Terao Takamichi
Department of Applied Physics, Hokkaido University, Sapporo 060-8628, Japan.
Phys Rev E Stat Nonlin Soft Matter Phys. 2002 Oct;66(4 Pt 2):046707. doi: 10.1103/PhysRevE.66.046707. Epub 2002 Oct 30.
We study polyelectrolyte brushes in an electrolyte solution by molecular dynamics simulations. The efficient calculation method to treat the Coulomb systems with two-dimensional periodicity is presented, employing the particle-cell acceleration technique and the Lekner summation method. The structural formation of polyelectrolyte brushes and the electrostatic screening effect with monovalent salts are clarified numerically. The calculated results show the dependence of the structural formation in polyelectrolyte brushes on the grafting density and the concentration of added salts. The calculated results show the dependence on the grafting density and the concentration of added salts in the structural formation of polyelectrolyte brushes.
我们通过分子动力学模拟研究了电解质溶液中的聚电解质刷。提出了一种利用粒子-网格加速技术和莱克纳求和方法来处理具有二维周期性的库仑系统的高效计算方法。从数值上阐明了聚电解质刷的结构形成以及单价盐的静电屏蔽效应。计算结果表明聚电解质刷的结构形成对接枝密度和添加盐浓度的依赖性。计算结果表明聚电解质刷结构形成对接枝密度和添加盐浓度的依赖性。
