CAS Key Laboratory of Soft Matter Chemistry, Department of Polymer Science and Engineering, University of Science and Technology of China, Hefei, Anhui 230026, People's Republic of China.
Phys Chem Chem Phys. 2010 Jun 21;12(23):6135-9. doi: 10.1039/b924281c. Epub 2010 Apr 20.
The conformational behaviors of charged brushes on a micelle self-assembled by charged-neutral diblock copolymers in salt-free solution are extensively analyzed using a coarse-grained dissipative particle dynamic (DPD) simulation. When only monovalent counterions exist, the brush conformation of the corona in the micelle is exactly consistent with the predictions from the blob-scaling theory based on the spherical polyelectrolyte brush model, which differentiates the system into three distinct regimes: (I) quasi-neutral regime, (II) "Pincus" regime, and (III) osmotic regime. For multivalent counterions such as divalence and trivalence, however, the strong electrostatic correlations lead the micelle structures to deviate obviously from those of scaling predictions. The collapse of the brush appears to be due to the drop in the osmotic pressure inside the corona region of the micelle.
在无盐溶液中，通过带电-中性两亲嵌段共聚物自组装形成的胶束上的带电刷的构象行为，利用粗粒耗散粒子动力学（DPD）模拟进行了广泛分析。当仅存在单价抗衡离子时，胶束中冠状物的刷构象与基于球形聚电解质刷模型的blob-scaling 理论的预测完全一致，这将系统分为三个不同的区域：（I）准中性区、（II）“Pincus”区和（III）渗透压区。然而，对于像二价和三价这样的多价抗衡离子，强静电相关性导致胶束结构明显偏离了标度预测。刷的坍塌似乎是由于胶束冠状区域内渗透压的下降所致。
