Chremos Alexandros, Douglas Jack F
Materials Science and Engineering Division, National Institute of Standards and Technology, Gaithersburg, MD, 20899, U.S.A.
MRS Adv. 2016;1(25):1841-1846. doi: 10.1557/adv.2016.12. Epub 2016 Feb 11.
We explore the impact of monovalent counter-ions on the molecular conformation of highly charged flexible polyelectrolytes for a range of molecular topologies (linear chains, stars, and unknotted and trefoil rings) by molecular dynamics simulations that include an explicit solvent having short range interaction with the polyelectrolyte. In particular, we investigate how the counter-ions near the polyelectrolytes with variable mass influence the average molecular shape. We also characterize the interfatially "bound" counter-ions by calculating the time-averaged number of interfacial counter-ions, as well as the degree to which the polyelectrolytes wrap around the counter-ions by calculating the number of contacts between the counter-ions and the polyelectrolyte.
我们通过分子动力学模拟来探究单价抗衡离子对一系列分子拓扑结构（线性链、星形、无结环和三叶结环）的高电荷柔性聚电解质分子构象的影响，该模拟包括与聚电解质具有短程相互作用的显式溶剂。特别地，我们研究了具有可变质量的聚电解质附近的抗衡离子如何影响平均分子形状。我们还通过计算界面抗衡离子的时间平均数量来表征界面“结合”的抗衡离子，并通过计算抗衡离子与聚电解质之间的接触数量来表征聚电解质围绕抗衡离子的程度。
