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

J Chem Phys. 2012 Aug 7;137(5):054704. doi: 10.1063/1.4739254.

Abstract

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Chromium Compounds / chemistry*
  • Hydrogen Bonding
  • Molecular Conformation
  • Molecular Dynamics Simulation*
  • Molecular Structure
  • Nanopores*
  • Thermodynamics
  • Water / chemistry*

Substances

  • Chromium Compounds
  • Water
  • chromic oxide