Coarse Graining polymers solutions in the semi-dilute regime

by Dr Barbara Capone (Computational Physics, Universitet Wien)

Friday 26 Apr 2013, 11:00 → 13:00 Europe/Rome

Aula Corbino (Dipartimento di Fisica - Ed. G. Marconi)

Theory and numerical simulation of assemblies of interacting polymers, either in solution or in the melt, generally rely on some degree of coarse-graining to allow tractable calculations of static or dynamic properties of many-polymer systems. In this talk I will present the so called "soft-effective segment representation" a first principles coarse graining procedure that proven to be extremely successful in reproducing properties of polymer solutions in the semi-dilute regime, a density regime extremely difficult to analyse both theoretically and computationally due to the inhomogeneous distribution of polymers in solution. The coarse graining has been applied to many polymeric systems, ranging from simple homopolyer solutions, up to block copolymers, grafted surfaces, ring polymers and block copolymer stars. The results of the coarse graining procedure have been compared both t! o full monomeric simulations and to experimental results, proving the methodology to provide a quantitative description of the analysed systems. I will in particular focus of block copolymer stars, for which the coarse graining allowed for a comprehensive characterisation of the system, from the single molecule self-assembly all the way to the global hierarchical self-assembly into complex crystal structures.