Water and Ethanol in Ferrierite at High Pressure - supporting data

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

License

CC BY 4.0