J. Phys. I France
Volume 2, Numéro 12, December 1992
Page(s) 2243 - 2279
DOI: 10.1051/jp1:1992279
J. Phys. I France 2 (1992) 2243-2279

Universal shape properties of open and closed polymer chains: renormalization group analysis and Monte Carlo experiments

O. Jagodzinski1, E. Eisenriegler2 and K. Kremer2

1  Fachbereich Physik, Universität - Gesamthochschule - Essen, Postfach 103 764, D-4300 Essen 1, Germany
2  Institut für Festkörperforschung, Forschungszentrum Jülich, Postfach 1913, D-5170 Jülich, Germany

(Received 2 December 1991, revised 28 August 1992, accepted 2 September 1992)

We investigate the influence of excluded-volume interaction (EV) on the shape of a long flexible polymer chain. Both open chains and ring polymers are considered. We study probability distributions of shape parameters which are typically ratios of characteristic lengths (such as the principal radii of gyration) of a given conformation. For a class of shape parameters such as the `asphericity' Ad of a chain in d space-dimensions it is shown how mean values or higher moments of the distributions can be evaluated by field theoretic renormalization group methods. The universality of these distributions is shown and the mean asphericity $\langle A_d\rangle$ is calculated within an $\varepsilon=4-d$ expansion. $\langle A_d\rangle$ is found to be much more sensitive to the EV than a frequently used asphericity-approximant which avoids the ratio-averaging. This is the first analytical confirmation of a result observed by other groups in numerical simulations. We also investigate the complete distribution of A3 and of another (prolate vs. oblate) shape parameter in d=3 by means of Monte Carlo simulations. The dependence on chain length is carefully investigated. This improves the accuracy of previous estimates of universal asymptotic shape distributions. Generally the EV makes the shape more aspherical and prolate. Comparing quantitatively the increase in $\langle A_3\rangle$ due to the EV as implied by the Monte Carlo data with that by the (appropriately extrapolated) first order $\varepsilon$-expansion one finds good [fair] agreement in case of ring polymers [open chains].

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