标题： 液态硫在$λ$转变中的结构和聚合 显示英文标题

标题： Structure and polymerization of liquid sulfur across the $λ$-transition

摘要： 液态硫的异常$\lambda$转变，据认为与八元硫环转化为长链聚合物有关，引起了广泛关注。 然而，对这一动态聚合过程的详细描述仍然缺失。 在此，我们研究了液态硫在$\lambda$转变及其反向环形成过程中的结构和聚合机制。 我们通过结合机器学习势能和最先进的增强采样技术进行高质量的第一性原理分子动力学模拟来实现这一点。 通过我们的方法，我们获得了与实验结果良好一致的结构结果，并报告了该过程中涉及机制的宝贵动态见解。 显示英文摘要

摘要： The anomalous $\lambda$-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 $\lambda$-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.