Self and transport diffusivity of CO2 in the metal-organic framework MIL-47(V) explored by quasi-elastic neutron scattering experiments and molecular dynamics simulations.

@article{Salles2010SelfAT,
  title={Self and transport diffusivity of CO2 in the metal-organic framework MIL-47(V) explored by quasi-elastic neutron scattering experiments and molecular dynamics simulations.},
  author={Fabrice Salles and Herv{\'e} Jobic and Thomas Devic and Philip L Llewellyn and Christian Serre and G{\'e}rard F{\'e}rey and Guillaume Maurin},
  journal={ACS nano},
  year={2010},
  volume={4 1},
  pages={143-52}
}
Quasi-elastic neutron scattering measurements are combined with molecular dynamics simulations to determine the self-diffusivity, corrected diffusivity, and transport diffusivity of CO(2) in the metal-organic framework MIL-47(V) (MIL = Materials Institut Lavoisier) over a wide range of loading. The force field used for describing the host/guest interactions… CONTINUE READING