Nishio T
Department of Physics, Hamamatsu University School of Medicine, Hamamatsu 431-31, Japan.
Biophys Chem. 1996 Jan;57(2-3):261-7. doi: 10.1016/0301-4622(95)00057-3.
Monte Carlo simulations of the potentiometric titration are carried out for (carboxymethyl)cellulose in aqueous salt solutions by a previously developed method. A nearly elliptic cylinder with spherical ionizable groups is assumed as model of (carboxymethyl)cellulose molecule. The spherical charges with a hard core potential are adopted as mobile hydrated ions. A fairly satisfactory agreement of the titration curves with the experimental data is achieved by using reasonable molecular dimensions. Dependence of the calculated titration profiles on the molecular model and the characteristics of the system are discussed.
采用先前开发的方法，对（羧甲基）纤维素在盐水溶液中的电位滴定进行了蒙特卡罗模拟。假定具有球形可电离基团的近椭圆圆柱体为（羧甲基）纤维素分子模型。采用具有硬核势的球形电荷作为可移动的水合离子。通过使用合理的分子尺寸，滴定曲线与实验数据取得了相当令人满意的一致性。讨论了计算得到的滴定曲线对分子模型和体系特性的依赖性。
