Molecular Modeling of Gas Separation in Metal–Organic Frameworks

In this chapter, a statistical mechanics-based modeling of thesorption thermodynamics and dynamics of selected guest sorbatemolecules in porous coordination polymers is presented. Theproposed methodology is applied to two zeolitic imidazolateframeworks of different symmetries, growing into different porenetworks, and aims at presenting a way of simulating phaseequilibria and kinetics of guest molecules sorbed in the PCPnetworks in a manner that allows strict thermodynamic consistencybetween the quantities calculated via computer experiments andtheir measured homologs by means of conventional experiments.