MD simulations of hydrogen diffusion in ZIF-11 with a force field fitted to experimental adsorption data

•The developed force field reproduces the X-ray structure with a high accuracy.•The developed force field reproduces hydrogen adsorption data with a high accuracy.•The lattice flexibility of ZIF-11 has only a minor influence upon hydrogen adsorption.•The force field was used to predict values of the self-diffusion coefficient.

Adsorption and diffusion of hydrogen in the metal organic framework ZIF-11 will be discussed in this paper using molecular dynamics (MD) and Gibbs Monte Carlo (GMC) computer simulations. Reliable force fields, needed for these simulations, are only partially available. Adsorption simulations, in comparison with experiments, have been used to fit some missing interaction parameters. The lattice flexibility turns out to have relatively small influence on adsorption. The obtained parameter set has been used to investigate the structure of ZIF-11 and the self-diffusion of hydrogen within the flexible framework.

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