Departamento de Física, Instituto de Biociências, Letras e Ciências Exatas, UNESP-Univ Estadual Paulista, Rua Cristovão Colombo 2265, Jd. Nazareth 15054-000, São José do Rio Preto, São Paulo, Brazil.
J Chem Phys. 2013 Jun 28;138(24):244909. doi: 10.1063/1.4811842.
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.
在这项工作中，我们通过 Metropolis 蒙特卡罗模拟和加权直方图分析方法研究了聚电解质链在均匀带电圆柱状大分子上的吸附。采用简化的大分子模型，并在 Debye-Hückel 水平上处理电解质溶液，提供了吸附链的构象特性，如旋转半径和吸附层的厚度，作为离子强度和大分子电荷密度的函数。通过分析自由能曲线作为旋转半径的函数，可以识别吸附和解吸状态之间的一级-like 转变，并获得与实验相符的与大分子电荷密度有关的临界离子强度。
