CO2 induced swing effect at imidazolate of zeolitic imidazolate framework-90 using molecular simulations

Abstract

The influence of adsorbed CO2 molecules on the lattice structure of ZIF-90 has been examined. Parameters verified by adsorption simulations have been used. Two lattice structures corresponding to so-called gate opening can be observed depending upon the amount of adsorbed guest molecules and the temperature. A transition region has been found in which both of the structures appear temporarily leading to broad statistical distributions of window diameters. Diameters up to 4.43 A are found. An increased window diameter is observed at high temperature even for the empty lattice.