Molecular Dynamics Simulation of Micellar Shape Transition in Amphiphilic Solutions
Molecular Dynamics Simulation of Micellar Shape Transition in Amphiphilic Solutions
复制标题
两亲溶液中胶束形状转变的分子动力学模拟
DOI：
10.1585/pfr.9.3401067
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发表时间：
2014
影响因子：
0.8
通讯作者：
R. Horiuchi
中科院分区：
文献类型：
--
作者：
Susumu Fujiwara;M. Hashimoto;Y. Tamura;Hiroaki Nakamura;R. Horiuchi
用含显性溶剂的刚性两亲分子的粗粒分子动力学模拟研究了两亲溶液中胶束的形状转变。我们的模拟表明，随着亲水相互作用的增加，胶束的主要形状从圆盘到圆柱体，再到球形。我们发现，随着亲水相互作用的增加，即使在胶束形状转变过程中，势能也单调地减小，而势能的斜率随着胶束形状转变而逐渐减小。我们还确定了圆柱体和圆盘之间的亲水相互作用强度存在一个很宽的共存区域，而圆柱体和圆盘之间的共存区域很窄。
The micellar shape transition in amphiphilic solutions is studied by coarse-grained molecular dynamics simulations of rigid amphiphilic molecules with explicit solvent molecules. Our simulations show that the dominant micellar shape changes from disc to cylinder, and then to sphere as the hydrophilic interaction increases. We find that, as the hydrophilic interaction increases, the potential energy decreases monotonically even during the micellar shape transition, whereas the slope of the potential energy decreases in a stepwise manner in relation to the micellar shape transition. We also ascertained that there exists a wide coexistence region in the intensity of the hydrophilic interaction between a cylinder and a sphere, whereas the coexistence region between a cylinder and a disc is very narrow.