Simulations of model metal-organic frameworks for the separation of carbon dioxide

Two new metal-organic frameworks, based on the existing framework Cu3(BTC)2 are proposed. The gas adsorption properties of these frameworks are simulated using Grand Canonical Monte Carlo simulations. The potential for these adsorbents to be used in CO2 separation processes is also evaluated. These new frameworks show greater selectivity for CO2 and also greater tolerance of water than Cu3(BTC)2. Molecular dynamics simulations show that these frameworks are more stable in the presence of water.