Dissipative particle dynamics simulation of T- and X-shaped polyphilic molecules exhibiting honeycomb columnar phases
Dissipative particle dynamics simulation of T- and X-shaped polyphilic molecules exhibiting honeycomb columnar phases
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DOI：
10.1039/b813015a
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发表时间：
2009-01
期刊：
影响因子：
3.4
通讯作者：
M. A. Bates;M. Walker
中科院分区：
文献类型：
--
作者：
M. A. Bates;M. Walker
耗散粒子动力学模拟被用来调查的T-和X-形bola两亲物的柱状相的结构。这些两亲性分子由棒状芳香核组成，在每个末端具有极性基团。T形分子中存在一个侧链，X形分子中存在两个侧链。模拟结果表明，这两种分子均表现出正方形和六边形的柱状相，其中柱壁由芳香核构成，极性基团位于柱的边缘，侧链填充在柱的内部.对于T形分子，柱总是双壁的。相反，对于X形分子，柱状相是单壁的，与X射线衍射研究一致。
Dissipative particle dynamics simulations are used to investigate the structure of the columnar phases in T- and X-shaped bolaamphiphiles. These amphiphilic molecules consist of a rod-like aromatic core, with a polar group at each end. A single lateral chain is present in the T-shaped molecules and two lateral chains are present for X-shaped molecules. The simulations indicate that both types of molecules exhibit square and hexagonal columnar phases, in which the walls of the columns are formed by the aromatic core, the polar groups are located at the edges and the lateral chains fill the interiors of the columns. For the T-shaped molecules, the columns are always double walled. In contrast, for the X-shaped molecules, the columnar phases are single walled, in agreement with X-ray diffraction studies.