Molecular simulation of the adsorption of methane in Engelhard titanosilicate frameworks.

@article{Pillai2014MolecularSO,
  title={Molecular simulation of the adsorption of methane in Engelhard titanosilicate frameworks.},
  author={Renjith S Pillai and Jos{\'e} R. B. Gomes and Miguel Jorge},
  journal={Langmuir : the ACS journal of surfaces and colloids},
  year={2014},
  volume={30 25},
  pages={7435-46}
}
Molecular simulations were carried out to elucidate the influence of structural heterogeneity and of the presence of extra-framework cations and water molecules on the adsorption of methane in Engelhard titanosilicates, ETS-10 and ETS-4. The simulations employed three different modeling approaches, (i) with fixed cations and water at their single crystal… CONTINUE READING