the archive

#coarse-graining

2 results

cond-mat.soft2019

Exploiting Scaling Laws for Polymeric Bottle Brushes: a Theoretical Coarse-Graining for Homopolymeric Branched Polymers

P. Corsi, E. Roma, T. Gasperi +2

The paper presents a theoretical multi‑scale coarse‑graining approach for homopolymeric bottle‑brush polymers, mapping them onto chains of tethered star polymers and deriving effec…

#bottle brush polymers#coarse-graining#scaling laws#star polymers

physics.comp-ph2019

Scaling-up Simulations of Diffusion in Microporous Materials

Giovanni Pireddu, Federico G. Pazzona, Pierfranco Demontis +1

The paper presents a coarse-graining approach that maps atomistic simulations of methane in microporous zeolites and carbon materials onto lattice models with effective potentials…

#coarse-graining#diffusion#microporous materials#lattice models