5 papers
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…
A New Kind of Atlas of Zeolite Building Blocks
Benjamin A. Helfrecht, Rocio Semino, Giovanni Pireddu +2
We have analysed structural motifs in the Deem database of hypothetical zeolites, to investigate whether the structural diversity found in this database can be well-represented by…
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…
Molecular QCA embedding in microporous materials
Alberto M. Pintus, Andrea Gabrieli, Federico G. Pazzona +2
We propose a new environment for information encoding and transmission via a novel type of molecular Quantum Dot Cellular Automata (QCA) wire, composed of a single row of head-to-t…
Local free energy approximations for the coarse-graining of adsorption phenomena
Federico G. Pazzona, Giovanni Pireddu, Andrea Gabrieli +2
We investigate the coarse-graining of host-guest systems under the perspective of the local distribution of pore occupancies, along with the physical meaning and actual computabili…