Calculation of the Micellar Structure of Polymer Surfactant on the Basis of the Density Functional Theory
Calculation of the Micellar Structure of Polymer Surfactant on the Basis of the Density Functional Theory
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DOI：
10.1021/ma0507746
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发表时间：
2005-04
期刊：
影响因子：
5.5
通讯作者：
Takashi Uneyama;M. Doi
中科院分区：
文献类型：
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作者：
Takashi Uneyama;M. Doi
两亲性嵌段共聚物溶液形成各种胶束结构，包括胶束和小泡。我们将所提出的嵌段共聚物的密度泛函理论应用于两亲嵌段共聚物体系。对AB两嵌段共聚物溶液和AB两嵌段共聚物/A均聚物共混体系进行了三维(3D)模拟，结果表明形成了球形胶束、柱状胶束和球形囊泡。AB两嵌段共聚物/A均聚物共混物的相图与实验得到的相图定性一致。
Amphiphilic block copolymer solutions form various micellar structures, including micelles and vesicles. We applied the density functional theory for block copolymers, which we have proposed, to amphiphilic block copolymer systems. The 3-dimensional (3D) simulation for AB diblock copolymer solutions and AB diblock copolymer/A homopolymer blends has been done, and it is shown that the spherical micelles, cylindrical micelles, and spherical vesicles are formed. It is also shown that the phase diagram for AB diblock copolymer/A homopolymer blends qualitatively agrees with the phase diagram obtained by the experiment.