Molecular simulation of loading-dependent diffusion in nanoporous materials using extended dynamically corrected transition state theory.

@article{Dubbeldam2005MolecularSO,
  title={Molecular simulation of loading-dependent diffusion in nanoporous materials using extended dynamically corrected transition state theory.},
  author={David Dubbeldam and Edith Beerdsen and Thijs J. H. Vlugt and Berend Smit},
  journal={The Journal of chemical physics},
  year={2005},
  volume={122 22},
  pages={224712}
}
A dynamically corrected transition state theory method is presented that is capable of computing quantitatively the self-diffusivity of adsorbed molecules in confined systems at nonzero loading. This extension to traditional transition state theory is free of additional assumptions and yields a diffusivity identical to that obtained by conventional molecular-dynamics simulations. While molecular-dynamics calculations are limited to relatively fast diffusing molecules, our approach extends the… CONTINUE READING

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