Density functional theories on self-assembling polymer/surfactant systems

为了研究聚合物/表面活性剂体系的介观动力学，我们发展了场理论和分子模型相结合的混合方法。1)采用自洽场和分子动力学模拟的混合方法模拟膜结构。2)将自洽场理论和相场理论相结合，研究了含聚合物膜的变形和流动行为。3)采用新发展的粗颗粒模型，结合溶剂的流体动力学方程，模拟了蠕虫状胶束体系。将该模型进一步与宏观流动模拟器相结合，实现了对非均质流的模拟。

To study mesoscopic dynamics of polymer/surfactant systems, we developed hybrid methods where field theories and molecular models are combined.1) Using a hybrid method of self-consistent field and molecular dynamics simulation, we simulated membrane structures. 2) A combination of self-consistent field theory and phase field theory was applied to deformations of membranes that contain polymers and flow behavior of these membranes. 3) Worm-like micellar systems were simulated using a newly-developed coarse-grained particle model with hydrodynamic equation for the solvent. This model was further combined with a macroscopic flow simulator that can simulate inhomogeneous flows.