A Transferable Model for Adsorption in MOFs with Unsaturated Metal Sites- GCMC

Dataset

Description

This contains Grand Canonical Monte Carlo (GCMC) simulations used for this publication. The software used was Music which was edited to enable Open Metal Sites (OMS) specific interaction to be accounted for in simulation, through the use of a modified Morse potential.
This dataset contains simulations for several adsorbates adsorbing onto various Metal Organic Frameworks (MOFs). For furthermore information of what this dataset contains see attached read_me file.
Date made available1 Dec 2016
PublisherUniversity of Strathclyde
Temporal coverage1 Oct 2015 - 30 Nov 2016

Cite this

Campbell, C. (Creator), Jorge, M. (Supervisor). (1 Dec 2016). A Transferable Model for Adsorption in MOFs with Unsaturated Metal Sites- GCMC . University of Strathclyde. GCMC(.zip), Read_Me_GCMC(.txt). 10.15129/8e3b13eb-7625-4eaa-a658-1f6be4e2478a