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

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

2009-08-11

arxiv.org/abs/0908.1474v1

J. Chem. Phys. 131, 064901 (2009)

Physics

Condensed Matter

Soft Condensed Matter

46 pages, 12 figures

Scientific paper

10.1063/1.3197008

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 $P(s) \si m g^0s^{-3/2}$.

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