Differential guest location by host dynamics enhances propylene-propane separation in a metal-organic framework

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
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
Additional details Additional details Creators: Antypov, Dmytro Dyer, Matthew Rosseinsky, Matthew Research funder: Grant Number Name of the Funder The Funder's ID OSR-2016-RPP-3273 KING ABDULLAH UNIVERSITY OF SCIENCE AND TECHNOLOGY (SAUDI ARABIA) 2 LEVERHULME TRUST (UK) Date: 6 May 2020 Resource language: English Project Details: Project ID The title of the Project Project Funding ID Project Start Date Project End Date 143892 Data-Driven Discovery of New Sorbents and Catalysts 157169 1 March 2017 30 June 2020 Publisher: University of Liverpool Contact email address: antypov@liverpool.ac.uk Last Modified: 12 Jun 2020 14:57

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NbOFFIVE_propylene.tar.gz NbOFFIVE_propylene.tar.gz NbOFFIVE_propylene.tar.gz Visible to: Anyone Content type: Full Archive Metadata Revision: 3 Mime-Type: application/gzip License: Creative Commons: Attribution 3.0 File size: 346MB Creative Commons: Attribution 3.0

NbOFFIVE_propane.tar.gz NbOFFIVE_propane.tar.gz NbOFFIVE_propane.tar.gz Visible to: Anyone Content type: Full Archive Metadata Revision: 3 Mime-Type: application/gzip License: Creative Commons: Attribution 3.0 File size: 407MB Creative Commons: Attribution 3.0

SIFSIX_propylene.tar.gz SIFSIX_propylene.tar.gz SIFSIX_propylene.tar.gz Visible to: Anyone Content type: Full Archive Metadata Revision: 3 Mime-Type: application/gzip License: Creative Commons: Attribution 3.0 File size: 110MB Creative Commons: Attribution 3.0

SIFSIX_propane.tar.gz SIFSIX_propane.tar.gz SIFSIX_propane.tar.gz Visible to: Anyone Content type: Full Archive Metadata Revision: 3 Mime-Type: application/gzip License: Creative Commons: Attribution 3.0 File size: 111MB Creative Commons: Attribution 3.0

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DFT_summary.xlsx DFT_summary.xlsx DFT_summary.xlsx Visible to: Anyone Content type: Data Description: Excel spreadsheet Metadata Revision: 5 Mime-Type: application/vnd.openxmlformats-officedocument.spreadsheetml.sheet License: Creative Commons: Attribution 3.0 File size: 53kB Creative Commons: Attribution 3.0

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