Molecular Dynamics Simulation of Phase Behavior in a Bolaamphiphilic Solution
Molecular Dynamics Simulation of Phase Behavior in a Bolaamphiphilic Solution
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DOI：
10.1585/pfr.10.3401029
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发表时间：
2015-04
影响因子：
0.8
通讯作者：
Susumu Fujiwara;Takumi Miyata;M. Hashimoto;Y. Tamura;Hiroaki Nakamura;R. Horiuchi
中科院分区：
文献类型：
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作者：
Susumu Fujiwara;Takumi Miyata;M. Hashimoto;Y. Tamura;Hiroaki Nakamura;R. Horiuchi
采用分子动力学方法对含显性溶剂分子的半柔性两亲分子的相行为进行了研究。我们的模拟结果表明，得到了六种自组装结构(球形胶束、蠕虫状胶束、双连续结构、六方结构、板状胶束和片状结构)。结果表明，在低浓度下，随着亲水相互作用的增加，片状胶束转变为蠕虫状胶束，再转变为球形胶束。相反，在中等浓度时，片层结构转变为双连续结构；然后随着亲水相互作用的增加，它转变为蠕虫状胶束或六方结构。还观察到两亲分子端键的全局取向有序参数可以清楚地区分随机取向结构(球形胶束、蠕虫状胶束和双连续结构)、片状结构、六方结构和片状胶束。
The phase behavior of bolaamphiphilic solutions is studied by coarse-grained molecular dynamics simulations of semiflexible bolaamphiphilic molecules with explicit solvent molecules. Our simulations show that six kinds of self-assembled structures (spherical micelles, worm-like micelles, bicontinuous structure, hexagonal structure, plate-like micelles, and lamellar structure) are obtained. It is established that, at low concentrations, a plate-like micelle changes to worm-like micelles, and then to spherical micelles as the hydrophilic interaction increases. Conversely, at intermediate concentrations, a lamellar structure changes to a bicontinuous structure; it then changes to worm-like micelles or a hexagonal structure as the hydrophilic interaction increases. It is also observed that the global orientational order parameter for the end bonds of bolaamphiphilic molecules can be used to clearly distinguish between the randomly-oriented structures (the spherical micelles, the worm-like micelles, and the bicontinuous structure), the lamellar structure, the hexagonal structure, and the plate-like micelles.