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 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.
Department of Chemistry and Biochemistry, University of California, San Diego, 9500 Gilman Drive, La Jolla, California 92093, USA.
Jordi
J
Cirera
Jeffrey C
JC
Sung
Porter B
PB
Howland
Francesco
F
Paesani
D017608:Chromium Compounds / Q000737:chemistry*; D006860:Hydrogen Bonding; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D058608:Nanopores; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
D017608:Chromium Compounds; D014867:Water; C023600:chromic oxide