高等学校化学学报Issue(2)：440-448,9.DOI:10.7503/cjcu20130583
长棒状T形三组分双亲分子相行为的耗散粒子动力学模拟
Dissipative Particle Dynamics Simulation of the Phase Behavior of T-shaped Ternary Amphiphiles Possessing Long Rod-like Mesogens
摘要
Abstract
Using dissipative particle dynamics simulations, a phase diagram in terms of temperature and lateral chain length was established, related structural parameters and the effective volume fraction of lateral chains fL related to each mesophase were calculated. The experimentally observed pentagonal, hexagonal co-lumnar phase and the lamellar phase where rods are stacked with in-plane order are firstly reproduced. The re-sults show that the phase sequence and structures in the diagram of T-shaped ternary amphiphilies with long rod-like mesogens agree well with previous reports, the effective volume fraction of lateral chains fL related to each mesophase is also quantitatively consistent with the experimental value. These combined results demon-strate that the coarse graining model in our simulation reflects essential structural features of T-shaped real mo-lecules like molecular topology, excluded volume effects, tendency to phase separation, the length-to-width ra-tio of rod liquid crystal unit and the spatial effects of lateral chains, and they also confirm the fact that the size of lateral chains plays an important role in affecting the self-assembled structures of nonlinear systems and the distribution of each constituent.关键词
T形三组分双亲分子/相行为/耗散粒子动力学模拟Key words
T-shaped ternary amphiphilie/Phase behavior/Dissipative particle dynamics simulation分类
化学化工引用本文复制引用
刘晓晗,郭洪霞..长棒状T形三组分双亲分子相行为的耗散粒子动力学模拟[J].高等学校化学学报,2014,(2):440-448,9.基金项目
国家自然科学基金(批准号:21174154,50930002,20874110)资助.@@@@Supported by the National Natural Science Foundation of China (Nos.21174154,50930002,20874110) （批准号:21174154,50930002,20874110）
