National Institute for Nanotechnology, National Research Council of Canada, Edmonton, AB T6G 2M9, Canada.
Phys Chem Chem Phys. 2013 Apr 28;15(16):6128-38. doi: 10.1039/c3cp44285c. Epub 2013 Mar 18.
Simulations of microphase separation are carried out using the dissipative particle dynamics (DPD). By varying the concentration and temperature of resin solutions we explore mesomorphologies supported by the all-atom models. We found that for a low degree of functionalization the homogeneously distributed ionomers self-assemble into spherical micelles at solid loads below 31 wt%, subject to the activation energy barrier for the gradual growth of pre-micellar aggregates. Computed optimum aggregation numbers exhibit sensitivity to both the temperature-dependent interfacial tension and the ionic content and compare well with the experimental observations.
使用耗散粒子动力学（DPD）进行微相分离模拟。通过改变树脂溶液的浓度和温度，我们探索了全原子模型支持的介晶形态。我们发现，对于低功能化程度的离聚物，在固体负载低于 31wt%的情况下，均匀分布的离聚物自组装成球形胶束，这受到预胶束聚集体逐渐生长的活化能势垒的限制。计算出的最佳聚集数对界面张力和离子含量的温度依赖性都很敏感，并且与实验观察结果吻合得很好。
