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physics.comp-ph2019
Scaling-up Simulations of Diffusion in Microporous Materials
Giovanni Pireddu, Federico G. Pazzona, Pierfranco Demontis +1
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 referen…
cond-mat.mes-hall2019
Spatial coarse-graining of methane adsorption in graphene materials
Giovanni Pireddu, Federico G. Pazzona, Alberto M. Pintus +2
We investigate the spatial coarse-graining of interactions in host-guest systems within the framework of the recently proposed Interacting Pair Approximation (IPA). Basically, the…