Molecular dynamics simulation of micelle formation in amphiphilic solution
Molecular dynamics simulation of micelle formation in amphiphilic solution
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DOI：
10.1080/08927020601052948
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发表时间：
2007-01-01
影响因子：
2.1
通讯作者：
Tamura, Y.
中科院分区：
文献类型：
--
作者：
Fujiwara, S.;Itoh, T.;Tamura, Y.
采用分子动力学模拟方法研究了两亲性溶液中粗粒刚性两亲体的胶束形成过程。在我们的模拟模型中，亲疏水相互作用的强度可以独立变化。我们的模拟表明，在较低的温度下，两亲分子的随机构型在较高的温度下被淬灭，形成了各种胶束结构。随着亲水性相互作用强度的增加，胶束的形状由盘状（双层）变为圆柱形，再变为球形。还发现，胶束的形成是通过较小的胶束的聚并而逐步进行的。通过对两亲分子的取向顺序分析，得出了取向顺序参数可用于区分胶束形状的结论。
The micelle formation in amphiphilic solution is investigated by molecular dynamics (MD) simulation of coarse-grained rigid amphiphiles with explicit solvent molecules. In our simulation model, the intensity of the hydrophilic interaction and the hydrophobic interaction can be varied independently. Our simulations show that various kinds of micellar structures are formed at a lower temperature by quenching from a random configuration of amphiphilic molecules in solution at a higher temperature. The micellar shape changes from a disc (bilayer) into a cylinder and then into a sphere as the intensity of the hydrophilic interaction increases. It is also found that the micelle formation proceeds in a stepwise fashion through the coalescence of smaller micelles. From the analysis of the orientational order for the amphiphilic molecules, it is concluded that the orientational order parameters can be used to distinguish the micellar shapes clearly.