发表机构
McKetta Department of Chemical Engineering, The University of Texas at Austin; Department of Chemical Engineering, Auburn University; Department of Chemical Engineering and Biointerfaces Institute, University of Michigan; McKetta Department of Engineering, The University of Texas at Austin（德克萨斯大学奥斯汀分校麦凯塔化学工程系; 奥本大学化学工程系; 密歇根大学生物界面研究所化学工程系; 德克萨斯大学奥斯汀分校麦凯塔工程学院）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
本文利用相对熵粗粒化方法，基于精细模拟数据构建了动态端交联星形聚合物的5珠最小模型，并探讨了粗粒化精度与状态点选择及计算效率间的权衡。
AI 中文摘要
尽管用于斑块吸引粒子的最小模型已经揭示了粒子价态如何指导胶体组装的强大设计规则，但针对可逆的、形成网络的星形聚合物的类似简单模型的研究较少。在此，我们利用相对熵粗粒化方法以及从更精细分辨率的珠簧星形聚合物模拟获得的结果，生成了动态端缔合四臂聚乙二醇大分子单体的5珠模型。我们比较了粗粒化与细粒化模型的结构相关性、网络连通性和相行为的结果，为粗粒化模型的准确性和可转移性如何依赖于所选粗粒化状态点提供了见解。结果还揭示了在粗粒化过程中减少自由度与扩大有效相互作用范围之间的内在权衡，这影响了所得模型中成对相互作用的总数，并对其计算效率产生影响。
英文摘要
Although minimalist models for patchy attractive particles have revealed powerful design rules for how particle valence directs colloidal assembly, less work has focused on comparably simple models of reversible, network-forming star polymers. Here, we use relative-entropy coarse-graining and simulation results from finer-resolution bead--spring star polymers to generate 5-bead models of dynamic, end-associating four-armed poly(ethylene glycol) macromers. Our results comparing structural correlations, network connectivity, and phase behavior of the coarse- and fine-grained models provide insight into how the accuracy and transferability of the coarse-grained models depend on the state point chosen for coarse-graining. The results also reveal intrinsic trade-offs between reducing degrees of freedom and expanding the range of effective interactions in coarse-graining that impact the total number of pairwise interactions in the resulting model, with implications for its computational efficiency.
Comments25 pages, 7 figures, 1 table
