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Monte Carlo prediction of the structure factor of polyethylene in good and Θ-solvents

par Destrée, M.;Lyulin, Alexey;Ryckaert, Jean-Paul
Référence Macromolecules, 29, 5, page (1721-1727)
Publication Publié, 1996-02

Article révisé par les pairs

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Résumé :

Using Monte Carlo techniques on a united atom model of polyethylene, we predict the structure factor of a single polymer chain g(q) at all length scales for Θ and good solvent conditions. The solvent quality is included in the nonlocal monomer-monomer potential of mean force through an ad hoc parameter controlling the balance between repulsive and attractive contributions. Chains up to 4096 C-C bonds have been treated to get, in the "intermediate" regime of q, the well-established scaling law g(q) = Aq -1/v where v is the Flory exponent depending upon the quality of the solvent. For the q range above the scaling regime, the flexible rod model of Porod-Kratky is found to apply satisfactorily.