Mesoscopic simulation of phase behaviors and structures in an amphiphile-solvent system
Mesoscopic simulation of phase behaviors and structures in an amphiphile-solvent system
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两亲溶剂体系中相行为和结构的介观模拟
DOI：
10.1103/physreve.89.062310
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发表时间：
2014
期刊：
影响因子：
--
通讯作者：
T. Kato
中科院分区：
文献类型：
--
作者：
K. Yamada;E. Yasuno;Y. Kawabata;T. Okuzono;T. Kato
我们用密度泛函理论对两亲分子和溶剂混合物的介观结构进行了三维模拟，条件是(I)分子的尺寸远大于和(Ii)与的亲和力远大于与的亲和力。首先，我们计算了层状相、六方填充圆柱体、体心立方球体、面心立方球体和回旋相五种周期结构的自由能随()和参数()的不同设置。通过比较这些结构的自由能，得到了相图。除了这些周期结构外，还可以得到球形和棒状胶束等非周期结构，尽管它们可能是亚稳态相。
We have performed a three-dimensional simulation of mesoscopic structures in a mixture ofamphiphilic molecule andsolvent by employing the density-functional theory under the conditions that (i) the size of theis much larger thanand (ii) the affinity betweenandis much larger than the affinity betweenand. First, we have calculated the free energy of five periodic structures, i.e., the lamellar phase, hexagonally packed cylinders, body-centered-cubic spheres, face-centered-cubic spheres, and gyroid phase for different sets of the concentration of() and theparameter (). By comparing the free energies for these structures, the-phase diagram has been obtained. In addition to these periodic structures, it has been shown that nonperiodic structures such as spherical and rodlike micelles can be obtained although they might be metastable phase.