Molecular simulation of gas adsorption and diffusion in a breathing MOF using a rigid force field.

@article{GarcaPrez2014MolecularSO,
  title={Molecular simulation of gas adsorption and diffusion in a breathing MOF using a rigid force field.},
  author={Elena Garc{\'i}a-P{\'e}rez and Pablo Serra-Crespo and Syed Hamad and Freek Kapteijn and Jules Gascon},
  journal={Physical chemistry chemical physics : PCCP},
  year={2014},
  volume={16 30},
  pages={
          16060-6
        }
}
Simulation of gas adsorption in flexible porous materials is still limited by the slow progress in the development of flexible force fields. Moreover, the high computational cost of such flexible force fields may be a drawback even when they are fully developed. In this work, molecular simulations of gas adsorption and diffusion of carbon dioxide and methane in NH2-MIL-53(Al) are carried out using a linear combination of two crystallographic structures with rigid force fields. Once the… CONTINUE READING

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