Publicação: Adsorption of polyelectrolytes onto oppositely charged cylindrical macroions
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In this work we investigate the adsorption of polyelectrolyte chains onto uniformly charged cylindrical macroions by means of the Metropolis Monte Carlo simulations and weighted histogram analysis method. Adopting a simplified model for macromolecules and treating the electrolytic solution in the Debye-Hückel level, conformational properties of the adsorbed chain, such as the radius of gyration and the thickness of the adsorbed layer, are provided as a function of ionic strength and macroion charge density. By analysis of the free energy profile as a function of the radius of gyration it was possible to identify first-order-like transitions between adsorbed and desorbed states and obtain a macroion charge density dependence of the critical ionic strength in good agreement with experiments. © 2013 AIP Publishing LLC.
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Conformational properties, Density dependence, Electrolytic solution, Macroion charges, Metropolis Monte Carlo simulations, Polyelectrolyte chain, Radius of gyration, Weighted histogram analysis method, Ionic strength, Monte Carlo methods, Polyelectrolytes, Adsorption
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Inglês
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Journal of Chemical Physics, v. 138, n. 24, 2013.
