Antypov, Dmytro, Dyer, Matthew and Rosseinsky, Matthew (2020) Differential guest location by host dynamics enhances propylene-propane separation in a metal-organic framework. [Data Collection]
Description
This collection contains the details of energy optimisation calculations and Nudged Elastic Band (NEB) calculations with VASP for two metal organic frameworks (MOFs) NbOFFIVE-1-Ni (also known as KAUST-7) and SIFSIX-3-Ni containing either a propane or a propylene guest molecule. For each MOF + guest combination the distinct absorption sites in the pore are identified and the minimum energy paths between these sites are calculated using NEB.
Keywords: | Kinetic separation, propane, propene, propylene, adsorption, Nudged Elastic Band, NEB, DFT, KAUST-7, SIFSIX |
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Divisions: | Faculty of Science and Engineering > School of Physical Sciences |
Depositing User: | Dmytro Antypov |
Date Deposited: | 12 Jun 2020 14:57 |
Last Modified: | 12 Jun 2020 14:57 |
DOI: | 10.17638/datacat.liverpool.ac.uk/1083 |
URI: | https://datacat.liverpool.ac.uk/id/eprint/1083 |
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