Published February 11, 2021 | Version v1
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Supporting molecular data for High rate nanofluidic energy absorption in porous zeolitic frameworks

Authors/Creators

  • 1. Center for Molecular Modeling (CMM), Ghent University, Technologiepark 46, 9052 Zwijnaarde, Belgium
  • 2. Department of Engineering Science, University of Oxford, Parks Road, Oxford OX1 3PJ, United Kingdom

Description

Supplementary data containing relevant structural information for the manuscript 'High rate nanofluidic energy absorption in porous zeolitic frameworks'. This repository contains

  • the optimized ZIF-8 structure
  • relevant structures of the force-field MD simulations of water intrusion in ZIF-8, containing at least the initial and final configurations
  • relevant structures of the ab initio MD simulations of the swing angle distribution in ZIF-8, containing the initial and final configurations

Please also refer to https://github.com/SvenRogge/supporting-info for additional input scripts to reproduce these results.

Files

heterogeneous_water_intrusion_yaff.zip

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Additional details

Funding

European Commission
DYNPOR - First principle molecular dynamics simulations for complex chemical transformations in nanoporous materials 647755
European Commission
PROMOFS - Nanoengineering and Processing of Metal-Organic Framework Composites for Photonic Sensors 771575