用分子动力学研究化学凝胶化的斑片状粒子模型
A molecular dynamics study of chemical gelation in a patchy particle model
摘要：
我们报告事件驱动的分子动力学模拟的不可逆凝胶化的硬椭球体的革命包含几个关联的基团，其特征在于如何集群的大小分布演变为反应的程度的函数，低于和高于凝胶点。我们发现，在一个非常大的区间的值的反应的程度，无参数的平均场的预测是非常准确的，提供的证据表明，在这个模型的金斯堡区附近的凝胶点，非平均场效应是重要的，是非常有限的。我们还发现，弗洛里的假设后凝胶化制度适当地描述了集群的连接性，即使反应的程度的长时间限制没有达到完全反应的状态。这项研究表明，不可逆地聚集不对称的硬核片状颗粒可以提供一个接近实现的平均场模型，可用的理论预测可能有助于控制的结构和连接的凝胶状态。除了化学凝胶，该模型还与网络形成软材料有关，如具有生物选择性相互作用的系统，功能化分子和斑块状胶体。
英文摘要：
We report event-driven molecular dynamics simulations of the irreversible gelation of hard ellipsoids of revolution containing several associating groups, characterizing how the cluster size distribution evolves as a function of the extent of reaction, both below and above the gel point. We find that in a very large interval of values of the extent of reaction, parameter-free mean-field predictions are extremely accurate, providing evidence that in this model the Ginzburg zone near the gel point, where non-mean field effects are important, is very limited. We also find that the Flory's hypothesis for the post-gelation regime properly describes the connectivity of the clusters even if the long-time limit of the extent of reaction does not reach the fully reacted state. This study shows that irreversibly aggregating asymmetric hard-core patchy particles may provide a close realization of the mean-field model, for which available theoretical predictions may help control the structure and the connectivity of the gel state. Besides chemical gels, the model is relevant to network-forming soft materials like systems with bioselective interactions, functionalized molecules and patchy colloids.
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