正弦函数状双层膜的自洽场模拟

Self-Consistent Field Simulation of Sinusoidal Function-Like Bilayers

由脂质、表面活性剂和嵌段共聚物等两亲性分子自组装形成的双层膜在生物和物理化学体系中普遍存在。已有研究中模拟了圆柱状、球状双层膜,本文基于高分子自洽场理论,引入界面约束来考察正弦柱面状双层膜,模拟其结构,并计算其自由能。结果发现当随着正弦状双层膜的振幅变大时,自洽场模拟得到的双层膜的形状已不再是标准的正弦函数状。

Bilayers formed by the self-assembly of amphiphilic molecules such as lipids, surfactants and block copolymers are commonly found in biological and physicochemical systems. Cylindrical and spherical bilayers have been simulated in previous studies. Based on the self-consistent field theory of polymers, this paper introduces interface constraints to investigate the sinusoidal cylindrical bilayer membranes, simulate their structures, and calculate their free energies. It is found that when the amplitude of the sinusoidal bilayer becomes larger, the shape of the bilayer obtained from the self-consistent field simulation is no longer the standard sine function shape.