Journal
MOLECULAR SIMULATION
Volume 41, Issue 16-17, Pages 1379-1387Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/08927022.2015.1030861
Keywords
radial distribution function; auto-correlation function; adsorbate density distribution; water stability; metal organic frameworks
Funding
- National Science Foundation [DGE-1148903]
- Netherlands Research Council for Chemical Sciences (NWO/CW) through a VIDI grant
Ask authors/readers for more resources
In this work we highlight the use of molecular simulation to study the behaviour of water inside isostructural Zn-DMOF structures. Among the Zn-DMOF structures, the parent DMOF, and the DMOF-DM and DMOF-TF variants are known to be less stable than the DMOF-A and DMOF-TM structures in the presence of water. We apply tools such as radial distribution functions, rotational auto-correlation functions and the visualisation of adsorbate density distributions to investigate the differences in water behaviour within these structures. We also study properties that are inherent to the frameworks themselves such as thermal expansion and ligand flexibility. Our results indicate that water is only able to get 0.5 angstrom closer to the metal hydrolysis site in the water unstable structures than in the more water stable structures. The results can be somewhat sensitive to the details of the modelling of the electrostatic potential energy surface and, for dynamical properties, modelling of framework flexibility.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available