Yang Manyi, Trizio Enrico, Parrinello Michele
Atomistic Simulations, Italian Institute of Technology 16156 Genova Italy
Department of Materials Science, Università di Milano-Bicocca 20126 Milano Italy.
Chem Sci. 2024 Jan 31;15(9):3382-3392. doi: 10.1039/d3sc06282a. eCollection 2024 Feb 28.
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 -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.
液态硫的异常λ转变被认为与八元硫环向长聚合物链的转变有关，这一转变已引起了广泛关注。然而，对于潜在的动态聚合过程仍缺乏详细描述。在此，我们研究了液态硫在λ转变过程中的聚合过程结构和机制，以及其环形成的逆过程。我们通过结合机器学习势和最先进的增强采样技术进行高质量分子动力学模拟来实现这一目标。通过我们的方法，我们获得了与实验结果高度一致的结构结果，并报告了有关该过程中涉及机制的宝贵动力学见解。
