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首页> 外文期刊>The Journal of Chemical Physics >A Monte Carlo simulation for the micellization of ABA- and BAB-type triblock copolymers in a selective solvent. II. Effects of the block composition
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A Monte Carlo simulation for the micellization of ABA- and BAB-type triblock copolymers in a selective solvent. II. Effects of the block composition

机译:选择性溶剂中ABA和BAB型三嵌段共聚物胶束化的Monte Carlo模拟。二。块组成的影响

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摘要

The micellization behaviors of two types of ABA and BAB triblock copolymers with different block compositions in a solvent selective for block A are investigated by using the grand canonical Monte Carlo simulation combined with the multiple histogram method. The block composition and sequence are found to significantly control the micelle formation and the association behavior for both types of triblock copolymers. The thermodynamic analysis shows that DeltaH(0) and DeltaS(0) decreases as the length of insoluble block B decreases, indicating that the driving force toward micellization decreases with decreasing the B block length for both types of copolymers. On the other hand, BAB copolymers show less negative DeltaH(0) and more negative DeltaS(0) than ABA at all the compositions except at f(B)=0.20, where the reduced capability of BAB copolymer to form micelle leads to increase the amount of dangling chains in the micelle, yielding less negative DeltaS(0). The basic micellar parameters such as the micellar size, the micellar shape, and the distribution of segments in a micelle are examined as a function of block composition and sequence. It is evident that the micelle formation of triblock copolymer follows the closed association mechanism, irrespective of the block composition and sequence. (C) 2002 American Institute of Physics. [References: 39]
机译:通过使用经典正则蒙特卡罗模拟与多重直方图方法相结合,研究了具有不同嵌段组成的两种类型的ABA和BAB三嵌段共聚物在对嵌段A有选择性的溶剂中的胶束化行为。发现嵌段组成和序列显着控制两种类型的三嵌段共聚物的胶束形成和缔合行为。热力学分析表明,随着不溶性嵌段B长度的减小,DeltaH(0)和DeltaS(0)减小,表明两种类型的共聚物的胶束化驱动力均随着B嵌段长度的减小而减小。另一方面,除f(B)= 0.20以外,在所有组成下,BAB共聚物的负DeltaH(0)负值均比ABA少,而DeltaS(0)负值则更多,这是因为BAB共聚物形成胶束的能力降低而导致胶束中的悬链数量,产生的负DeltaS(0)更少。检查基本的胶束参数,例如胶束大小,胶束形状和胶束中片段的分布,作为嵌段组成和序列的函数。显然,三嵌段共聚物的胶束形成遵循闭合缔合机理,而与嵌段组成和序列无关。 (C)2002美国物理研究所。 [参考:39]

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