The effects of electronic polarization on water adsorption in metal-organic frameworks: H2O in MIL-53(Cr)

The effects of electronic polarization on the adsorption of water in the MIL-53(Cr) metal-organic framework are investigated using molecular dynamics simulations. For this purpose a fully polarizable force field for MIL-53(Cr) was developed which is compatible with the ab initio-based TTM3-F water m...

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Published inThe Journal of chemical physics Vol. 137; no. 5; p. 054704
Main Authors Cirera, Jordi, Sung, Jeffrey C, Howland, Porter B, Paesani, Francesco
Format Journal Article
LanguageEnglish
Published United States 07.08.2012
Subjects
Chromium Compounds - chemistry
Hydrogen Bonding
Molecular Conformation
Molecular Dynamics Simulation
Molecular Structure
Nanopores
Thermodynamics
Water - chemistry
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Summary:The effects of electronic polarization on the adsorption of water in the MIL-53(Cr) metal-organic framework are investigated using molecular dynamics simulations. For this purpose a fully polarizable force field for MIL-53(Cr) was developed which is compatible with the ab initio-based TTM3-F water model. The analysis of the spatial distributions of the water molecules within the MIL-53(Cr) nanopores calculated as a function of loading indicates that polarization effects play an important role in the formation of hydrogen bonds between the water molecules and the hydroxyl groups of the framework. As a result, large qualitative differences are found between the radial distribution functions calculated with non-polarizable and polarizable force fields. The present analysis suggests that polarization effects can significantly impact molecular adsorption in metal-organic frameworks under hydrated conditions.
ISSN:1089-7690
DOI:10.1063/1.4739254