A Monte Carlo study of solutions of oppositely charged polyelectrolytes

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A Monte Carlo study of solutions of oppositely charged polyelectrolytes. / Hayashi, Yoshikatsu; Ullner, Magnus; Linse, Per.

I: Journal of Chemical Physics, Vol. 116, Nr. 15, 2002, s. 6836-6845.

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Hayashi, Yoshikatsu ; Ullner, Magnus ; Linse, Per. / A Monte Carlo study of solutions of oppositely charged polyelectrolytes. I: Journal of Chemical Physics. 2002 ; Vol. 116, Nr. 15. s. 6836-6845.

RIS

TY - JOUR

T1 - A Monte Carlo study of solutions of oppositely charged polyelectrolytes

AU - Hayashi, Yoshikatsu

AU - Ullner, Magnus

AU - Linse, Per

PY - 2002

Y1 - 2002

N2 - The formation of complexes appearing in solutions containing oppositely charged polyelectrolytes has been investigated by Monte Carlo simulations using two different models. The polyions are described as flexible chains of 20 connected charged hard spheres immersed in a homogenous dielectric background representing water. The small ions are either explicitly included or their effect described by using a screened Coulomb potential. The simulated solutions contained 10 positively charged polyions with 0, 2, or 5 negatively charged polyions and the respective counterions. Two different linear charge densities were considered, and structure factors, radial distribution functions, and polyion extensions were determined. A redistribution of positively charged polyions involving strong complexes formed between the oppositely charged polyions appeared as the number of negatively charged polyions was increased. The nature of the complexes was found to depend on the linear charge density of the chains. The simplified model involving the screened Coulomb potential gave qualitatively similar results as the model with explicit small ions. Finally, owing to the complex formation, the sampling in configurational space is nontrivial, and the efficiency of different trial moves was examined. (C) 2002 American Institute of Physics.

AB - The formation of complexes appearing in solutions containing oppositely charged polyelectrolytes has been investigated by Monte Carlo simulations using two different models. The polyions are described as flexible chains of 20 connected charged hard spheres immersed in a homogenous dielectric background representing water. The small ions are either explicitly included or their effect described by using a screened Coulomb potential. The simulated solutions contained 10 positively charged polyions with 0, 2, or 5 negatively charged polyions and the respective counterions. Two different linear charge densities were considered, and structure factors, radial distribution functions, and polyion extensions were determined. A redistribution of positively charged polyions involving strong complexes formed between the oppositely charged polyions appeared as the number of negatively charged polyions was increased. The nature of the complexes was found to depend on the linear charge density of the chains. The simplified model involving the screened Coulomb potential gave qualitatively similar results as the model with explicit small ions. Finally, owing to the complex formation, the sampling in configurational space is nontrivial, and the efficiency of different trial moves was examined. (C) 2002 American Institute of Physics.

U2 - 10.1063/1.1460859

DO - 10.1063/1.1460859

M3 - Article

VL - 116

SP - 6836

EP - 6845

JO - Journal of Chemical Physics

T2 - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 15

ER -