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首页> 外文会议>International Conference of Computational Methods in Sciences and Engineering 2007(ICCMSE 2007); 20070925-30; Corfu(GR) >Computer Design of Copolymers with Desired Functionalities: Microphase Separation in Diblock Copolymers with Amphiphilic Block
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Computer Design of Copolymers with Desired Functionalities: Microphase Separation in Diblock Copolymers with Amphiphilic Block

机译：具有所需功能的共聚物的计算机设计：具有两亲嵌段的二嵌段共聚物中的微相分离

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摘要

Using the mesoscale simulation techniques, self-consistent field (SCF) method and dissipative particle dynamics (DPD), we study microphase separation in the melt of amphiphiliconpolar diblock copolymers. It is shown that the phase diagram for the melt of diblock copolymers with an amphiphilic block can be significantly different from that known for the conventional model of a diblock copolymer. In particular, we find that longer nonpolar blocks may be assembled in micelles separated by a matrix of shorter amphiphilic blocks. The physical reason behind this is connected with the surface activity of amphiphilic monomer units, which forces them to be located in the regions of maximum concentration gradient. In the limit of significant amphiphilicity (surface activity), the resulting morphology corresponds to thin channels and slits of amphiphilic units penetrating through the matrix of a major nonpolar component.
机译：使用中尺度模拟技术，自洽场（SCF）方法和耗散粒子动力学（DPD），我们研究了两亲/非极性二嵌段共聚物熔体中的微相分离。结果表明，具有两亲性嵌段的二嵌段共聚物的熔体的相图可以与二嵌段共聚物的常规模型中已知的相图显着不同。特别是，我们发现较长的非极性嵌段可能组装在由较短的两亲性嵌段的基质隔开的胶束中。这背后的物理原因与两亲性单体单元的表面活性有关，这迫使它们位于最大浓度梯度区域内。在明显的两亲性（表面活性）的极限内，所得形态对应于两性单位穿过主要非极性组分基质的细通道和狭缝。

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