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

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.