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Crossover approach to scaling behavior in dilute polymer solutions: theory and simulation

Lue, L. and Kiselev, S. B. (1999) Crossover approach to scaling behavior in dilute polymer solutions: theory and simulation. Journal of Chemical Physics, 110 (5). pp. 2684-2691. ISSN 0021-9606

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Abstract

We develop a crossover theory for dilute polymer solutions, analogous to crossover theories for critical phenomena in simple fluids. In this theory, a critical degree of polymerization N∗ is found, which plays a similar role as the Ginzburg number in second-order phase transitions. To test the predictions of this theory, we perform Monte Carlo simulations of polymer chains composed of rigidly bonded hard spheres of various diameters and chain lengths. Various properties of these chains were analyzed, including the end-to-end distance distribution and mean-square radius of gyration. We find that the approach to the asymptotic scaling regime displays two types of crossover behavior, depending on the value of the model parameter ū, which is a measure of the strength of the monomer-monomer excluded volume interaction: (i) ū<1 and (ii) ū>1. In case (i), the system exhibits crossover from a Gaussian chain to the Kuhnian chain, as the degree of polymerization increases. In case (ii), the system exhibits crossover from the rigid rod to a Kuhnian chain. Our crossover theory is found to work well for polymers with ū>1 only near the asymptotic scaling regime. However, for ū<1, the theory works well in all regimes.

Item type: Article
ID code: 27967
Notes: English Article 161ET J CHEM PHYS
Keywords: conformational space renormalization, self-avoiding walks, Monte-Carlo simulation, excluded-volume, dimensional regularization, 2-parameter theory, pivot algorithm, 3 dimensions, chain, lattice, Physical and theoretical chemistry, Physics, Physics and Astronomy(all), Physical and Theoretical Chemistry
Subjects: Science > Chemistry > Physical and theoretical chemistry
Science > Physics
Department: Faculty of Engineering > Chemical and Process Engineering
Related URLs:
    Depositing user: Dr Leo Lue
    Date Deposited: 14 Oct 2010 19:32
    Last modified: 05 Sep 2014 04:30
    URI: http://strathprints.strath.ac.uk/id/eprint/27967

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