Efficient molecular dynamics in Coulomb systems with two-dimensional periodicity: Application to polyelectrolyte brushes.
Efficient molecular dynamics in Coulomb systems with two-dimensional periodicity: Application to polyelectrolyte brushes.
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二维周期性库仑系统中的高效分子动力学：在聚电解质刷中的应用。
DOI：
10.1103/physreve.66.046707
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发表时间：
2002
期刊：
影响因子：
--
通讯作者：
T. Terao
中科院分区：
文献类型：
--
作者：
T. Terao
我们通过分子动力学模拟研究电解质溶液中的聚电解质刷。提出了一种利用粒子 - 胞元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。通过数值方法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。计算结果表明在聚电解质刷的结构形成中对（其）接枝密度和添加盐浓度的依赖性。
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.