Zimmermann, Nils E. R.Nils E. R.ZimmermannJakobtorweihen, SvenSvenJakobtorweihenBeerdsen, EdithEdithBeerdsenSmit, BerendBerendSmitKeil, Frerich J.Frerich J.Keil2018-02-192018-02-192007The Journal of Physical Chemistry C, 2007, 111 (46), pp 17370–17381http://tubdok.tub.tuhh.de/handle/11420/1535Molecular-dynamics simulations are performed to understand the role of host-framework flexibility on the diffusion of methane molecules in the one-dimensional pores of AFI, LTL, and MTW-type zeolites. In particular, the impact of the choice of the host model is studied. Dynamically corrected Transition State Theory is used to provide insights into the diffusion mechanism on a molecular level. Free-energy barriers and dynamical correction factors can change significantly by introducing lattice flexibility. In order to understand the phenomenon of free-energy barriers reduction, we investigate the motion of the window atoms. The influence that host-framework flexibility exerts on gas diffusion in zeolites is, generally, a complex function of material, host model, and loading such that transferability of conclusions from one zeolite to the other is not guaranteed.en1932-74552007461737017381http://rightsstatements.org/vocab/InC/1.0/molecular dynamicszeolitemethanelattice vibrationIngenieurwissenschaftenJournal Articleurn:nbn:de:gbv:830-8821868510.15480/882.153211420/153510.1021/jp074644610.15480/882.1532Journal Article