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运用平均场动态密度泛函理论,对球状三嵌段共聚物在圆柱型受限空间的相行为进行了模拟研究。模拟结果表明:在不同的受限空间和表面场中,体系能够形成环绕表面的堆叠圆环、竖直的柱状相、有洞的层状相和同轴的层状相等不同于本体的有序微观结构。另外,新的序参量被定义,较好地反映了嵌段共聚物微观相分离的程度及相变情况。研究结果对实验制备新型高分子纳米材料提供了帮助。
The average field dynamic density functional theory was used to simulate the phase behavior of spherical triblock copolymers in a cylindrical confined space. The simulation results show that the system can form a stacking ring around the surface in different confined spaces and surface fields. The vertical columnar phase, the hole-lamellar phase and the coaxial lamellar phase are different from the ontology’s order micro structure. In addition, the new order parameter is defined, which better reflects the degree of phase separation and the phase transition of the block copolymers. The results of the experimental preparation of new polymer nanomaterials to help.