发表机构
Scuola Internazionale Superiore di Studi Avanzati (SISSA)（国际高等研究院）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
该研究提出自组装蒙特卡洛方法，实现巨型聚合物熔体的高效平衡采样，揭示纠缠以局域结和环形式存在，且高斯连接积分随链长仅按N^{1/4}增长。
AI 中文摘要
拓扑纠缠对于理解和预测聚合物熔体的性质至关重要。然而，它们使得平衡采样在计算上具有挑战性，因为去相关时间随链长迅速增长。在此，我们引入一种蒙特卡洛方案，通过工作在自组装系综而非固定组成中，绕过了典型的计算瓶颈。严格局部的移动在保持线性链数目守恒的同时，高效地跨尺度传播主链重连，实现了去相关时间随系统尺寸的近线性标度，$\tau_{\rm eq}\sim V^{1.0}$。利用该方法（针对完全填充晶格而制定），我们平衡了总计高达约 $1.1\times 10^9$ 个单体的周期性系统，进入了不受晶格细节影响的普适熔体区域。我们分析了链长高达 $N\simeq 5 \times 10^5$ 个单体的链内和链间纠缠，揭示它们表现为局域结和环，而非全局缠结。最后，我们表明相邻链之间的高斯连接积分的大小仅随 $N^{1/4}$ 增长。
英文摘要
Topological entanglements are central to understanding and predicting the properties of polymer melts. Yet, they make equilibrium sampling computationally challenging, as decorrelation times grow rapidly with chain length. Here, we introduce a Monte Carlo scheme that bypasses typical computational bottlenecks by working in a self-assembly ensemble rather than at fixed composition. Strictly local moves efficiently propagate backbone reconnections across scales while conserving the number of linear chains, achieving near-linear scaling of decorrelation time with system size, $τ_{\rm eq}\sim V^{1.0}$. With this method, formulated for a fully-packed lattice, we equilibrate periodic systems totalling up to $\simeq 1.1\times 10^9$ monomers, accessing a universal melt regime insensitive to lattice details. We analyze intra- and inter-chain entanglements for chains of up to $N\simeq 5 \times 10^5$ monomers, revealing that they manifest as localized knots and links rather than as global tangles. Finally, we show that the magnitude of the Gauss linking integral between neighbouring chains grows only as $N^{1/4}$.
CommentsMain text: 12 pages and 6 figures. Supplementary material: 11 pages and 12 figures
Journal refNature Communications volume 17, Article number: 7918 (2026)
DOI：10.1038/s41467-026-74480-4
