双亲三嵌段共聚物在溶液中自组装形态的模拟

Simulated Annealing Study of the Self-assembly of Amphiphilic Triblock Copolymer in Solution

利用模拟退火方法模拟了对称的双亲三嵌段共聚物在溶液中的自组装过程．研究了溶剂和聚合物之间的相互作用对处于溶液中的三嵌段共聚物聚集体形态的影响；同时,对比了不同结构(ABA和BAB)三嵌段共聚物的自组装形态．模拟结果表明随着溶剂和疏水嵌段(B段)之间的相互作用(ε_(BS))的增加,共聚物自组装形态依次为球状、短柱状、柱状、短柱状、洋葱状．当溶剂和亲水嵌段(A段)之间的相互作用(ε_(AS))由-0．2变为0．0时,在较小的ε_(BS)值下出现上述胶束形态的转变．同时由模拟结果表明,与ABA相比,三嵌段共聚物BAB在较小的ε_(BS)值处出现上述胶束形态转变．

The simulated annealing method is used to study the self-assembling process of the symmetric triblock copolymer in solvents selective for block A. The influence of the block architecture and the interactions between the solvent and the polymer on the morphology of triblock copolymer aggregates in solution is studied. It is shown that the morphology of the aggregate changes from sphere to rod, and to onion with increasing the interaction between solvent and the hydrophobic blocks B. When we change εAS from -0. 2 to 0. 0 or change the copolymers architecture from ABA to BAB, the same morphological sequence occurs, while the morphological transitions of the aggregates occur at lower εBS values.