Ab initio simulation of isotherms for the adsorption of binary mixtures in metal-organic frameworks

A Grand Canonical Monte Carlo simulation method will be implemented for a lattice of gas adsorption sites in microporous media. The method will be used for the ab initio prediction of adsorption isotherms of (binary) gas mixtures in metal-organic frameworks with regard to the storage of energy carrying molecules (CH4) and the separation of CO2 from gas mixtures (CH4/CO2 and H2O/CO2). The method relies on quantum chemical calculations with chemical accuracy of adsorption energies for individual sites and of interaction energies between molecules at different sites.