Strictly two-dimensional self-avoiding walks: Thermodynamic properties revisited

N Schulmann and H Xu and H Meyer and P Polinska and J Baschnagel and JP Wittmer, EUROPEAN PHYSICAL JOURNAL E, 35, 93 (2012).

DOI: 10.1140/epje/i2012-12093-x

The density crossover scaling of various thermodynamic properties of solutions and melts of self-avoiding and highly flexible polymer chains without chain intersections confined to strictly two dimensions is investigated by means of molecular dynamics and Monte Carlo simulations of a standard coarse-grained bead-spring model. In the semidilute regime we confirm over an order of magnitude of the monomer density rho the expected power law scaling for the interaction energy between different chains e(int) similar to rho(21/8), the total pressure P similar to rho(3) and the dimensionless compressibility g(T) = lim(q) (>0) S(q) similar to 1/rho(2). Various elastic contributions associated to the affine and non-affine response to an infinitesimal strain are analyzed as functions of density and sampling time. We show how the size xi(rho) of the semidilute blob may be determined experimentally from the total monomer structure factor S(q) characterizing the compressibility of the solution at a given wave vector q. We comment briefly on finite persistence length effects.

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