Sorption-Induced Breathing in the Flexible Metal Organic Framework CrMIL-53: Force-Field Simulations and Electronic Structure Analysis

@inproceedings{Coombes2009SorptionInducedBI,
  title={Sorption-Induced Breathing in the Flexible Metal Organic Framework CrMIL-53: Force-Field Simulations and Electronic Structure Analysis},
  author={David S. Coombes and Furio Cor{\`a} and Caroline Mellot-Draznieks and Robert George Bell},
  year={2009}
}
Density functional theory (DFT) and force-field-based calculations have been carried out on the breathing metal−organic framework MIL-53(Cr) in both its large- and narrow-pore forms. In its sorbate-free form, the large-pore structure appears to be the global minimum. We develop a hybrid force field combining ionic-model potentials, used for modeling inorganic solids, with molecular mechanics terms for the organic part. This gives an energy difference of close to 30 kJ mol−1 between the large… CONTINUE READING
1
Twitter Mention

Citations

Publications citing this paper.
SHOWING 1-10 OF 10 CITATIONS

Diffusion in porous crystalline materials.

  • Chemical Society reviews
  • 2012
VIEW 2 EXCERPTS
CITES METHODS

In silico screening of metal-organic frameworks in separation applications.

  • Physical chemistry chemical physics : PCCP
  • 2011
VIEW 2 EXCERPTS
CITES METHODS