We extend dynamical self-consistent field theory (dSCFT) to large, nonlinear polymer chains to simulate the evolution of high-generation dendrimers in a solvent. Because the number of beads N within these bead–spring dendrimers is very large, we introduce a numerical technique to efficiently analyze the Rouse modes of the dendrimer through a decomposition of the dendrimer into many smaller subchains, achieving a significant improvement, from O(N2)$\mathcal{O}(N^2)$ to O(N)$\mathcal{O}(N)$, in the scaling of the simulation time for the Rouse motion of the dendrimer. By adjusting the strength of the interaction between dendrimer and solvent beads, we obtain qualitative and quantitative agreement with the core-chain morphology, 22 nm radius, and high degree of hydration measured experimentally using small-angle neutron scattering for 11-generation, glucose-based phytoglycogen dendrimers in water, validating dSCFT in this context.

中文翻译：

---

使用动态自洽场论对溶液中的高代树枝状聚合物进行高效建模

我们将动态自洽场论 (dSCFT) 扩展到大型非线性聚合物链，以模拟溶剂中高世代树枝状聚合物的演化。由于这些珠子弹簧树枝状聚合物中的珠子数量N非常大，因此我们引入了一种数值技术，通过将树枝状聚合物分解为许多较小的子链来有效地分析树枝状聚合物的劳斯模式，从而实现了显着的改进，氧( N2 )​$\mathcal{O}(N^2)$到在）​​$\mathcal{O}(N)$，在树枝状聚合物的劳斯运动的模拟时间的缩放中。通过调整树枝状聚合物和溶剂珠之间相互作用的强度，我们获得了与使用小角中子散射实验测量的 11 代葡萄糖-核链形态、22 nm 半径和高水合度的定性和定量一致性。基于植物糖原树枝状聚合物的水，在这方面验证 dSCFT。