Partitioning of polycyclic aromatic hydrocarbons in heterogeneous clusters

• Main Authors: Bowal, Kimberly, Martin, Jacob W., Kraft, Markus
• 其他作者: School of Chemical and Biomedical Engineering
• 格式: Article
• 語言: English
• 出版: 2019
• 主題: Polycyclic Aromatic Hydrocarbons; Heterogeneous; Engineering::Chemical engineering
• 在線閱讀: https://hdl.handle.net/10356/80541; http://hdl.handle.net/10220/50370
• 機構: Nanyang Technological University

The morphologies of heterogeneous clusters of polycyclic aromatic hydrocarbons (PAHs) are investigated using molecular modelling. Clusters of up to 100 molecules containing combinations of the different sized PAHs circumcoronene, coronene, ovalene, or pyrene are evaluated. Replica exchange molecular...