Investigating the reasons for the significant influence of lattice flexibility on self-diffusivity of ethane in Zn(tbip)

Methane in zeolitic imidazolate framework ZIF-90: Adsorption and diffusion by molecular dynamics and Gibbs ensemble Monte Carlo

“…The results showed a significant effect between rigid and flexible framework in the self-diffusion coefficient (D s ) and the flexible model using GAFF gives better results compared with the experiment. This influence of the flexibility on D s can also be found in other ZIFs [13][14][15] and MOFs [16] while the adsorption isotherm seems to be much less sensitive with respect to the lattice flexibility [17,18] as long as no structural phase transition like the so called gate opening [19][20][21] takes place. On the other hand, Zhang et al.…”

“…But also a possible influence of the adsorbed molecules on the lattice structure e.g. gate opening as found in [16,19,21] for other MOF's and ZIF's and guest molecules can be checked. In addition, a better understanding on the atomic level of the adsorption isotherm, diffusion mechanisms, or adsorption sites can be achieved.…”

“…From previous work [13][14][15][16] it is known that dynamical properties like the self-diffusion coefficient of Therefore, we also did such additional tests before we used NVE for the other evaluations.…”

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.…”