Polymer Program, Institute of Materials Science and Department of Physics, University of Connecticut, Storrs, Connecticut 06269, United States.
Langmuir. 2010 Dec 7;26(23):18374-81. doi: 10.1021/la103229u. Epub 2010 Nov 1.
Using molecular dynamics simulations, we study the effect of the brush grafting density and degree of polymerization of the side chains on conformations of brush layers made of charged bottle-brush macromolecules. The thickness of the brush layer first decreases with increasing brush grafting density; then, it saturates and remains constant in the wide interval of the brush grafting densities. The brush layers consisting of the bottle-brush macromolecules with longer side chains have a larger layer thickness. The elongation of the side chains of the bottle-brush macromolecules decreases with increasing brush grafting density. This contraction of the side chains is due to counterion condensation inside the volume occupied by bottle-brushes. Our simulations showed that counterion condensation is a multiscale process reflecting different symmetries of the bottle-brush layer.
利用分子动力学模拟，我们研究了侧链的刷接枝密度和聚合度对带电瓶刷大分子形成的刷层构象的影响。刷层的厚度首先随刷接枝密度的增加而减小；然后，在宽的刷接枝密度范围内达到饱和并保持不变。由具有较长侧链的瓶刷大分子组成的刷层具有较大的层厚度。瓶刷大分子的侧链伸长随刷接枝密度的增加而减小。这种侧链的收缩是由于在瓶刷占据的体积内反离子的凝聚。我们的模拟表明，反离子凝聚是一个多尺度过程，反映了瓶刷层的不同对称性。
