The importance of lattice flexibility for the migration of ethane in ZIF-8: Molecular dynamics simulations

Diffusion of interacting particles in discrete geometries: Equilibrium and dynamical properties

“…We note that cavity windows whose size depends on the loading, as found in Ref. [58], can be accounted for by making the interaction free energy of the TS depend on the number of particles: f TS = f TS (n).…”

“…Flexibility of the material can have an influence, as was found for ethane diffusion in MOF ZIF-8 [58]. It remains an open question if it is important for ethanol and methanol diffusion.…”

Characteristic features of molecular transport in MOF ZIF-8 as revealed by IR microimaging

“…The probability density plots for the location of both molecules revealed certain preferred sites near the narrow 6-ring windows or the 4-ring windows in the pore walls [27,47,43,48]. Both preferred locations might be sensitive to the presence of other molecules inside the cavity, leading to a configuration which increases the probability of inter-cage jumps.…”

Theoretical model estimation of guest diffusion in metal–organic frameworks (MOFs)

“…Although many accurate MD simulations have been reported the results mainly depend on the assumption of inter-and intra-molecular potentials [7][8][9]. A reasonable semi-empirical force field for MOF systems should represent both the stability and the flexibility of the framework, which in principle increases the difficulty of building a force field [7,[9][10][11][12][13]. Density functional theory (DFT) methods based on quantum mechanics can be used to fundamentally understand the structure, properties and reactivity of MOFs [14].…”