A Molecular Dynamics investigation of the influence of framework flexibility on self-diffusivity of ethane in Zn(tbip) frameworks

A molecular dynamics investigation of the diffusion characteristics of cavity-type zeolites with 8-ring windows

“…Flexibility influences in one-dimensional channels of zeolites and metal organic frameworks (MOFs) are of a different nature and significance [47,53,54].…”

Molecular dynamics investigation of the self-diffusion of binary mixture diffusion in the metal-organic framework Zn(tbip) accounting for framework flexibility

“…The situation with MOFs is somewhat different. Using rigid and flexible framework, the loading dependence of the self-diffusion coefficient of ethane in metal-organic framework (MOF) of type Zn(tbip) shows surprising effects arising from the lattice flexibility [4,5] in comparison to the rigid model. Lattice flexibility increases the self-diffusivities and also leads to a maximum at intermediate loadings.…”

Molecular dynamics study of sorbate diffusion in a simple porous membrane containing microporous nanocrystals and mesopores

“…Such simplification has to be performed with care because there are cases where results of simulations of microporous materials with a flexible lattice differ qualitatively from those acquired with a rigid lattice [18,19]. However, for the zeolite/guest system considered in this work it was shown that no significant differences between rigid and flexible lattice exist [20].…”