Molecular dynamics study of CO2 absorption and desorption in zinc imidazolate frameworks

Abstract

We report a study of the absorption of CO₂ into a number of zinc imidazolate framework structures, and subsequent desorption, using the molecular dynamics simulation method with force fields partly developed by ourselves. The simulations primarily give results concerning the mechanism of CO₂ absorption under conditions likely to be found in industrial waste gas streams. In particular we compare the rate of uptake of CO₂ for different ZIFs. We also show that it is possible to observe desorption by reduced pressure and high temperature. These characteristics confirm that ZIFs might be suitable for CO₂ absorption within an industrial capture and sequestration process.