ABSTRACT
The separation of CO2 and other greenhouse emissions from flue
gases is one of the most important industrial challenges nowadays.
The use of hybrid materials as molecular sieves to achieve this
task has received great interest in the scientific community. The
possibility of tailoring these materials in terms of pore size or group
functionalities provides a huge variety of combinations. The use
of molecular simulation techniques becomes a useful tool to select
the optimum solid for a particular application. In this chapter, we
provide an overview of the most recent advances in the area of
modeling the adsorption and diffusion phenomena of gases using
zeolitic imidazolate framework (ZIF) materials. The key point in
the prediction of those properties is the development of accurate
intermolecular potentials to reproduce solid-gas interactions. This
fact makes feasible the use of modern simulation techniques for an
in silico screening of adsorption and diffusion of several gases in ZIFs
at a large scale.
