Density functional simulation of spontaneous formation of vesicle in block copolymer solutions.
Density functional simulation of spontaneous formation of vesicle in block copolymer solutions.
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DOI：
10.1063/1.2463426
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发表时间：
2007-01
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影响因子：
--
通讯作者：
Takashi Uneyama
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文献类型：
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作者：
Takashi Uneyama
作者基于密度泛函理论对嵌段共聚物溶液的囊泡形成过程进行了数值模拟。通过求解浓度的时间演化方程，表明聚合物囊泡是从均匀状态自发形成的。该模拟得到的囊泡形成机理与其他基于粒子模型的模拟结果以及实验结果一致。通过改变聚合物的体积分数或疏水子链与溶剂之间的Flory-Huggins相互作用参数等参数，也可以得到球形胶束、圆柱形胶束或双层结构。作者还指出，胶束结构的形态转变动力学可以通过控制Flory-Huggins相互作用参数来再现。
The author carries out numerical simulations of vesicle formation based on the density functional theory for block copolymer solutions. It is shown by solving the time evolution equations for concentrations that a polymer vesicle is spontaneously formed from the homogeneous state. The vesicle formation mechanism obtained by this simulation agrees with the results of other simulations based on the particle models as well as experiments. By changing parameters such as the volume fraction of polymers or the Flory-Huggins interaction parameter between the hydrophobic subchains and solvents, the spherical micelles, cylindrical micelles, or bilayer structures can also be obtained. The author also shows that the morphological transition dynamics of the micellar structures can be reproduced by controlling the Flory-Huggins interaction parameter.