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Conformational properties of weakly charged polyelectrolytes from Monte Carlo simulations
Author(s) -
Seidel Christian,
Schlacken Hartmut,
Müller Ingolf
Publication year - 1994
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.1994.040030205
Subject(s) - radius of gyration , monte carlo method , debye length , persistence length , polyelectrolyte , coulomb , physics , gyration , debye , radius , chemistry , statistical physics , molecular physics , condensed matter physics , ion , quantum mechanics , polymer , geometry , mathematics , molecule , nuclear magnetic resonance , statistics , computer security , computer science , electron
We present results of off‐lattice Monte Carlo simulations of weakly charged chains where the charged beads interact with a screened Coulomb potential of Debye‐Hückel type. The behaviour of the mean square end‐to‐end distance and mean‐square radius of gyration versus chain length is discussed for various solution conditions characterized by the parameter ζ = 2λ D / b , with λ D being the Debye screening length and b the contour distance between neighbouring charged beads. We also evaluate the probability‐density distribution for the end‐to‐end distance R . From the angular correlation function 〈cos γ k 〉 we estimate the persistence length as well as the chain length dependence of 〈 R 2 〉 and 〈 R G 2 〉. With increasing ζ it is found to come close to that which is directly obtained from 〈 R 2 ( N )〈 and 〈 R G 2 ( N )〉. Furthermore, the nonexponential decay of correlations indicates our charged chains to be not wormlike.