带电聚合物刷的分子动力学模拟和研究

主要介绍通过分子动力学模拟来研究带电聚合物刷在水溶液和盐溶液中的结构性质，分别给出不同吸附密度下的单体密度，补偿离子分布图。通过模拟得到的刷子高度与通过新标度理论得到的高度值吻合的很好。验证了在渗透区，吸附密度对刷子的高度是存在影响的，并讨论了在同一吸附密度下，Debye长度对刷子结构的影响，刷子的高度随着Debye长度的增大而变大，进而达到通过盐离子浓度来控制刷子结构的目的。

Molecular Dynamics Simulation and Researches for Polyelectrolyte Brush

Molecular Dynamics （MD） Simulation is used to study the structures of polyelectrolyte brush in salt and salt-free solvents. The monomer density and counter ions distributions arc presented under different grafting densities. The brush height from MD simulation agrees well with the result from the new scaling law. It is proved that grafting densities take effects on brush height in osmotic region. The effects of Debye length on brush structure are discussed under the same grafting density. The longer Debye-length causes the longer brush height. The salt concentration can be used to control the brush structures.