We present a coarse-grained model for linear polymers with a tunable number of effective atoms (blobs) per chain interacting by intra- and intermolecular potentials obtained at zero density. We show how this model is able to accurately reproduce the universal properties of the underlying solution of athermal linear chains at various levels of coarse-graining and in a range of chain densities which can be widened by increasing the spatial resolution of the multiblob representation, i.e., the number of blobs per chain. The present model is unique in its ability to quantitatively predict thermodynamic and large scale structural properties of polymer solutions deep in the semidilute regime with a very limited computational effort, overcoming most of the problems related to the simulations of semidilute polymer solutions in good solvent conditions. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4732851]

Consistent and transferable coarse-grained model for semidilute polymer solutions in good solvent / Giuseppe, D'Adamo; Pelissetto, Andrea; Carlo, Pierleoni. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 137:2(2012), p. 024901. [10.1063/1.4732851]

Consistent and transferable coarse-grained model for semidilute polymer solutions in good solvent

PELISSETTO, Andrea;
2012

Abstract

We present a coarse-grained model for linear polymers with a tunable number of effective atoms (blobs) per chain interacting by intra- and intermolecular potentials obtained at zero density. We show how this model is able to accurately reproduce the universal properties of the underlying solution of athermal linear chains at various levels of coarse-graining and in a range of chain densities which can be widened by increasing the spatial resolution of the multiblob representation, i.e., the number of blobs per chain. The present model is unique in its ability to quantitatively predict thermodynamic and large scale structural properties of polymer solutions deep in the semidilute regime with a very limited computational effort, overcoming most of the problems related to the simulations of semidilute polymer solutions in good solvent conditions. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4732851]
2012
chains; crossover; dilute-solution; effective pair potentials; melts; monomers; simulation
01 Pubblicazione su rivista::01a Articolo in rivista
Consistent and transferable coarse-grained model for semidilute polymer solutions in good solvent / Giuseppe, D'Adamo; Pelissetto, Andrea; Carlo, Pierleoni. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 137:2(2012), p. 024901. [10.1063/1.4732851]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/505712
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