Optimizing chain bridging in complex block copolymers
Optimizing chain bridging in complex block copolymers
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DOI：
10.1021/ma0100753
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发表时间：
2001-06
期刊：
影响因子：
5.5
通讯作者：
F. Drolet;G. Fredrickson
中科院分区：
文献类型：
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作者：
F. Drolet;G. Fredrickson
Ryu、Hermel及其同事最近的实验表明，在热塑性ABABA五嵌段共聚物中，桥接A-嵌段的存在与实际韧性之间存在相关性。在此基础上，我们开发了一种计算工具，用于评估复杂嵌段共聚物中内部嵌段的平均桥接分数，并将该工具应用于自洽场理论计算的中间相结构中桥接分数的优化。我们确定了ABABA五嵌段共聚物的最佳分子设计，可以提供高模量和高韧性的有用组合。进一步的应用程序的方法，在复杂的ABC和ABCA嵌段共聚物形成的中间相的性能筛选进行了讨论。
Recent experiments by Ryu, Hermel, and co-workers have demonstrated a correlation between the presence of bridging A-blocks and practical toughness in themoplastic ABABA pentablock copolymers. Building on this observation, we develop a computational tool for evaluating average bridging fractions of internal blocks in complex block copolymers and apply the tool to the optimization of bridging fractions in mesophase structures computed with self-consistent-field theory. We identify optimal molecular designs for ABABA pentablock copolymers that could provide the useful combination of high modulus and high toughness. Further applications of the approach to property screening in complex mesophases formed by ABC and ABCA block copolymers are discussed.