期刊
JOURNAL OF CHEMICAL PHYSICS
卷 137, 期 5, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4739254
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资金
- University of California, San Diego
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. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4739254]
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