Molecular dynamics animations of interactions between diradical PAHs. Supplemental to Paper: π-Diradical aromatic soot precursors in flames

This dataset contains five movie files, provided as supplementary information for the submitted publication "π-Diradical aromatic soot precursors in flames". Each movie file shows the interactions between two diradical PAHs as predicted by a combination of classical molecular dynamics for the physical interactions and quantum molecular dynamics for the bond formation/reactive interactions. These movies show diradical PAHs interacting both physically and chemically at flame temperatures, highlighting their potential to act as precursors for soot formation. More details are found in the main publication.

本数据集包含5个视频文件，作为已投稿学术论文《π-Diradical aromatic soot precursors in flames》的补充资料。每个视频文件均展示了两种双自由基多环芳烃（diradical PAHs）之间的相互作用过程，该过程由经典分子动力学与量子分子动力学联合模拟预测得到：其中经典分子动力学用于模拟物理相互作用，量子分子动力学用于模拟键形成与反应性相互作用。这些视频呈现了双自由基多环芳烃在火焰温度下同时发生物理与化学相互作用的全过程，凸显了其作为炭黑生成前驱体的潜力。更多详细信息请参见该主刊论文。