A finite excluded volume bond-fluctuation model : Static properties of dense polymer melts revisited - Archive ouverte HAL
Article Dans Une Revue The Journal of Chemical Physics Année : 2009

A finite excluded volume bond-fluctuation model : Static properties of dense polymer melts revisited

J.P. Wittmer
T. Kreer
  • Fonction : Auteur
J. Baschnagel
A. Johner

Résumé

The classical bond-fluctuation model (BFM) is an efficient lattice Monte Carlo algorithm for coarse-grained polymer chains where each monomer occupies exclusively a certain number of lattice sites. In this paper we propose a generalization of the BFM where we relax this constraint and allow the overlap of monomers subject to a finite energy penalty epsilon. This is done to vary systematically the dimensionless compressibility g of the solution in order to investigate the influence of density fluctuations in dense polymer melts on various static properties at constant overall monomer density. The compressibility is obtained directly from the low-wave vector limit of the static structure factor. We consider, e.g., the intrachain bond-bond correlation function P(s) of two bonds separated by s monomers along the chain. It is shown that the excluded volume interactions are never fully screened for very long chains. If distances smaller than the thermal blob size are probed (s < g) the chains are swollen according to the classical Fixman expansion where, e.g., P(s)similar to g(-1)s(-1/2). More importantly, the polymers behave on larger distances (sg) like swollen chains of incompressible blobs with P(s)similar to g(0)s(-3/2).

Dates et versions

hal-00431788 , version 1 (13-11-2009)

Identifiants

Citer

J.P. Wittmer, A. Cavallo, T. Kreer, J. Baschnagel, A. Johner. A finite excluded volume bond-fluctuation model : Static properties of dense polymer melts revisited. The Journal of Chemical Physics, 2009, 131 (6), pp.16. ⟨10.1063/1.3197008⟩. ⟨hal-00431788⟩
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