Water and Ethanol in Ferrierite at High Pressure - supporting data

dataset

posted on 2017-01-15, 02:29 authored by gloria tabacchigloria tabacchi, Rossella Arletti, Lara Gigli, Ettore Fois, Simona Quartieri, Giovanna Vezzalini

Supporting data for article:

"Irreversible Conversion of a Water–Ethanol Solution into an Organized Two-Dimensional Network of Alternating Supramolecular Units in a Hydrophobic Zeolite under Pressure"

published in:

Angewandte Chemie

DOI: 10.1002/anie.201610949 and 10.1002/ange.201610949

Contents:

1) pdb file with the coordinates of the calculated optimized structure of Si-FER(4EtOH)(8H2O) at P=0.84 GPa

2) pdb file of the calculated optimized structure of Si-FER(4EtOH)(8H2O) at P=Pamb(rev)

3) supporting information pdf file containing:

- description of the experimental procedure and further experimental results

- description of the computational procedure

- Computational data on the first-principles molecular dynamics simulations

- discussion of the results and perspectives

Popular summary of the paper at:

https://goo.gl/HxR831

Blog post explaining this paper:

https://yourmoleculardreams.blog/2017/01/18/under-pressure-from-chaos-to-order/

News article in MRS Bulletin covering this research work:

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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Keywords

X-ray diffraction X-ray data powder X-ray diffraction synchrotron-radiation zeolites porous materials ferrierite FER type zeolite computational models chemical sciences modeling and simulations first principles molecular dynamics density functional theory DFT calculations high pressure high pressure XRPD XRPD XRPD peak intensities XRPD experiments X-ray diffraction data X-ray crystallography High pressure conditions water-alcohol mixtures water ethanol Hydrogen Bond Networks hydrogen bond interaction Separation processes self-organization self-assembly supramolecular motif supramolecular organization Supramolecular Arrangements Water Clusters ethanol clusters stimuli directed self assembly compression framework types FER zeolite frameworks zeolite framework topology all-silica framework all-silica zeolites hydrophobicity hydrophobic self-assembling supramolecular systems zeolite confinement effects confinement space constraints shape selectivity effects shape selectivity constraints space confinement nanocages nanoporous nanoporous matrix size confinement nanoscience zeolite science refinement quantum chemistry calculations acqueous solution geometry optimizations structure refinements Chemical Sciences not elsewhere classified Computational Chemistry Crystallography Inorganic Chemistry not elsewhere classified Macromolecular and Materials Chemistry not elsewhere classified Molecular Physics Nanochemistry and Supramolecular Chemistry Physical Chemistry not elsewhere classified Physical Chemistry of Materials Quantum Chemistry Solid State Chemistry Solution Chemistry Supramolecular Chemistry Synthesis of Materials Theoretical and Computational Chemistry not elsewhere classified Theory and Design of Materials Computational Physics Complex Physical Systems Condensed Matter Modelling and Density Functional Theory Condensed Matter Physics Condensed Matter Physics not elsewhere classified Physical Sciences not elsewhere classified Surfaces and Structural Properties of Condensed Matter Earth Sciences not elsewhere classified Geochemistry not elsewhere classified Geophysics not elsewhere classified Mineralogy Mineralogy and Crystallography Nanomaterials Nanofabrication, Growth and Self Assembly Nanomanufacturing Nanoscale Characterisation Nanotechnology not elsewhere classified

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