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

Abstract

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 $\overlap$. 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 s tatic properties at constant overall monomer density. The compressibility is obtained directly from the low-wavevector limit of the static structure fa ctor. 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 ($s\ll g$) the chains are swollen acc ording to the classical Fixman expansion where, e.g., $P(s)\sim g^{-1}{s}^{-1/2}$. More importantly, the polymers behave on larger distances ($s\gg g$) like swollen chains of incompressible blobs with $P(s) \si m g^0s^{-3/2}$.

arXiv comment46 pages, 12 figures

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Cited by in corpus (4)

• Scale-free static and dynamical correlations in melts of monodisperse and Flory-distributed homopolymers: A review of recent bond-fluctuation model studies
• Scale-free center-of-mass displacement correlations in dense polymer solutions and melts without topological constraints and momentum conservation: A bond-fluctuation model study
• Distance dependence of angular correlations in dense polymer solutions
• Note: Scale-free center-of-mass displacement correlations in polymer films without topological constraints and momentum conservation