ABSTRACT
In this chapter, a statistical mechanics-based modeling of the
sorption thermodynamics and dynamics of selected guest sorbate
molecules in porous coordination polymers is presented. The
proposed methodology is applied to two zeolitic imidazolate
frameworks of different symmetries, growing into different pore
networks, and aims at presenting a way of simulating phase
equilibria and kinetics of guest molecules sorbed in the PCP
networks in a manner that allows strict thermodynamic consistency
between the quantities calculated via computer experiments and
their measured homologs by means of conventional experiments.
