporous matrix nanoporous materials porous materials porous hosts density functional theory modeling and simulations First Principles Investigation First Principles Molecular Dynamics ab initio calculations geometry optimizations quantum chemistry calculations computational study computational models structure refinements crystallography refinement Chemical Sciences not elsewhere classified Computational Chemistry Geochemistry Inorganic Chemistry not elsewhere classified Nanochemistry and Supramolecular Chemistry Molecular Physics Physical Chemistry not elsewhere classified Physical Chemistry of Materials Quantum Chemistry Solid State Chemistry Separation Science Supramolecular Chemistry Theoretical and Computational Chemistry not elsewhere classified Synthesis of Materials Theory and Design of Materials Earth Sciences not elsewhere classified Geochemistry not elsewhere classified Geophysics not elsewhere classified Complex Physical Systems Computational Physics Condensed Matter Modelling and Density Functional Theory Condensed Matter Physics not elsewhere classified Condensed Matter Physics Surfaces and Structural Properties of Condensed Matter Synchrotrons; Accelerators; Instruments and Techniques Nanofabrication, Growth and Self Assembly Nanomaterials Nanotechnology not elsewhere classified Mineralogy Mineralogy and Crystallography

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