Hehmeyer Owen J, Stevens Mark J
Department of Chemical Engineering, Princeton University, Princeton, NJ 08544, USA.
J Chem Phys. 2005 Apr 1;122(13):134909. doi: 10.1063/1.1871937.
Molecular dynamics simulations of polyelectrolytes grafted to two apposing surfaces were performed. Bead-spring polymer models are used to treat flexible chains [e.g., sodium poly(styrene sulfonate)] and stiff chains (double-stranded DNA). The counterions are explicitly treated. The effect of the surface density of the grafted polymer, the chain length, and the gap width on the structure and the pressure were studied. Results are compared to experimental measurements and to simulations of polyelectrolyte brushes on a single surface. The density profiles exhibit a maximum not found in single surface data. The maximum is due to the brushes shrinking to avoid interpenetration.
对接枝到两个相对表面的聚电解质进行了分子动力学模拟。采用珠簧聚合物模型来处理柔性链（如聚（苯乙烯磺酸钠））和刚性链（双链DNA）。对抗衡离子进行了显式处理。研究了接枝聚合物的表面密度、链长和间隙宽度对结构和压力的影响。将结果与实验测量值以及单个表面上聚电解质刷的模拟结果进行了比较。密度分布呈现出单表面数据中未发现的最大值。该最大值是由于刷子收缩以避免相互渗透所致。
