Luiken Jurriaan A, Bolhuis Peter G
van 't Hoff Institute for Molecular Sciences, University of Amsterdam, P.O. Box 94157 1090 GD Amsterdam, The Netherlands.
Phys Rev E Stat Nonlin Soft Matter Phys. 2013 Jul;88(1):012303. doi: 10.1103/PhysRevE.88.012303. Epub 2013 Jul 8.
We report a numerical study of a simple, modified Asakura-Oosawa model for nanoparticles that are isotropically grafted with polymer chains. We perform canonical and grand-canonical Monte Carlo simulations to establish a qualitative morphology diagram, as well as quantitative phase diagrams. The morphology diagram qualitatively reproduces experimental observations and theoretical approaches employing more complex models. In addition, we establish the transition lines for a microphase separation and show that the phase behavior saturates for larger polymer sizes. An analytical treatment on the level of the second virial coefficient indicates that this saturation effect is caused by less effective shielding of nanoparticles by longer polymers. Our simple model enables large-scale particle-based simulations of self-assembly of polymer-coated particles.
我们报告了一项关于简单的、经过修改的用于各向同性接枝聚合物链的纳米颗粒的朝仓-大泽模型的数值研究。我们进行正则系综和巨正则系综蒙特卡罗模拟，以建立定性形态图以及定量相图。该形态图定性地再现了实验观察结果以及采用更复杂模型的理论方法。此外，我们确定了微相分离的转变线，并表明对于更大的聚合物尺寸，相行为趋于饱和。基于第二维里系数水平进行的分析表明，这种饱和效应是由较长聚合物对纳米颗粒屏蔽效果较差所导致的。我们的简单模型能够对聚合物包覆颗粒的自组装进行大规模基于粒子的模拟。
