  We introduce and demonstrate the coarse-graining of static and dynamical
properties of host-guest systems constituted by methane in two different
microporous materials. The reference systems are mapped to occupancy-based
pore-scale lattice models. Each coarse-grained model is equipped with an
appropriate coarse-grained potential and a local dynamical operator, which
represents the probability of inter-pore molecular jumps between different
cages. Both the coarse-grained thermodynamics and dynamics are defined based on
small-scale atomistic simulations of the reference systems. We considered two
host materials: the widely-studied ITQ-29 zeolite and the LTA-zeolite-templated
carbon, which was recently theorized. Our method allows representing with
satisfactory accuracy and a considerably reduced computational effort the
reference systems while providing new interesting physical insights in terms of
static and diffusive properties.
