论文标题
核壳微凝胶通过降水聚合：计算机模拟
Core-shell microgels via precipitation polymerization: computer simulations
论文作者
论文摘要
在这项工作中，我们提出了一种新型的降水聚合计算模型，从而使人们可以通过实验过程通过现实的交联过程获得核心壳微凝胶。我们表明，交联的传导剂反应比R是微凝胶内部结构的原因。 R的值低于1，与早期反应阶段发生交替序列发生的情况相对应；这导致形成具有明显核心壳结构的微凝胶。小r值的悬空末端的分布变成双峰，并具有两个呈良好区分的峰，这对应于核心（短悬挂端）和电晕（长悬挂端）区域。密度曲线证实了小r的两个不同区域的存在：一个密集的交联芯和一个完全由悬挂的末端组成的松散的电晕，没有交叉链接。发现微凝胶形成过程中的交联的消耗与序列空间中蒙特卡洛（MC）模型的预测完全一致。
In this work we presented a novel computational model of precipitation polymerization allowing one to obtain core-shell microgels via a realistic cross-linking process based on the experimental procedure. We showed that the cross-linker-monomer reactivity ratios r are responsible for the microgel internal structure. Values of r lower than 1 correspond to the case when alternating sequences occur at the early reaction stages; this leads to the formation of microgels with pronounced core-shell structure. The distribution of dangling ends for small values of r becomes bimodal with two well-distinguished peaks, which correspond to the core (short dangling ends) and corona (long dangling ends) regions. The density profiles confirm the existence of two distinct regions for small r: a densely cross-linked core and a loose corona entirely consisting of dangling ends with no cross-linker. The consumption of the cross-linker in the course in the microgel formation was found to be in a perfect agreement with the predictions of Monte Carlo (MC) model in the sequence space.
