论文标题
电解质溶液中胶体颗粒的电荷调节理论
Theory of Charge Regulation of Colloidal Particles in Electrolyte Solutions
论文作者
论文摘要
我们提出了一种理论，使我们能够计算胶体颗粒的有效表面电荷，并有效地获得不同盐浓度的滴定曲线。该理论解释了由于存在1：1电解质而导致的溶液pH值。它还自言自语地说明了去质子化表面基团产生的静电电势。为了研究理论的准确性，我们进行了广泛的反应性蒙特卡洛模拟，这些模拟在没有任何可调参数的情况下显示了理论和模拟之间的出色一致性。
We present a theory that enables us to calculate the effective surface charge of colloidal particles and to efficiently obtain titration curves for different salt concentrations. The theory accounts for the shift of pH of solution due to the presence of 1:1 electrolyte. It also accounts self-consistently for the electrostatic potential produced by the deprotonated surface groups. To examine the accuracy of the theory we have performed extensive reactive Monte Carlo simulations, which show excellent agreement between theory and simulations without any adjustable parameters.
