通过催化反应构建polymer凝胶
Structuring polymer gels via catalytic reactions
摘要：
我们使用计算机模拟来研究如何在聚合物溶胶中的催化反应可以诱导聚合物凝胶的形成。为了这个目的，我们考虑一个解决方案的均聚物中，自由扩散的催化剂转换成有吸引力的B的最初排斥A单体。我们发现，在低温下，该反应将聚合物溶液转化为具有簇相形式的非常规则的介观结构的物理凝胶，在通过温度淬火获得的通常的均聚物凝胶中不存在。我们研究了这种微观结构如何取决于催化剂浓度，温度和聚合物密度，并表明其形成的动力学可以理解的半定量的方式使用粒子之间的相互作用势作为输入。共聚物的结构和AB序列从反应中产生的相关的无规共聚物的相行为的上下文中可以讨论。在我们的模拟中发现的旋节线的位置与分析预测是一致的。最后，我们表明，所观察到的结构不仅取决于A和B单体的化学分布，但也对这种分布的形成模式。
英文摘要：
We use computer simulations to investigate how a catalytic reaction in a polymer sol can induce the formation of a polymer gel. To this aim we consider a solution of homopolymers in which freely-diffusing catalysts convert the originally repulsive A monomers into attractive B ones. We find that at low temperatures this reaction transforms the polymer solution into a physical gel that has a remarkably regular mesostructure in the form of a cluster phase, absent in the usual homopolymer gels obtained by a quench in temperature. We investigate how this microstructuring depends on catalyst concentration, temperature, and polymer density and show that the dynamics for its formation can be understood in a semi-quantitative manner using the interaction potentials between the particles as input. The structuring of the copolymers and the AB sequences resulting from the reactions can be discussed in the context of the phase behaviour of correlated random copolymers. The location of the spinodal line as found in our simulations is consistent with analytical predictions. Finally, we show that the observed structuring depends not only on the chemical distribution of the A and B monomers but also on the mode of formation of this distribution.
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