液硫跨λ相变的结构与聚合
Structure and polymerization of liquid sulfur across the $λ$-transition
AI总结：
本文通过分子动力学模拟研究液硫跨λ相变的结构与聚合机制，揭示了硫环转化为聚合物的动态过程。
摘要：
液硫的异常λ相变，被认为与八元硫环转变为长链聚合物有关，已引起广泛关注。然而，其底层动态聚合过程的详细描述仍缺失。本文通过结合机器学习势能和前沿增强采样技术，进行高精度分子动力学模拟，研究了液硫跨λ相变过程中的结构和聚合机制，以及其逆过程环的形成。我们的方法获得了与实验一致的结构结果，并揭示了过程中涉及的动态机制。
英文摘要：
The anomalous $λ$-transition of liquid sulfur, which is supposed to be related to the transformation of eight-membered sulfur rings into long polymeric chains, has attracted considerable attention. However, a detailed description of the underlying dynamical polymerization process is still missing. Here, we study the structures and the mechanism of the polymerization processes of liquid sulfur across the $λ$-transition as well as its reverse process of formation of the rings. We do so by performing ab-initio-quality molecular dynamics simulations thanks to a combination of machine learning potentials and state-of-the-art enhanced sampling techniques. With our approach, we obtain structural results that are in good agreement with the experiments and we report precious dynamical insights into the mechanisms involved in the process.
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