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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...
Nanoporous carbon offers promise for reversible storage of hydrogen. In this paper we discuss the influence of various parameters (energy of adsorption, H 2 –H 2 interaction, pore geometry, chemical substitution of carbon by boron atom or Li + , quantum effects) on the adsorption capacity. The limits for these parameters have been explored using extensive grand canonical Monte...
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